Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

LICENSE

@@ -1,6 +1,6 @@
 Copyright 2011-17 Max-Planck-Institut für Eisenforschung GmbH
 
-This program is free software: you can redistribute it and/or modify
+DAMASK is free software: you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
 the Free Software Foundation, either version 3 of the License, or
 (at your option) any later version.

PRIVATE

@@ -1 +1 @@
-Subproject commit 5e97c9ac2fa4f7748a1bc040c15889623a3afd1f
+Subproject commit ff93e6862501439bbcca055dcf956bb09c086dc5

VERSION

@@ -1 +1 @@
-v2.0.1-921-g67ac5c7
+v2.0.1-960-geddc2a6

examples/ConfigFiles/Phase_Isotropic_FreeSurface.config

@@ -0,0 +1,25 @@
+[Air]
+
+## Isotropic Material model to simulate free surfaces ##
+## For more information see paper Maiti+Eisenlohr2018, Scripta Materialia, 
+## "Fourier-based spectral method solution to finite strain crystal plasticity with free surfaces"
+
+elasticity              hooke
+plasticity              isotropic
+
+/dilatation/
+
+(output)                flowstress
+(output)                strainrate
+
+lattice_structure       isotropic
+c11                     110.9e9
+c12                     0.0
+taylorfactor            3
+tau0                    31e6
+gdot0                   0.001
+n                       20
+h0                      75e6
+tausat                  63e6
+w0                      2.25
+atol_resistance         1

img/COPYING

@@ -0,0 +1,94 @@
+Creative Commons Attribution-NoDerivatives 4.0 International Public License
+
+By exercising the Licensed Rights (defined below), You accept and agree to be bound by the terms and conditions of this Creative Commons Attribution-NoDerivatives 4.0 International Public License ("Public License"). To the extent this Public License may be interpreted as a contract, You are granted the Licensed Rights in consideration of Your acceptance of these terms and conditions, and the Licensor grants You such rights in consideration of benefits the Licensor receives from making the Licensed Material available under these terms and conditions.
+
+Section 1 – Definitions.
+
+    Adapted Material means material subject to Copyright and Similar Rights that is derived from or based upon the Licensed Material and in which the Licensed Material is translated, altered, arranged, transformed, or otherwise modified in a manner requiring permission under the Copyright and Similar Rights held by the Licensor. For purposes of this Public License, where the Licensed Material is a musical work, performance, or sound recording, Adapted Material is always produced where the Licensed Material is synched in timed relation with a moving image.
+    Copyright and Similar Rights means copyright and/or similar rights closely related to copyright including, without limitation, performance, broadcast, sound recording, and Sui Generis Database Rights, without regard to how the rights are labeled or categorized. For purposes of this Public License, the rights specified in Section 2(b)(1)-(2) are not Copyright and Similar Rights.
+    Effective Technological Measures means those measures that, in the absence of proper authority, may not be circumvented under laws fulfilling obligations under Article 11 of the WIPO Copyright Treaty adopted on December 20, 1996, and/or similar international agreements.
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+For the avoidance of doubt, this Section 4 supplements and does not replace Your obligations under this Public License where the Licensed Rights include other Copyright and Similar Rights.
+
+Section 5 – Disclaimer of Warranties and Limitation of Liability.
+
+    Unless otherwise separately undertaken by the Licensor, to the extent possible, the Licensor offers the Licensed Material as-is and as-available, and makes no representations or warranties of any kind concerning the Licensed Material, whether express, implied, statutory, or other. This includes, without limitation, warranties of title, merchantability, fitness for a particular purpose, non-infringement, absence of latent or other defects, accuracy, or the presence or absence of errors, whether or not known or discoverable. Where disclaimers of warranties are not allowed in full or in part, this disclaimer may not apply to You.
+    To the extent possible, in no event will the Licensor be liable to You on any legal theory (including, without limitation, negligence) or otherwise for any direct, special, indirect, incidental, consequential, punitive, exemplary, or other losses, costs, expenses, or damages arising out of this Public License or use of the Licensed Material, even if the Licensor has been advised of the possibility of such losses, costs, expenses, or damages. Where a limitation of liability is not allowed in full or in part, this limitation may not apply to You.
+
+    The disclaimer of warranties and limitation of liability provided above shall be interpreted in a manner that, to the extent possible, most closely approximates an absolute disclaimer and waiver of all liability.
+
+Section 6 – Term and Termination.
+
+    This Public License applies for the term of the Copyright and Similar Rights licensed here. However, if You fail to comply with this Public License, then Your rights under this Public License terminate automatically.
+
+    Where Your right to use the Licensed Material has terminated under Section 6(a), it reinstates:
+        automatically as of the date the violation is cured, provided it is cured within 30 days of Your discovery of the violation; or
+        upon express reinstatement by the Licensor.
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+    For the avoidance of doubt, the Licensor may also offer the Licensed Material under separate terms or conditions or stop distributing the Licensed Material at any time; however, doing so will not terminate this Public License.
+    Sections 1, 5, 6, 7, and 8 survive termination of this Public License.
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+
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+
+Section 8 – Interpretation.
+
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+    No term or condition of this Public License will be waived and no failure to comply consented to unless expressly agreed to by the Licensor.
+    Nothing in this Public License constitutes or may be interpreted as a limitation upon, or waiver of, any privileges and immunities that apply to the Licensor or You, including from the legal processes of any jurisdiction or authority.

img/DAMASK_QR-CodeBW.svg

@@ -5,11 +5,37 @@
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:svg="http://www.w3.org/2000/svg"
    xmlns="http://www.w3.org/2000/svg"
+   xmlns:sodipodi="http://sodipodi.sourceforge.net/DTD/sodipodi-0.dtd"
+   xmlns:inkscape="http://www.inkscape.org/namespaces/inkscape"
    viewBox="0 0 104.4 104.4"
    height="104.4"
    width="104.4"
    version="1.1"
-   id="svg4314">
+   id="svg4314"
+   sodipodi:docname="DAMASK_QR-CodeBW.svg"
+   inkscape:version="0.92.1 r15371">
+  <title
+     id="title4483">DAMASK QR code</title>
+  <sodipodi:namedview
+     pagecolor="#ffffff"
+     bordercolor="#666666"
+     borderopacity="1"
+     objecttolerance="10"
+     gridtolerance="10"
+     guidetolerance="10"
+     inkscape:pageopacity="0"
+     inkscape:pageshadow="2"
+     inkscape:window-width="1920"
+     inkscape:window-height="1001"
+     id="namedview6"
+     showgrid="false"
+     inkscape:zoom="2.2605364"
+     inkscape:cx="52.200001"
+     inkscape:cy="52.200001"
+     inkscape:window-x="-9"
+     inkscape:window-y="-9"
+     inkscape:window-maximized="1"
+     inkscape:current-layer="svg4314" />
   <metadata
      id="metadata4320">
     <rdf:RDF>
@@ -18,8 +44,32 @@
         <dc:format>image/svg+xml</dc:format>
         <dc:type
            rdf:resource="http://purl.org/dc/dcmitype/StillImage" />
-        <dc:title></dc:title>
+        <dc:title>DAMASK QR code</dc:title>
+        <cc:license
+           rdf:resource="http://creativecommons.org/licenses/by-nd/4.0/" />
+        <dc:creator>
+          <cc:Agent>
+            <dc:title>Franz Roters</dc:title>
+          </cc:Agent>
+        </dc:creator>
+        <dc:subject>
+          <rdf:Bag>
+            <rdf:li>DAMASK; Crystal Plasticity; Multi-Physics</rdf:li>
+          </rdf:Bag>
+        </dc:subject>
+        <dc:description>link to https://damask.mpie.de</dc:description>
       </cc:Work>
+      <cc:License
+         rdf:about="http://creativecommons.org/licenses/by-nd/4.0/">
+        <cc:permits
+           rdf:resource="http://creativecommons.org/ns#Reproduction" />
+        <cc:permits
+           rdf:resource="http://creativecommons.org/ns#Distribution" />
+        <cc:requires
+           rdf:resource="http://creativecommons.org/ns#Notice" />
+        <cc:requires
+           rdf:resource="http://creativecommons.org/ns#Attribution" />
+      </cc:License>
     </rdf:RDF>
   </metadata>
   <defs

img/LICENSE

@@ -0,0 +1,32 @@
+DAMASK logo:    Copyright 2011 Philip Eisenlohr, 
+                Max-Planck-Institut für Eisenforschung GmbH
+DAMASK QR code: Copyright 2016 Franz Roters,
+                Max-Planck-Institut für Eisenforschung GmbH
+
+These images are licensed according to the Attribution-NoDerivatives 4.0 International 
+(CC BY-ND 4.0) license.
+
+You should have received a copy of the Attribution-NoDerivatives 4.0 International license 
+along with these images. If not, see <http://creativecommons.org/licenses/by-nd/4.0/>
+
+The following is a human-readable summary of (and not a substitute for) the license:
+
+You are free to:
+
+    Share — copy and redistribute the material in any medium or format for any purpose,
+    even commercially.
+
+    The licensor cannot revoke these freedoms as long as you follow the license terms.
+
+Under the following terms:
+
+    Attribution — You must give appropriate credit, provide a link to the license, and 
+    indicate if changes were made. You may do so in any reasonable manner, but not in 
+    any way that suggests the licensor endorses you or your use.
+
+    NoDerivatives — If you remix, transform, or build upon the material, you may not
+    distribute the modified material.
+
+    No additional restrictions — You may not apply legal terms or technological measures
+    that legally restrict others from doing anything the license permits.
+

processing/post/addCauchy.py

@@ -72,6 +72,7 @@ for name in filenames:
   table.head_write()
 
 # ------------------------------------------ process data ------------------------------------------
+
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
     F = np.array(map(float,table.data[column[options.defgrad]:column[options.defgrad]+9]),'d').reshape(3,3)

processing/post/addSpectralDecomposition.py

@@ -22,7 +22,13 @@ parser.add_option('-t','--tensor',
                   dest = 'tensor',
                   action = 'extend', metavar = '<string LIST>',
                   help = 'heading of columns containing tensor field values')
+parser.add_option('--no-check',
+                  dest = 'rh',
+                  action = 'store_false',
+                  help = 'skip check for right-handed eigenvector basis')
 
+parser.set_defaults(rh = True,
+                    )
 (options,filenames) = parser.parse_args()
 
 if options.tensor is None:
@@ -43,7 +49,8 @@ for name in filenames:
 
   table.head_read()
 
-# ------------------------------------------ sanity checks ----------------------------------------
+
+# ------------------------------------------ assemble header 1 ------------------------------------
 
   items = {
             'tensor': {'dim': 9, 'shape': [3,3], 'labels':options.tensor, 'column': []},
@@ -57,8 +64,10 @@ for name in filenames:
       if dim != data['dim']: remarks.append('column {} is not a {}...'.format(what,type))
       else:
         items[type]['column'].append(table.label_index(what))
-        table.labels_append(['{}_eigval({})'.format(i+1,what) for i in range(3)])                   # extend ASCII header with new labels
+        for order in ['Min','Mid','Max']:
-        table.labels_append(['{}_eigvec({})'.format(i+1,what) for i in range(9)])                   # extend ASCII header with new labels
+          table.labels_append(['eigval{}({})'.format(order,what)])                                         # extend ASCII header with new labels
+        for order in ['Min','Mid','Max']:
+          table.labels_append(['{}_eigvec{}({})'.format(i+1,order,what) for i in range(3)])                # extend ASCII header with new labels
 
   if remarks != []: damask.util.croak(remarks)
   if errors  != []:
@@ -66,22 +75,22 @@ for name in filenames:
     table.close(dismiss = True)
     continue
 
-# ------------------------------------------ assemble header --------------------------------------
+# ------------------------------------------ assemble header 2 ------------------------------------
 
   table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
   table.head_write()
 
-# ------------------------------------------ process data ------------------------------------------
+# ------------------------------------------ process data -----------------------------------------
 
   outputAlive = True
   while outputAlive and table.data_read():                                                          # read next data line of ASCII table
     for type, data in items.iteritems():
       for column in data['column']:
         (u,v) = np.linalg.eigh(np.array(map(float,table.data[column:column+data['dim']])).reshape(data['shape']))
-        if np.dot(np.cross(v[:,0], v[:,1]), v[:,2]) < 0.0 : v[:, 2] *= -1.0                         # ensure right-handed coordinate system
+        if options.rh and np.dot(np.cross(v[:,0], v[:,1]), v[:,2]) < 0.0 : v[:, 2] *= -1.0          # ensure right-handed eigenvector basis
-        table.data_append(list(u))
+        table.data_append(list(u))                                                                  # vector of max,mid,min eigval
-        table.data_append(list(v.transpose().reshape(data['dim'])))
+        table.data_append(list(v.transpose().reshape(data['dim'])))                                 # 3x3=9 combo vector of max,mid,min eigvec coordinates
-    outputAlive = table.data_write()                                                                # output processed line
+    outputAlive = table.data_write()                                                                # output processed line in accordance with column labeling
 
 # ------------------------------------------ output finalization -----------------------------------
 

processing/post/postResults.py

@@ -451,9 +451,9 @@ def mapIncremental(label, mapping, N, base, new):
 # -----------------------------
 def OpenPostfile(name,type,nodal = False):
   """Open postfile with extrapolation mode 'translate'"""
-  p = {\
+  p = {
-         'spectral': MPIEspectral_result,\
+         'spectral': MPIEspectral_result,
-         'marc':     post_open,\
+         'marc':     post_open,
       }[type](name)
   p.extrapolation({True:'linear',False:'translate'}[nodal])
   p.moveto(1)
@@ -512,19 +512,19 @@ def ParsePostfile(p,filename, outputFormat):
 
   needs "outputFormat" for mapping of output names to postfile output indices
   """
-  stat = { \
+  stat = {
-  'IndexOfLabel': {}, \
+  'IndexOfLabel': {},
-  'Title': p.title(), \
+  'Title': p.title(),
-  'Extrapolation': p.extrapolate, \
+  'Extrapolation': p.extrapolate,
-  'NumberOfIncrements': p.increments(), \
+  'NumberOfIncrements': p.increments(),
-  'NumberOfNodes': p.nodes(), \
+  'NumberOfNodes': p.nodes(),
-  'NumberOfNodalScalars': p.node_scalars(), \
+  'NumberOfNodalScalars': p.node_scalars(),
-  'LabelOfNodalScalar': [None]*p.node_scalars() , \
+  'LabelOfNodalScalar': [None]*p.node_scalars(),
-  'NumberOfElements': p.elements(), \
+  'NumberOfElements': p.elements(),
-  'NumberOfElementalScalars': p.element_scalars(), \
+  'NumberOfElementalScalars': p.element_scalars(),
-  'LabelOfElementalScalar': [None]*p.element_scalars() , \
+  'LabelOfElementalScalar': [None]*p.element_scalars(),
-  'NumberOfElementalTensors': p.element_tensors(), \
+  'NumberOfElementalTensors': p.element_tensors(),
-  'LabelOfElementalTensor': [None]*p.element_tensors(), \
+  'LabelOfElementalTensor': [None]*p.element_tensors(),
   }
 
 # --- find labels
@@ -671,6 +671,9 @@ parser.add_option('-m','--map', dest='func',
 parser.add_option('-p','--type', dest='filetype',
                   metavar = 'string',
                   help = 'type of result file [auto]')
+parser.add_option('-q','--quiet', dest='verbose',
+                  action = 'store_false',
+                  help = 'suppress verbose output')
 
 group_material = OptionGroup(parser,'Material identifier')
 
@@ -711,24 +714,26 @@ parser.add_option_group(group_material)
 parser.add_option_group(group_general)
 parser.add_option_group(group_special)
 
-parser.set_defaults(info = False)
+parser.set_defaults(info = False,
-parser.set_defaults(legacy = False)
+                    verbose = True,
-parser.set_defaults(nodal = False)
+                    legacy = False,
-parser.set_defaults(prefix = '')
+                    nodal = False,
-parser.set_defaults(suffix = '')
+                    prefix = '',
-parser.set_defaults(dir = 'postProc')
+                    suffix = '',
-parser.set_defaults(filetype = None)
+                    dir = 'postProc',
-parser.set_defaults(func = 'avg')
+                    filetype = None,
-parser.set_defaults(homog = '1')
+                    func = 'avg',
-parser.set_defaults(cryst = '1')
+                    homog = '1',
-parser.set_defaults(phase = '1')
+                    cryst = '1',
-parser.set_defaults(filter = '')
+                    phase = '1',
-parser.set_defaults(sep = [])
+                    filter = '',
-parser.set_defaults(sort = [])
+                    sep = [],
-parser.set_defaults(inc = False)
+                    sort = [],
-parser.set_defaults(time = False)
+                    inc = False,
-parser.set_defaults(separateFiles = False)
+                    time = False,
-parser.set_defaults(getIncrements= False)
+                    separateFiles = False,
+                    getIncrements= False,
+                   )
 
 (options, files) = parser.parse_args()
 
@@ -797,6 +802,7 @@ options.sep.reverse()
 
 # --- start background messaging
 
+if options.verbose:
   bg = damask.util.backgroundMessage()
   bg.start()
 
@@ -816,7 +822,7 @@ me = {
       'Constitutive':   options.phase,
      }
 
-bg.set_message('parsing .output files...')
+if options.verbose: bg.set_message('parsing .output files...')
 
 for what in me:
   outputFormat[what] = ParseOutputFormat(filename, what, me[what])
@@ -824,9 +830,10 @@ for what in me:
     print("\nsection '{}' not found in <{}>".format(me[what], what))
     print('\n'.join(map(lambda x:'  [%s]'%x, outputFormat[what]['specials']['brothers'])))
 
-bg.set_message('opening result file...')
+if options.verbose: bg.set_message('opening result file...')
+
 p = OpenPostfile(filename+extension,options.filetype,options.nodal)
-bg.set_message('parsing result file...')
+if options.verbose: bg.set_message('parsing result file...')
 stat = ParsePostfile(p, filename, outputFormat)
 if options.filetype == 'marc':
   stat['NumberOfIncrements'] -= 1             # t16 contains one "virtual" increment (at 0)
@@ -870,8 +877,7 @@ if options.info:
 
 elementsOfNode = {}
 for e in range(stat['NumberOfElements']):
-  if e%1000 == 0:
+  if options.verbose and e%1000 == 0: bg.set_message('connect elem %i...'%e)
-    bg.set_message('connect elem %i...'%e)
   for n in map(p.node_sequence,p.element(e).items):
     if n not in elementsOfNode:
       elementsOfNode[n] = [p.element_id(e)]
@@ -893,8 +899,7 @@ memberCount = 0
 
 if options.nodalScalar:
   for n in range(stat['NumberOfNodes']):
-    if n%1000 == 0:
+    if options.verbose and n%1000 == 0: bg.set_message('scan node %i...'%n)
-      bg.set_message('scan node %i...'%n)
     myNodeID = p.node_id(n)
     myNodeCoordinates = [p.node(n).x, p.node(n).y, p.node(n).z]
     myElemID = 0
@@ -928,8 +933,7 @@ if options.nodalScalar:
 
 else:
   for e in range(stat['NumberOfElements']):
-    if e%1000 == 0:
+    if options.verbose and e%1000 == 0: bg.set_message('scan elem %i...'%e)
-      bg.set_message('scan elem %i...'%e)
     myElemID = p.element_id(e)
     myIpCoordinates = ipCoords(p.element(e).type, map(lambda node: [node.x, node.y, node.z],
                                                          map(p.node, map(p.node_sequence, p.element(e).items))))
@@ -995,7 +999,7 @@ if 'none' not in map(str.lower, options.sort):
       theKeys.append('x[0][%i]'%where[criterium])
 
 sortKeys = eval('lambda x:(%s)'%(','.join(theKeys)))
-bg.set_message('sorting groups...')
+if options.verbose: bg.set_message('sorting groups...')
 groups.sort(key = sortKeys)                                                                         # in-place sorting to save mem
 
 
@@ -1014,7 +1018,7 @@ standard = ['inc'] + \
 
 # ---------------------------   loop over positions   --------------------------------
 
-bg.set_message('getting map between positions and increments...')
+if options.verbose: bg.set_message('getting map between positions and increments...')
 
 incAtPosition = {}
 positionOfInc = {}
@@ -1075,7 +1079,7 @@ for incCount,position in enumerate(locations):     # walk through locations
       member += 1
       if member%1000 == 0:
         time_delta = ((len(locations)*memberCount)/float(member+incCount*memberCount)-1.0)*(time.time()-time_start)
-        bg.set_message('(%02i:%02i:%02i) processing point %i of %i from increment %i (position %i)...'
+        if options.verbose: bg.set_message('(%02i:%02i:%02i) processing point %i of %i from increment %i (position %i)...'
           %(time_delta//3600,time_delta%3600//60,time_delta%60,member,memberCount,increments[incCount],position))
 
       newby = []                                                                                    # current member's data

processing/pre/3DRVEfrom2Dang.py

@@ -0,0 +1,119 @@
+#!/usr/bin/env python2.7
+# -*- coding: UTF-8 no BOM -*-
+
+import os,sys,math
+from optparse import OptionParser
+import damask
+import pipes
+
+scriptName = os.path.splitext(os.path.basename(__file__))[0]
+scriptID   = ' '.join([scriptName,damask.version])
+
+# --------------------------------------------------------------------
+#                                MAIN
+# --------------------------------------------------------------------
+
+parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', 
+                      description ='generate 3D RVE from .ang files of EBSD slices .',
+                      version = scriptID)
+
+parser.add_option('--offset',
+                  dest='offset',
+                  type='float',
+                  help='offset of EBSD slices [%default]',
+                  metavar='float')
+parser.add_option('--outname',
+                  dest='outName',
+                  type='string',
+                  help='output file name [%default]',  metavar='string')    
+parser.add_option('--vtr',
+                  action="store_true",
+                  dest='vtr')
+parser.add_option('--geom',
+                  action="store_true",
+                  dest='geom')
+parser.set_defaults(offset = 1.0,
+                    outName = 'RVE3D')
+
+(options,filenames) = parser.parse_args()
+
+numFiles = len(filenames)
+formatwidth = 1+int(math.log10(numFiles))
+
+# copy original files to tmp files to not alter originals
+for i in range(numFiles):
+  sliceID = 'slice' + str(i).zfill(formatwidth) + '.tmp'
+  strCommand = 'cp ' + pipes.quote(filenames[i]) + ' ' + sliceID
+  os.system(strCommand)
+
+# modify tmp files
+print('Add z-coordinates')
+for i in range(numFiles):
+  sliceID = 'slice' + str(i).zfill(formatwidth) + '.tmp'
+  strCommand = 'OIMgrainFile_toTable ' + sliceID
+  os.system(strCommand)
+  strCommand = 'addCalculation --label 3Dpos --formula "np.array(#pos#.tolist()+[' + str(i*options.offset) + '])" ' + sliceID
+  os.system(strCommand)
+
+# join temp files into one
+
+print('\n Colocate files')
+fileOut = open(options.outName + '.ang','w')
+
+# take header information from 1st file
+sliceID = 'slice' + str(0).zfill(formatwidth) + '.tmp'
+fileRead = open(sliceID)
+data = fileRead.readlines()
+fileRead.close()
+headerLines = int(data[0].split()[0])
+fileOut.write(str(headerLines+1) + '\t header\n')
+for line in data[1:headerLines]:
+  fileOut.write(line)
+fileOut.write(scriptID + '\t' + ' '.join(sys.argv[1:]) + '\n')
+for line in data[headerLines:]:
+  fileOut.write(line)
+
+# append other files content without header
+for i in range(numFiles-1):
+  sliceID = 'slice' + str(i+1).zfill(formatwidth) + '.tmp'
+  fileRead = open(sliceID)
+  data = fileRead.readlines()
+  fileRead.close()
+  headerLines = int(data[0].split()[0])
+  for line in data[headerLines+1:]:
+    fileOut.write(line)
+fileOut.close()
+
+# tidy up and add phase column 
+print('\n Remove temp data and add phase info')
+strCommand = 'filterTable --black pos ' + options.outName + '.ang'
+os.system(strCommand)
+strCommand = 'reLabel --label 3Dpos --substitute pos ' + options.outName + '.ang'
+os.system(strCommand)
+strCommand = 'addCalculation -l phase -f 1 ' + options.outName + '.ang'
+os.system(strCommand)
+
+
+# create geom file when asked for
+if options.geom:
+  print('\n Build geometry file')
+  strCommand = 'geom_fromTable --phase phase --eulers euler --coordinates pos ' + pipes.quote(options.outName) + '.ang'
+  os.system(strCommand)
+
+# create paraview file when asked for
+
+if options.vtr:
+  print('\n Build Paraview file')
+  strCommand = 'addIPFcolor --eulers euler --pole 0.0 0.0 1.0 ' + options.outName + '.ang'
+  os.system(strCommand)
+  strCommand = 'vtk_rectilinearGrid ' + pipes.quote(options.outName) + '.ang'
+  os.system(strCommand)
+  os.rename(pipes.quote(options.outName) + '_pos(cell)'+'.vtr', pipes.quote(options.outName) + '.vtr')
+  strCommand = 'vtk_addRectilinearGridData --vtk '+ pipes.quote(options.outName) + '.vtr --color IPF_001_cubic '\
+               + pipes.quote(options.outName) + '.ang'
+  os.system(strCommand)
+  
+# delete tmp files
+for i in range(numFiles):
+  sliceID = 'slice' + str(i).zfill(formatwidth) + '.tmp'
+  os.remove(sliceID)

src/CMakeLists.txt

@@ -74,10 +74,8 @@ add_library (PLASTIC OBJECT
   "plastic_disloUCLA.f90"
   "plastic_isotropic.f90"
   "plastic_phenopowerlaw.f90"
-  "plastic_titanmod.f90"
   "plastic_nonlocal.f90"
-  "plastic_none.f90"
+  "plastic_none.f90")
-  "plastic_phenoplus.f90")
 add_dependencies(PLASTIC DAMASK_HELPERS)
 list(APPEND OBJECTFILES $<TARGET_OBJECTS:PLASTIC>)
 

src/CPFEM.f90

@@ -113,7 +113,11 @@ end subroutine CPFEM_initAll
 !> @brief allocate the arrays defined in module CPFEM and initialize them
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_init
- use, intrinsic :: iso_fortran_env                                                                 ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt
  use IO, only: &

src/CPFEM2.f90

@@ -82,7 +82,11 @@ end subroutine CPFEM_initAll
 !> @brief allocate the arrays defined in module CPFEM and initialize them
 !--------------------------------------------------------------------------------------------------
 subroutine CPFEM_init
- use, intrinsic :: iso_fortran_env                                                                 ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt
  use IO, only: &

src/DAMASK_marc2017.f90

@@ -0,0 +1 @@
+DAMASK_marc.f90

src/DAMASK_spectral.f90

@@ -7,8 +7,11 @@
 !> results
 !--------------------------------------------------------------------------------------------------
 program DAMASK_spectral
- use, intrinsic :: &
+#ifdef __GFORTRAN__
-   iso_fortran_env                                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt, &
    pLongInt, &

src/FEsolving.f90

@@ -43,7 +43,11 @@ contains
 !> solver the information is provided by the interface module
 !--------------------------------------------------------------------------------------------------
 subroutine FE_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level, &
    debug_FEsolving, &

src/IO.f90

@@ -81,7 +81,11 @@ contains
 !> @brief only outputs revision number
 !--------------------------------------------------------------------------------------------------
 subroutine IO_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  
  implicit none
 
@@ -1587,6 +1591,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
 ! DAMASK_marc errors
  case (700_pInt)
    msg = 'invalid materialpoint result requested'
+ case (701_pInt)
+   msg = 'not supported input file format, use Marc 2016 or earlier'
 
 !-------------------------------------------------------------------------------------------------
 ! errors related to spectral solver

src/commercialFEM_fileList.f90

@@ -28,8 +28,6 @@
 #include "plastic_none.f90"
 #include "plastic_isotropic.f90"
 #include "plastic_phenopowerlaw.f90"
-#include "plastic_phenoplus.f90"
-#include "plastic_titanmod.f90"
 #include "plastic_dislotwin.f90"
 #include "plastic_disloUCLA.f90"
 #include "plastic_nonlocal.f90"

src/constitutive.f90

@@ -37,7 +37,11 @@ contains
 !> @brief allocates arrays pointing to array of the various constitutive modules
 !--------------------------------------------------------------------------------------------------
 subroutine constitutive_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal
  use debug, only: &
@@ -70,10 +74,8 @@ subroutine constitutive_init()
    PLASTICITY_none_ID, &
    PLASTICITY_isotropic_ID, &
    PLASTICITY_phenopowerlaw_ID, &
-   PLASTICITY_phenoplus_ID, &
    PLASTICITY_dislotwin_ID, &
    PLASTICITY_disloucla_ID, &
-   PLASTICITY_titanmod_ID, &
    PLASTICITY_nonlocal_ID ,&
    SOURCE_thermal_dissipation_ID, &
    SOURCE_thermal_externalheat_ID, &
@@ -93,10 +95,8 @@ subroutine constitutive_init()
    PLASTICITY_NONE_label, &
    PLASTICITY_ISOTROPIC_label, &
    PLASTICITY_PHENOPOWERLAW_label, &
-   PLASTICITY_PHENOPLUS_label, &
    PLASTICITY_DISLOTWIN_label, &
    PLASTICITY_DISLOUCLA_label, &
-   PLASTICITY_TITANMOD_label, &
    PLASTICITY_NONLOCAL_label, &
    SOURCE_thermal_dissipation_label, &
    SOURCE_thermal_externalheat_label, &
@@ -113,10 +113,8 @@ subroutine constitutive_init()
  use plastic_none
  use plastic_isotropic
  use plastic_phenopowerlaw
- use plastic_phenoplus
  use plastic_dislotwin
  use plastic_disloucla
- use plastic_titanmod
  use plastic_nonlocal
  use source_thermal_dissipation
  use source_thermal_externalheat
@@ -158,10 +156,8 @@ subroutine constitutive_init()
  if (any(phase_plasticity == PLASTICITY_NONE_ID))          call plastic_none_init
  if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID))     call plastic_isotropic_init(FILEUNIT)
  if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init(FILEUNIT)
- if (any(phase_plasticity == PLASTICITY_PHENOPLUS_ID))     call plastic_phenoplus_init(FILEUNIT)
  if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID))     call plastic_dislotwin_init(FILEUNIT)
  if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID))     call plastic_disloucla_init(FILEUNIT)
- if (any(phase_plasticity == PLASTICITY_TITANMOD_ID))      call plastic_titanmod_init(FILEUNIT)
  if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
   call plastic_nonlocal_init(FILEUNIT)
   call plastic_nonlocal_stateInit()
@@ -218,11 +214,6 @@ subroutine constitutive_init()
            thisNoutput => plastic_phenopowerlaw_Noutput
            thisOutput => plastic_phenopowerlaw_output
            thisSize   => plastic_phenopowerlaw_sizePostResult
-         case (PLASTICITY_PHENOPLUS_ID) plasticityType
-           outputName = PLASTICITY_PHENOPLUS_label
-           thisNoutput => plastic_phenoplus_Noutput
-           thisOutput => plastic_phenoplus_output
-           thisSize   => plastic_phenoplus_sizePostResult
          case (PLASTICITY_DISLOTWIN_ID) plasticityType
            outputName = PLASTICITY_DISLOTWIN_label
            thisNoutput => plastic_dislotwin_Noutput
@@ -233,11 +224,6 @@ subroutine constitutive_init()
            thisNoutput => plastic_disloucla_Noutput
            thisOutput => plastic_disloucla_output
            thisSize   => plastic_disloucla_sizePostResult
-         case (PLASTICITY_TITANMOD_ID) plasticityType
-           outputName = PLASTICITY_TITANMOD_label
-           thisNoutput => plastic_titanmod_Noutput
-           thisOutput => plastic_titanmod_output
-           thisSize   => plastic_titanmod_sizePostResult
          case (PLASTICITY_NONLOCAL_ID) plasticityType
            outputName = PLASTICITY_NONLOCAL_label
            thisNoutput => plastic_nonlocal_Noutput
@@ -392,11 +378,8 @@ function constitutive_homogenizedC(ipc,ip,el)
  use material, only: &
    phase_plasticity, &
    material_phase, &
-   PLASTICITY_TITANMOD_ID, &
    PLASTICITY_DISLOTWIN_ID, &
    PLASTICITY_DISLOUCLA_ID
- use plastic_titanmod, only: &
-   plastic_titanmod_homogenizedC
  use plastic_dislotwin, only: &
    plastic_dislotwin_homogenizedC
  use lattice, only: &
@@ -412,8 +395,6 @@ function constitutive_homogenizedC(ipc,ip,el)
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
      constitutive_homogenizedC = plastic_dislotwin_homogenizedC(ipc,ip,el)
-   case (PLASTICITY_TITANMOD_ID) plasticityType
-     constitutive_homogenizedC = plastic_titanmod_homogenizedC (ipc,ip,el)
    case default plasticityType
      constitutive_homogenizedC = lattice_C66(1:6,1:6,material_phase (ipc,ip,el))
  end select plasticityType
@@ -434,19 +415,13 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
    thermalMapping, &
    PLASTICITY_dislotwin_ID, &
    PLASTICITY_disloucla_ID, &
-   PLASTICITY_titanmod_ID, &
+   PLASTICITY_nonlocal_ID
-   PLASTICITY_nonlocal_ID, &
-   PLASTICITY_phenoplus_ID
- use plastic_titanmod, only: &
-   plastic_titanmod_microstructure
  use plastic_nonlocal, only: &
    plastic_nonlocal_microstructure
  use plastic_dislotwin, only: &
    plastic_dislotwin_microstructure
  use plastic_disloucla, only: &
    plastic_disloucla_microstructure
- use plastic_phenoplus, only: &
-   plastic_phenoplus_microstructure
 
  implicit none
  integer(pInt), intent(in) :: &
@@ -470,12 +445,8 @@ subroutine constitutive_microstructure(orientations, Fe, Fp, ipc, ip, el)
      call plastic_dislotwin_microstructure(temperature(ho)%p(tme),ipc,ip,el)
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
      call plastic_disloucla_microstructure(temperature(ho)%p(tme),ipc,ip,el)
-   case (PLASTICITY_TITANMOD_ID) plasticityType
-     call plastic_titanmod_microstructure (temperature(ho)%p(tme),ipc,ip,el)
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      call plastic_nonlocal_microstructure (Fe,Fp,ip,el)
-   case (PLASTICITY_PHENOPLUS_ID) plasticityType
-     call plastic_phenoplus_microstructure(orientations,ipc,ip,el)
  end select plasticityType
 
 end subroutine constitutive_microstructure
@@ -501,23 +472,17 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
    PLASTICITY_NONE_ID, &
    PLASTICITY_ISOTROPIC_ID, &
    PLASTICITY_PHENOPOWERLAW_ID, &
-   PLASTICITY_PHENOPLUS_ID, &
    PLASTICITY_DISLOTWIN_ID, &
    PLASTICITY_DISLOUCLA_ID, &
-   PLASTICITY_TITANMOD_ID, &
    PLASTICITY_NONLOCAL_ID
  use plastic_isotropic, only: &
    plastic_isotropic_LpAndItsTangent
  use plastic_phenopowerlaw, only: &
    plastic_phenopowerlaw_LpAndItsTangent
- use plastic_phenoplus, only: &
-   plastic_phenoplus_LpAndItsTangent
  use plastic_dislotwin, only: &
    plastic_dislotwin_LpAndItsTangent
  use plastic_disloucla, only: &
    plastic_disloucla_LpAndItsTangent
- use plastic_titanmod, only: &
-   plastic_titanmod_LpAndItsTangent
  use plastic_nonlocal, only: &
    plastic_nonlocal_LpAndItsTangent
 
@@ -560,8 +525,6 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
      call plastic_isotropic_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      call plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
-   case (PLASTICITY_PHENOPLUS_ID) plasticityType
-     call plastic_phenoplus_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v,ipc,ip,el)
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      call plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v, &
                                            temperature(ho)%p(tme),ip,el)
@@ -571,9 +534,6 @@ subroutine constitutive_LpAndItsTangent(Lp, dLp_dTstar3333, dLp_dFi3333, Tstar_v
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
      call plastic_disloucla_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v, &
                                             temperature(ho)%p(tme), ipc,ip,el)
-   case (PLASTICITY_TITANMOD_ID) plasticityType
-     call plastic_titanmod_LpAndItsTangent(Lp,dLp_dMstar,Mstar_v, &
-                                           temperature(ho)%p(tme), ipc,ip,el)
  end select plasticityType
 
  dLp_dTstar3333 = math_Plain99to3333(dLp_dMstar)
@@ -884,10 +844,8 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
    PLASTICITY_none_ID, &
    PLASTICITY_isotropic_ID, &
    PLASTICITY_phenopowerlaw_ID, &
-   PLASTICITY_phenoplus_ID, &
    PLASTICITY_dislotwin_ID, &
    PLASTICITY_disloucla_ID, &
-   PLASTICITY_titanmod_ID, &
    PLASTICITY_nonlocal_ID, &
    SOURCE_damage_isoDuctile_ID, &
    SOURCE_damage_anisoBrittle_ID, &
@@ -897,14 +855,10 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
    plastic_isotropic_dotState
  use plastic_phenopowerlaw, only: &
    plastic_phenopowerlaw_dotState
- use plastic_phenoplus, only: &
-   plastic_phenoplus_dotState
  use plastic_dislotwin, only: &
    plastic_dislotwin_dotState
  use plastic_disloucla, only: &
    plastic_disloucla_dotState
- use plastic_titanmod, only: &
-   plastic_titanmod_dotState
  use plastic_nonlocal, only: &
    plastic_nonlocal_dotState
  use source_damage_isoDuctile, only: &
@@ -950,17 +904,12 @@ subroutine constitutive_collectDotState(Tstar_v, FeArray, FpArray, subdt, subfra
      call plastic_isotropic_dotState    (Tstar_v,ipc,ip,el)
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      call plastic_phenopowerlaw_dotState(Tstar_v,ipc,ip,el)
-   case (PLASTICITY_PHENOPLUS_ID) plasticityType
-     call plastic_phenoplus_dotState    (Tstar_v,ipc,ip,el)
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
      call plastic_dislotwin_dotState    (Tstar_v,temperature(ho)%p(tme), &
                                          ipc,ip,el)
    case (PLASTICITY_DISLOUCLA_ID) plasticityType
      call plastic_disloucla_dotState    (Tstar_v,temperature(ho)%p(tme), &
                                          ipc,ip,el)
-   case (PLASTICITY_TITANMOD_ID) plasticityType
-     call plastic_titanmod_dotState     (Tstar_v,temperature(ho)%p(tme), &
-                                         ipc,ip,el)
    case (PLASTICITY_NONLOCAL_ID) plasticityType
      call plastic_nonlocal_dotState     (Tstar_v,FeArray,FpArray,temperature(ho)%p(tme), &
                                          subdt,subfracArray,ip,el)
@@ -1093,10 +1042,8 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
    PLASTICITY_NONE_ID, &
    PLASTICITY_ISOTROPIC_ID, &
    PLASTICITY_PHENOPOWERLAW_ID, &
-   PLASTICITY_PHENOPLUS_ID, &
    PLASTICITY_DISLOTWIN_ID, &
    PLASTICITY_DISLOUCLA_ID, &
-   PLASTICITY_TITANMOD_ID, &
    PLASTICITY_NONLOCAL_ID, &
    SOURCE_damage_isoBrittle_ID, &
    SOURCE_damage_isoDuctile_ID, &
@@ -1106,14 +1053,10 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
    plastic_isotropic_postResults
  use plastic_phenopowerlaw, only: &
    plastic_phenopowerlaw_postResults
- use plastic_phenoplus, only: &
-   plastic_phenoplus_postResults
  use plastic_dislotwin, only: &
    plastic_dislotwin_postResults
  use plastic_disloucla, only: &
    plastic_disloucla_postResults
- use plastic_titanmod, only: &
-   plastic_titanmod_postResults
  use plastic_nonlocal, only: &
    plastic_nonlocal_postResults
  use source_damage_isoBrittle, only: &
@@ -1153,16 +1096,11 @@ function constitutive_postResults(Tstar_v, FeArray, ipc, ip, el)
  endPos = plasticState(material_phase(ipc,ip,el))%sizePostResults
 
  plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
-   case (PLASTICITY_TITANMOD_ID) plasticityType
-     constitutive_postResults(startPos:endPos) = plastic_titanmod_postResults(ipc,ip,el)
    case (PLASTICITY_ISOTROPIC_ID) plasticityType
      constitutive_postResults(startPos:endPos) = plastic_isotropic_postResults(Tstar_v,ipc,ip,el)
    case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
        plastic_phenopowerlaw_postResults(Tstar_v,ipc,ip,el)
-   case (PLASTICITY_PHENOPLUS_ID) plasticityType
-     constitutive_postResults(startPos:endPos) = &
-       plastic_phenoplus_postResults(Tstar_v,ipc,ip,el)
    case (PLASTICITY_DISLOTWIN_ID) plasticityType
      constitutive_postResults(startPos:endPos) = &
        plastic_dislotwin_postResults(Tstar_v,temperature(ho)%p(tme),ipc,ip,el)

src/crystallite.f90

@@ -137,7 +137,11 @@ contains
 !> @brief allocates and initialize per grain variables
 !--------------------------------------------------------------------------------------------------
 subroutine crystallite_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_info, &
    debug_reset, &
@@ -3092,27 +3096,41 @@ logical function crystallite_stateJump(ipc,ip,el)
    c, &
    p, &
    mySource, &
+   myOffsetPlasticDeltaState, &
+   myOffsetSourceDeltaState, &
    mySizePlasticDeltaState, &
    mySizeSourceDeltaState
 
  c = phasememberAt(ipc,ip,el)
  p = phaseAt(ipc,ip,el)
+
  call constitutive_collectDeltaState(crystallite_Tstar_v(1:6,ipc,ip,el), crystallite_Fe(1:3,1:3,ipc,ip,el), ipc,ip,el)
+
+ myOffsetPlasticDeltaState = plasticState(p)%offsetDeltaState
  mySizePlasticDeltaState   = plasticState(p)%sizeDeltaState
- if( any(IEEE_is_NaN(plasticState(p)%deltaState(:,c)))) then                                       ! NaN occured in deltaState
+
+ if( any(IEEE_is_NaN(plasticState(p)%deltaState(1:mySizePlasticDeltaState,c)))) then                                       ! NaN occured in deltaState
    crystallite_stateJump = .false.
    return
  endif
- plasticState(p)%state(1:mySizePlasticDeltaState,c) = plasticState(p)%state(1:mySizePlasticDeltaState,c) + &
+
+ plasticState(p)%state(myOffsetPlasticDeltaState + 1_pInt                 : &
+                       myOffsetPlasticDeltaState + mySizePlasticDeltaState,c) = &
+ plasticState(p)%state(myOffsetPlasticDeltaState + 1_pInt                 : &
+                       myOffsetPlasticDeltaState + mySizePlasticDeltaState,c) + &
     plasticState(p)%deltaState(1:mySizePlasticDeltaState,c)
+
  do mySource = 1_pInt, phase_Nsources(p)
+   myOffsetSourceDeltaState = sourceState(p)%p(mySource)%offsetDeltaState
    mySizeSourceDeltaState   = sourceState(p)%p(mySource)%sizeDeltaState
-   if( any(IEEE_is_NaN(sourceState(p)%p(mySource)%deltaState(:,c)))) then                          ! NaN occured in deltaState
+   if (any(IEEE_is_NaN(sourceState(p)%p(mySource)%deltaState(1:mySizeSourceDeltaState,c)))) then   ! NaN occured in deltaState
      crystallite_stateJump = .false.
      return
    endif
-   sourceState(p)%p(mySource)%state(1:mySizeSourceDeltaState,c) = &
+   sourceState(p)%p(mySource)%state(myOffsetSourceDeltaState + 1_pInt                : &
-     sourceState(p)%p(mySource)%state(1:mySizeSourceDeltaState,c) + &
+                                    myOffsetSourceDeltaState + mySizeSourceDeltaState,c) = &
+   sourceState(p)%p(mySource)%state(myOffsetSourceDeltaState + 1_pInt                : &
+                                    myOffsetSourceDeltaState + mySizeSourceDeltaState,c) + &
      sourceState(p)%p(mySource)%deltaState(1:mySizeSourceDeltaState,c)
  enddo
 
@@ -3123,7 +3141,9 @@ logical function crystallite_stateJump(ipc,ip,el)
              .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0_pInt)) then
    write(6,'(a,i8,1x,i2,1x,i3, /)') '<< CRYST >> update state at el ip ipc ',el,ip,ipc
    write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> deltaState', plasticState(p)%deltaState(1:mySizePlasticDeltaState,c)
-   write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> new state',  plasticState(p)%state     (1:mySizePlasticDeltaState,c)
+   write(6,'(a,/,(12x,12(e12.5,1x)),/)') '<< CRYST >> new state', &
+     plasticState(p)%state(myOffsetSourceDeltaState + 1_pInt                : &
+                           myOffsetSourceDeltaState + mySizeSourceDeltaState,c)
  endif
 #endif
 

src/damage_local.f90

@@ -41,7 +41,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine damage_local_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                         ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/damage_none.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine damage_none_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pInt 
  use IO, only: &

src/damage_nonlocal.f90

@@ -46,7 +46,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine damage_nonlocal_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/debug.f90

@@ -102,7 +102,11 @@ contains
 !> @brief reads in parameters from debug.config and allocates arrays
 !--------------------------------------------------------------------------------------------------
 subroutine debug_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use numerics, only: &
    nStress, &
    nState, &

src/homogenization.f90

@@ -71,7 +71,11 @@ contains
 !> @brief module initialization
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use math, only: &
    math_I3
  use debug, only: &

src/homogenization_RGC.f90

@@ -72,7 +72,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_RGC_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/homogenization_isostrain.f90

@@ -49,7 +49,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_isostrain_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal
  use debug, only: &

src/homogenization_none.f90

@@ -18,7 +18,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine homogenization_none_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/hydrogenflux_cahnhilliard.f90

@@ -51,7 +51,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine hydrogenflux_cahnhilliard_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/hydrogenflux_isoconc.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine hydrogenflux_isoconc_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/kinematics_cleavage_opening.f90

@@ -51,7 +51,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_cleavage_opening_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_hydrogen_strain.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_hydrogen_strain_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_slipplane_opening.f90

@@ -51,7 +51,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_slipplane_opening_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_thermal_expansion.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_thermal_expansion_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/kinematics_vacancy_strain.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine kinematics_vacancy_strain_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/lattice.f90

@@ -1243,7 +1243,11 @@ contains
 !> @brief Module initialization
 !--------------------------------------------------------------------------------------------------
 subroutine lattice_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_open_file,&
    IO_open_jobFile_stat, &

src/material.f90

@@ -25,10 +25,8 @@ module material
    PLASTICITY_none_label                = 'none', &
    PLASTICITY_isotropic_label           = 'isotropic', &
    PLASTICITY_phenopowerlaw_label       = 'phenopowerlaw', &
-   PLASTICITY_phenoplus_label           = 'phenoplus', &
    PLASTICITY_dislotwin_label           = 'dislotwin', &
    PLASTICITY_disloucla_label           = 'disloucla', &
-   PLASTICITY_titanmod_label            = 'titanmod', &
    PLASTICITY_nonlocal_label            = 'nonlocal', &
    SOURCE_thermal_dissipation_label     = 'thermal_dissipation', &
    SOURCE_thermal_externalheat_label    = 'thermal_externalheat', &
@@ -74,10 +72,8 @@ module material
                  PLASTICITY_none_ID, &
                  PLASTICITY_isotropic_ID, &
                  PLASTICITY_phenopowerlaw_ID, &
-                 PLASTICITY_phenoplus_ID, &
                  PLASTICITY_dislotwin_ID, &
                  PLASTICITY_disloucla_ID, &
-                 PLASTICITY_titanmod_ID, &
                  PLASTICITY_nonlocal_ID
  end enum
 
@@ -312,10 +308,8 @@ module material
    PLASTICITY_none_ID, &
    PLASTICITY_isotropic_ID, &
    PLASTICITY_phenopowerlaw_ID, &
-   PLASTICITY_phenoplus_ID, &
    PLASTICITY_dislotwin_ID, &
    PLASTICITY_disloucla_ID, &
-   PLASTICITY_titanmod_ID, &
    PLASTICITY_nonlocal_ID, &
    SOURCE_thermal_dissipation_ID, &
    SOURCE_thermal_externalheat_ID, &
@@ -367,7 +361,11 @@ contains
 !> material.config
 !--------------------------------------------------------------------------------------------------
 subroutine material_init()
- use, intrinsic :: iso_fortran_env                             ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_error, &
    IO_open_file, &
@@ -985,14 +983,10 @@ subroutine material_parsePhase(fileUnit,myPart)
              phase_plasticity(section) = PLASTICITY_ISOTROPIC_ID
            case (PLASTICITY_PHENOPOWERLAW_label)
              phase_plasticity(section) = PLASTICITY_PHENOPOWERLAW_ID
-           case (PLASTICITY_PHENOPLUS_label)
-             phase_plasticity(section) = PLASTICITY_PHENOPLUS_ID
            case (PLASTICITY_DISLOTWIN_label)
              phase_plasticity(section) = PLASTICITY_DISLOTWIN_ID
            case (PLASTICITY_DISLOUCLA_label)
              phase_plasticity(section) = PLASTICITY_DISLOUCLA_ID
-           case (PLASTICITY_TITANMOD_label)
-             phase_plasticity(section) = PLASTICITY_TITANMOD_ID
            case (PLASTICITY_NONLOCAL_label)
              phase_plasticity(section) = PLASTICITY_NONLOCAL_ID
            case default

src/math.f90

@@ -172,7 +172,11 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine math_init
 
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use numerics, only: fixedSeed
  use IO,       only: IO_timeStamp
 
@@ -1435,34 +1439,36 @@ end function math_RtoQ
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief rotation matrix from Euler angles (in radians)
+!> @brief rotation matrix from Bunge-Euler (3-1-3) angles (in radians)
-!> @details rotation matrix is meant to represent a PASSIVE rotation, 
+!> @details rotation matrix is meant to represent a PASSIVE rotation, composed of INTRINSIC
-!> @details composed of INTRINSIC rotations around the axes of the 
+!> @details rotations around the axes of the details rotating reference frame.
-!> @details rotating reference frame 
+!> @details similar to eu2om from "D Rowenhorst et al. Consistent representations of and conversions
-!> @details (see http://en.wikipedia.org/wiki/Euler_angles for definitions)
+!> @details between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)", but R is transposed
 !--------------------------------------------------------------------------------------------------
 pure function math_EulerToR(Euler)
 
  implicit none
  real(pReal), dimension(3), intent(in) :: Euler
  real(pReal), dimension(3,3) :: math_EulerToR
- real(pReal) c1, c, c2, s1, s, s2
+ real(pReal) :: c1, C, c2, s1, S, s2
 
- C1 = cos(Euler(1))
+ c1 = cos(Euler(1))
  C  = cos(Euler(2))
- C2 = cos(Euler(3))
+ c2 = cos(Euler(3))
- S1 = sin(Euler(1))
+ s1 = sin(Euler(1))
  S  = sin(Euler(2))
- S2 = sin(Euler(3))
+ s2 = sin(Euler(3))
 
- math_EulerToR(1,1)=C1*C2-S1*S2*C
+ math_EulerToR(1,1) =  c1*c2 -s1*C*s2
- math_EulerToR(1,2)=-C1*S2-S1*C2*C
+ math_EulerToR(1,2) = -c1*s2 -s1*C*c2
- math_EulerToR(1,3)=S1*S
+ math_EulerToR(1,3) =  s1*S
- math_EulerToR(2,1)=S1*C2+C1*S2*C
+
- math_EulerToR(2,2)=-S1*S2+C1*C2*C
+ math_EulerToR(2,1) =  s1*c2 +c1*C*s2
- math_EulerToR(2,3)=-C1*S
+ math_EulerToR(2,2) = -s1*s2 +c1*C*c2
- math_EulerToR(3,1)=S2*S
+ math_EulerToR(2,3) = -c1*S
- math_EulerToR(3,2)=C2*S
+
+ math_EulerToR(3,1) =  S*s2
+ math_EulerToR(3,2) =  S*c2
  math_EulerToR(3,3) =  C
  
  math_EulerToR = transpose(math_EulerToR)  ! convert to passive rotation
@@ -1471,29 +1477,29 @@ end function math_EulerToR
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief quaternion (w+ix+jy+kz) from 3-1-3 Euler angles (in radians)
+!> @brief quaternion (w+ix+jy+kz) from Bunge-Euler (3-1-3) angles (in radians)
-!> @details quaternion is meant to represent a PASSIVE rotation, 
+!> @details rotation matrix is meant to represent a PASSIVE rotation, composed of INTRINSIC
-!> @details composed of INTRINSIC rotations around the axes of the 
+!> @details rotations around the axes of the details rotating reference frame.
-!> @details rotating reference frame 
+!> @details similar to eu2qu from "D Rowenhorst et al. Consistent representations of and
-!> @details (see http://en.wikipedia.org/wiki/Euler_angles for definitions)
+!> @details conversions between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)", but
+!> @details Q is conjucated and Q is not reversed for Q(0) < 0.
 !--------------------------------------------------------------------------------------------------
 pure function math_EulerToQ(eulerangles)
 
  implicit none
  real(pReal), dimension(3), intent(in) :: eulerangles
  real(pReal), dimension(4) :: math_EulerToQ
- real(pReal), dimension(3) :: halfangles
+ real(pReal) :: c, s, sigma, delta
- real(pReal) :: c, s
 
- halfangles = 0.5_pReal * eulerangles
+ c = cos(0.5_pReal * eulerangles(2))
+ s = sin(0.5_pReal * eulerangles(2))
+ sigma = 0.5_pReal * (eulerangles(1)+eulerangles(3))
+ delta = 0.5_pReal * (eulerangles(1)-eulerangles(3))
  
- c = cos(halfangles(2))
+ math_EulerToQ= [c * cos(sigma), &
- s = sin(halfangles(2))
+                 s * cos(delta), &
-
+                 s * sin(delta), &
- math_EulerToQ= [cos(halfangles(1)+halfangles(3)) * c, &
+                 c * sin(sigma) ]
-                 cos(halfangles(1)-halfangles(3)) * s, &
-                 sin(halfangles(1)-halfangles(3)) * s, &
-                 sin(halfangles(1)+halfangles(3)) * c ]
  math_EulerToQ = math_qConj(math_EulerToQ)                                                          ! convert to passive rotation
 
 end function math_EulerToQ
@@ -1504,6 +1510,8 @@ end function math_EulerToQ
 !> @details rotation matrix is meant to represent a ACTIVE rotation
 !> @details (see http://en.wikipedia.org/wiki/Euler_angles for definitions)
 !> @details formula for active rotation taken from http://mathworld.wolfram.com/RodriguesRotationFormula.html
+!> @details equivalent to eu2om (P=-1) from "D Rowenhorst et al. Consistent representations of and
+!> @details conversions between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)"
 !--------------------------------------------------------------------------------------------------
 pure function math_axisAngleToR(axis,omega)
 
@@ -1511,31 +1519,31 @@ pure function math_axisAngleToR(axis,omega)
  real(pReal), dimension(3,3) :: math_axisAngleToR
  real(pReal), dimension(3), intent(in) :: axis
  real(pReal), intent(in) :: omega
- real(pReal), dimension(3) :: axisNrm
+ real(pReal), dimension(3) :: n
  real(pReal) :: norm,s,c,c1
 
  norm = norm2(axis)
- if (norm > 1.0e-8_pReal) then                             ! non-zero rotation
+ wellDefined: if (norm > 1.0e-8_pReal) then
-   axisNrm = axis/norm                                     ! normalize axis to be sure
+   n = axis/norm                                           ! normalize axis to be sure
 
    s = sin(omega)
    c = cos(omega)
    c1 = 1.0_pReal - c
 
-   math_axisAngleToR(1,1) =  c + c1*axisNrm(1)**2.0_pReal
+   math_axisAngleToR(1,1) =  c + c1*n(1)**2.0_pReal
-   math_axisAngleToR(1,2) = -s*axisNrm(3) + c1*axisNrm(1)*axisNrm(2)
+   math_axisAngleToR(1,2) =  c1*n(1)*n(2) - s*n(3)
-   math_axisAngleToR(1,3) =  s*axisNrm(2) + c1*axisNrm(1)*axisNrm(3)
+   math_axisAngleToR(1,3) =  c1*n(1)*n(3) + s*n(2)
                              
-   math_axisAngleToR(2,1) =  s*axisNrm(3) + c1*axisNrm(2)*axisNrm(1)
+   math_axisAngleToR(2,1) =  c1*n(1)*n(2) + s*n(3)
-   math_axisAngleToR(2,2) =  c + c1*axisNrm(2)**2.0_pReal
+   math_axisAngleToR(2,2) =  c + c1*n(2)**2.0_pReal
-   math_axisAngleToR(2,3) = -s*axisNrm(1) + c1*axisNrm(2)*axisNrm(3)
+   math_axisAngleToR(2,3) =  c1*n(2)*n(3) - s*n(1)
                              
-   math_axisAngleToR(3,1) = -s*axisNrm(2) + c1*axisNrm(3)*axisNrm(1)
+   math_axisAngleToR(3,1) =  c1*n(1)*n(3) - s*n(2)
-   math_axisAngleToR(3,2) =  s*axisNrm(1) + c1*axisNrm(3)*axisNrm(2)
+   math_axisAngleToR(3,2) =  c1*n(2)*n(3) + s*n(1)
-   math_axisAngleToR(3,3) =  c + c1*axisNrm(3)**2.0_pReal
+   math_axisAngleToR(3,3) =  c + c1*n(3)**2.0_pReal
- else
+ else wellDefined
    math_axisAngleToR = math_I3
- endif
+ endif wellDefined
  
 end function math_axisAngleToR
 
@@ -1544,6 +1552,8 @@ end function math_axisAngleToR
 !> @brief rotation matrix from axis and angle (in radians)
 !> @details rotation matrix is meant to represent a PASSIVE rotation
 !> @details (see http://en.wikipedia.org/wiki/Euler_angles for definitions)
+!> @details eq-uivalent to eu2qu (P=+1) from "D Rowenhorst et al. Consistent representations of and
+!> @details conversions between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)"
 !--------------------------------------------------------------------------------------------------
 pure function math_EulerAxisAngleToR(axis,omega)
 
@@ -1582,6 +1592,8 @@ end function math_EulerAxisAngleToQ
 !> @details (see http://en.wikipedia.org/wiki/Euler_angles for definitions)
 !> @details formula for active rotation taken from
 !> @details http://en.wikipedia.org/wiki/Rotation_representation_%28mathematics%29#Rodrigues_parameters
+!> @details equivalent to eu2qu (P=+1) from "D Rowenhorst et al. Consistent representations of and
+!> @details conversions between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)"
 !--------------------------------------------------------------------------------------------------
 pure function math_axisAngleToQ(axis,omega)
 
@@ -1592,13 +1604,13 @@ pure function math_axisAngleToQ(axis,omega)
  real(pReal), dimension(3) :: axisNrm
  real(pReal) :: norm
 
- norm = sqrt(math_mul3x3(axis,axis))
+ norm = norm2(axis)
- rotation: if (norm > 1.0e-8_pReal) then
+ wellDefined: if (norm > 1.0e-8_pReal) then
    axisNrm = axis/norm                                                                              ! normalize axis to be sure
    math_axisAngleToQ = [cos(0.5_pReal*omega), sin(0.5_pReal*omega) * axisNrm(1:3)]
- else rotation
+ else wellDefined
    math_axisAngleToQ = [1.0_pReal,0.0_pReal,0.0_pReal,0.0_pReal]
- endif rotation
+ endif wellDefined
 
 end function math_axisAngleToQ
 

src/mesh.f90

@@ -472,7 +472,11 @@ contains
 !! Order and routines strongly depend on type of solver
 !--------------------------------------------------------------------------------------------------
 subroutine mesh_init(ip,el)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use DAMASK_interface
  use IO, only: &
 #ifdef Abaqus
@@ -706,7 +710,6 @@ integer(pInt) function mesh_FEasCP(what,myID)
    mesh_FEasCP = lookupMap(2_pInt,upper)
    return
  endif
- ! this might be the reason for the heap problems
  binarySearch: do while (upper-lower > 1_pInt)
    center = (lower+upper)/2_pInt
    if (lookupMap(1_pInt,center) < myID) then
@@ -1692,13 +1695,15 @@ subroutine mesh_marc_count_cpElements(fileUnit)
  use IO,   only: IO_lc, &
                  IO_stringValue, &
                  IO_stringPos, &
-                 IO_countContinuousIntValues
+                 IO_countContinuousIntValues, &
+                 IO_error, &
+                 IO_intValue
                  
  implicit none
  integer(pInt), intent(in) :: fileUnit
  
  integer(pInt), allocatable, dimension(:) :: chunkPos
- integer(pInt) :: i
+ integer(pInt) :: i, version
  character(len=300):: line
 
  mesh_NcpElems = 0_pInt
@@ -1709,15 +1714,26 @@ subroutine mesh_marc_count_cpElements(fileUnit)
  do 
    read (fileUnit,610,END=620) line
    chunkPos = IO_stringPos(line)
-
+   if ( IO_lc(IO_stringValue(line,chunkPos,1_pInt)) == 'version') then
+     version = IO_intValue(line,chunkPos,2_pInt)
+     if (version < 13) then                                                                             ! Marc 2016 or earlier
+       rewind(fileUnit)
+       do 
+         read (fileUnit,610,END=620) line
+         chunkPos = IO_stringPos(line)
          if ( IO_lc(IO_stringValue(line,chunkPos,1_pInt)) == 'hypoelastic') then
            do i=1_pInt,3_pInt+hypoelasticTableStyle  ! Skip 3 or 4 lines
              read (fileUnit,610,END=620) line
            enddo
-       mesh_NcpElems = mesh_NcpElems + IO_countContinuousIntValues(fileUnit)                        ! why not simply mesh_NcpElems = IO_countContinuousIntValues(fileUnit)?
+           mesh_NcpElems = mesh_NcpElems + IO_countContinuousIntValues(fileUnit)                        ! why not simply mesh_NcpElems = IO_countContinuousIntValues(fileUnit)? keyword hypoelastic might appear several times
            exit
          endif
        enddo
+     else                                                                                                  ! Marc2017 and later
+       call IO_error(error_ID=701_pInt)
+     end if
+   end if
+ enddo     
 
 620 end subroutine mesh_marc_count_cpElements
 

src/numerics.f90

@@ -198,7 +198,11 @@ contains
 ! a sanity check
 !--------------------------------------------------------------------------------------------------
 subroutine numerics_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_error, &

src/plastic_disloUCLA.f90

@@ -119,7 +119,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_disloUCLA_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/plastic_dislotwin.f90

@@ -198,7 +198,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_dislotwin_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    dEq0, &
    dNeq0, &

src/plastic_isotropic.f90

@@ -60,15 +60,18 @@ module plastic_isotropic
      flowstress, &
      accumulatedShear
  end type
+
  type, private :: tIsotropicAbsTol                                                                  !< internal alias for abs tolerance in state
    real(pReal), pointer :: &                                                                        ! scalars along NipcMyInstance
      flowstress, &
      accumulatedShear
  end type
+
  type(tIsotropicState), allocatable, dimension(:), private :: &                                       !< state aliases per instance
    state, &
    state0, &
    dotState
+
  type(tIsotropicAbsTol), allocatable, dimension(:), private :: &                                       !< state aliases per instance
    stateAbsTol
 
@@ -87,7 +90,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_isotropic_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level, &
    debug_constitutive, &
@@ -293,9 +300,9 @@ subroutine plastic_isotropic_init(fileUnit)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-     sizeState    = 2_pInt                                                                           ! flowstress, accumulated_shear
+     sizeDotState   = 2_pInt                                                                         ! flowstress, accumulated_shear
-     sizeDotState = sizeState                                                                        ! both evolve
      sizeDeltaState = 0_pInt                                                                         ! no sudden jumps in state
+     sizeState      = sizeDotState + sizeDeltaState
      plasticState(phase)%sizeState = sizeState
      plasticState(phase)%sizeDotState = sizeDotState
      plasticState(phase)%sizeDeltaState = sizeDeltaState

src/plastic_none.f90

@@ -26,7 +26,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_none_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level, &
    debug_constitutive, &

src/plastic_phenopowerlaw.f90

@@ -123,7 +123,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine plastic_phenopowerlaw_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    dEq0
  use debug, only: &

src/porosity_none.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine porosity_none_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/porosity_phasefield.f90

@@ -48,7 +48,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine porosity_phasefield_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/prec.f90

@@ -40,19 +40,20 @@ module prec
  type, public :: tState
    integer(pInt) :: &
      sizeState        = 0_pInt, &                                                                   !< size of state
-     sizeDotState = 0_pInt, &                                                                       !< size of dot state, i.e. parts of the state that are integrated
+     sizeDotState     = 0_pInt, &                                                                   !< size of dot state, i.e. state(1:sizeDot) follows time evolution by dotState rates
-     sizeDeltaState = 0_pInt, &                                                                     !< size of delta state, i.e. parts of the state that have discontinuous rates
+     offsetDeltaState = 0_pInt, &                                                                   !< offset of delta state
+     sizeDeltaState   = 0_pInt, &                                                                   !< size of delta state, i.e. state(offset+1:offset+sizeDot) follows time evolution by deltaState increments
      sizePostResults  = 0_pInt                                                                      !< size of output data
    real(pReal), pointer,     dimension(:), contiguous :: &
      atolState
    real(pReal), pointer,     dimension(:,:), contiguous :: &                                        ! a pointer is needed here because we might point to state/doState. However, they will never point to something, but are rather allocated and, hence, contiguous 
+     state0, &
      state, &                                                                                       !< state
-     dotState, &                                                                                    !< state rate
+     dotState, &                                                                                    !< rate of state change
-     state0
+     deltaState                                                                                     !< increment of state change
    real(pReal), allocatable, dimension(:,:) :: &
      partionedState0, &
      subState0, &
-     deltaState, &
      previousDotState, &                                                                            !< state rate of previous xxxx
      previousDotState2, &                                                                           !< state rate two xxxx ago
      RK4dotState
@@ -110,8 +111,11 @@ contains
 !> @brief reporting precision
 !--------------------------------------------------------------------------------------------------
 subroutine prec_init
- use, intrinsic :: &
+#ifdef __GFORTRAN__
-   iso_fortran_env                                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
 
  implicit none
  external :: &

src/source_damage_anisoBrittle.f90

@@ -63,7 +63,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_damage_anisoBrittle_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_damage_anisoDuctile.f90

@@ -67,7 +67,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_damage_anisoDuctile_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_damage_isoBrittle.f90

@@ -53,7 +53,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_damage_isoBrittle_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_damage_isoDuctile.f90

@@ -53,7 +53,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_damage_isoDuctile_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_thermal_dissipation.f90

@@ -39,7 +39,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_thermal_dissipation_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_thermal_externalheat.f90

@@ -45,7 +45,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_thermal_externalheat_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_vacancy_irradiation.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_vacancy_irradiation_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_vacancy_phenoplasticity.f90

@@ -39,7 +39,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_vacancy_phenoplasticity_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/source_vacancy_thermalfluc.f90

@@ -41,7 +41,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine source_vacancy_thermalfluc_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use debug, only: &
    debug_level,&
    debug_constitutive,&

src/spectral_damage.f90

@@ -60,7 +60,11 @@ contains
 !> @brief allocates all neccessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
 subroutine spectral_damage_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_intOut, &
    IO_read_realFile, &

src/spectral_interface.f90

@@ -42,7 +42,9 @@ contains
 !! information on computation to screen
 !--------------------------------------------------------------------------------------------------
 subroutine DAMASK_interface_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+ use, intrinsic :: &
+   iso_fortran_env
+
  use system_routines, only: &
    getHostName
 

src/spectral_mech_AL.f90

@@ -84,7 +84,11 @@ contains
 !> @todo use sourced allocation, e.g. allocate(Fdot,source = F_lastInc)
 !--------------------------------------------------------------------------------------------------
 subroutine AL_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_intOut, &
    IO_read_realFile, &

src/spectral_mech_Basic.f90

@@ -72,7 +72,11 @@ contains
 !> @brief allocates all neccessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
 subroutine basicPETSc_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_intOut, &
    IO_read_realFile, &

src/spectral_mech_Polarisation.f90

@@ -84,7 +84,11 @@ contains
 !> @todo use sourced allocation, e.g. allocate(Fdot,source = F_lastInc)
 !--------------------------------------------------------------------------------------------------
 subroutine Polarisation_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_intOut, &
    IO_read_realFile, &

src/spectral_thermal.f90

@@ -60,7 +60,11 @@ contains
 !> @brief allocates all neccessary fields and fills them with data, potentially from restart info
 !--------------------------------------------------------------------------------------------------
 subroutine spectral_thermal_init
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_intOut, &
    IO_read_realFile, &

src/spectral_utilities.f90

@@ -160,7 +160,11 @@ contains
 !> Initializes FFTW.
 !--------------------------------------------------------------------------------------------------
 subroutine utilities_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_error, &
    IO_warning, &

src/thermal_adiabatic.f90

@@ -46,7 +46,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine thermal_adiabatic_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/thermal_conduction.f90

@@ -47,7 +47,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine thermal_conduction_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/thermal_isothermal.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine thermal_isothermal_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt 

src/vacancyflux_cahnhilliard.f90

@@ -61,7 +61,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine vacancyflux_cahnhilliard_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/vacancyflux_isochempot.f90

@@ -44,7 +44,11 @@ contains
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
 subroutine vacancyflux_isochempot_init(fileUnit)
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use IO, only: &
    IO_read, &
    IO_lc, &

src/vacancyflux_isoconc.f90

@@ -16,7 +16,11 @@ contains
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
 subroutine vacancyflux_isoconc_init()
- use, intrinsic :: iso_fortran_env                                                                  ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
+#ifdef __GFORTRAN__
+ use, intrinsic :: iso_fortran_env, only: &
+   compiler_version, &
+   compiler_options
+#endif
  use prec, only: &
    pReal, &
    pInt