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Update PSI regtester to libxc 4.3.4
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@mkrack
mkrack committed Mar 15, 2019
1 parent 44b70af commit a76625f
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Showing 6 changed files with 26 additions and 30 deletions.
8 changes: 4 additions & 4 deletions arch/Linux-x86-64-gfortran-regtest.pdbg
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@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
CC = gcc
CPP =
FC = mpif90
Expand All @@ -13,8 +13,8 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
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8 changes: 4 additions & 4 deletions arch/Linux-x86-64-gfortran-regtest.psmp
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@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
CC = gcc
CPP =
FC = mpif90
Expand All @@ -13,8 +13,8 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
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8 changes: 4 additions & 4 deletions arch/Linux-x86-64-gfortran-regtest.sdbg
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@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.2.3
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
CC = gcc
CPP =
FC = gfortran
Expand All @@ -9,8 +9,8 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
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8 changes: 4 additions & 4 deletions arch/Linux-x86-64-gfortran-regtest.ssmp
View file
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.2.3
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
CC = gcc
CPP =
FC = gfortran
Expand All @@ -9,8 +9,8 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
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12 changes: 5 additions & 7 deletions arch/Linux-x86-64-intel-regtest.popt
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@@ -1,8 +1,6 @@
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel MPI, MKL, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel MPI, MKL, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)

include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static

Expand All @@ -12,8 +10,8 @@ ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)/lib

LIBINT_INC = $(INTEL_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(INTEL_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(INTEL_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(INTEL_DIR)/libxc/4.2.3/lib
LIBXC_INC = $(INTEL_DIR)/libxc/4.3.4/include
LIBXC_LIB = $(INTEL_DIR)/libxc/4.3.4/lib
LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.9/lib

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12 changes: 5 additions & 7 deletions arch/Linux-x86-64-intel-regtest.psmp
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@@ -1,8 +1,6 @@
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel MPI, MKL, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
# Intel MPI, MKL, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)

include $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static

Expand All @@ -12,8 +10,8 @@ ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib

LIBINT_INC = $(INTEL_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(INTEL_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(INTEL_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(INTEL_DIR)/libxc/4.2.3/lib
LIBXC_INC = $(INTEL_DIR)/libxc/4.3.4/include
LIBXC_LIB = $(INTEL_DIR)/libxc/4.3.4/lib
LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.9/lib

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