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46ede8169c
new file: g/git-lfs/git-lfs-3.1.2.eb new file: h/h5py/h5py-3.2.1-intel-2021a.eb new file: l/libcint/libcint-4.4.0-intel-2020b.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2020b-Python-3.8.6.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz new file: o/obspy/obspy-1.3.0-fosscuda-2020b.eb new file: p/PROJ/PROJ-8.0.1-GCCcore-10.2.0.eb new file: p/PillowSIMD/Pillow-SIMD-7.1.2-GCCcore-10.2.0.eb new file: p/PySCF/PySCF-2.0.1-foss-2021a.eb new file: p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken new file: p/pyproj/pyproj-3.0.1-GCCcore-10.2.0.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old new file: q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken modified: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2021a-Python-3.9.5.eb new file: s/scikit-learn/scikit-learn-0.23.2-fosscuda-2020b.eb new file: t/TotalView/TotalView-2022.1.11.eb new file: t/torchaudio/torchaudio-0.10.0-fosscuda-2020b-Python-3.8.6-PyTorch-1.10.0.eb new file: t/torchvision/torchvision-0.11.3-fosscuda-2020b-PyTorch-1.10.0.eb new file: v/VASP/VASP-6.3.0-VTST-fix.patch new file: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential-march=znver3-karolina.eb new file: v/VASP/VASP-6.3.1-intel-2020b-mkl=sequential-vtst-karolina.eb deleted: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb deleted: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb
22 lines
973 B
Diff
22 lines
973 B
Diff
diff -ru vasp.6.3.0.vtst.orig/src/main.F vasp.6.3.0.vtst/src/main.F
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--- vasp.6.3.0.vtst.orig/src/main.F 2022-04-07 08:59:17.923790000 +0200
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+++ vasp.6.3.0.vtst/src/main.F 2022-04-07 09:22:30.232763424 +0200
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@@ -922,7 +922,7 @@
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! init all chains (INCAR reader)
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!-----------------------------------------------------------------------
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LCHAIN = IMAGES > 0 .AND. .NOT.AFQMC_SET % ACTIVE
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- IF (LCHAIN) CALL chain_init( T_INFO, IO)
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+ CALL chain_init( T_INFO, IO)
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!-----------------------------------------------------------------------
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!xml finish copying parameters from INCAR to xml file
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! no INCAR reading from here
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@@ -3517,7 +3517,7 @@
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ENDIF
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CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
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- LATT_CUR%A,LATT_CUR%B,IO%IU6)
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+ TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
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CALL PARALLEL_TEMPERING(NSTEP,T_INFO%NIONS,DYN%POSION,DYN%VEL,TOTEN,TIFOR,DYN%TEBEG,DYN%TEEND, &
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LATT_CUR%A,LATT_CUR%B,IO%IU6)
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