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863f26e6c1
new file: o/OpenMolcas/OpenMolcas-22.06-increase_MxShll.patch new file: o/OpenMolcas/OpenMolcas-22.06-intel-2022a.eb deleted: g/GROMACS/GROMACS-2020.3-foss-2020b-PLUMED-2.7.3.eb
13 lines
576 B
Diff
13 lines
576 B
Diff
diff -ruN OpenMolcas-v22.06.orig/src/Include/Molcas.fh OpenMolcas-v22.06/src/Include/Molcas.fh
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--- OpenMolcas-v22.06.orig/src/Include/Molcas.fh 2023-01-03 08:39:47.368839000 +0100
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+++ OpenMolcas-v22.06/src/Include/Molcas.fh 2023-01-03 08:41:44.103750000 +0100
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@@ -14,7 +14,7 @@
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Integer, Parameter :: mxroot = 600
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Integer, Parameter :: mxNemoAtom = 200
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Integer, Parameter :: Mxdbsc=1000
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- Integer, Parameter :: MxShll=1000
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+ Integer, Parameter :: MxShll=2000
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#else
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Integer, Parameter :: mxAtom = 6
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Integer, Parameter :: mxroot = 2
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