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Clean config files and update some arch files
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mkrack committed Oct 17, 2018
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52 changes: 26 additions & 26 deletions arch/Linux-x86-64-gfortran.sdbg
Original file line number Diff line number Diff line change
@@ -1,38 +1,38 @@
# Tested with: GFortran 6.4.0, LAPACK 3.5.0, FFTW 3.3, Libint 1.1.4, Libxc 4.0.4, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2018)
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.4, Libxc 4.2.3, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.0.4-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.4-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
DFLAGS = -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM\
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
DFLAGS = -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion\
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation\
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow\
-Wunused-but-set-variable -Wunused-variable -Werror
FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form\
-ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer\
-g -mtune=generic -std=f2008\
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)\
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \
-Wunused-but-set-variable -Wunused-variable \
-Werror
FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \
-ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \
-g -mtune=generic -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC) \
$(WFLAGS)
LDFLAGS = $(FCFLAGS) -static
LIBS = $(LIBPATH)/liblapack-gnu-regtest.a\
$(LIBPATH)/libblas-gnu-regtest.a\
$(FFTW_LIB)/libfftw3.a\
$(LIBXC_LIB)/libxcf03.a\
$(LIBXC_LIB)/libxc.a\
$(LIBINT_LIB)/libderiv.a\
$(LIBINT_LIB)/libint.a\
$(LIBXSMM_LIB)/libxsmmf.a\
$(LIBXSMM_LIB)/libxsmm.a\
LDFLAGS = $(FCFLAGS) -fsanitize=leak
LIBS = $(LIBPATH)/liblapack-gnu-regtest.a \
$(LIBPATH)/libblas-gnu-regtest.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(LIBXSMM_LIB)/libxsmmf.a \
$(LIBXSMM_LIB)/libxsmm.a \
-ldl -lpthread
32 changes: 16 additions & 16 deletions arch/Linux-x86-64-gfortran.sopt
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, LAPACK 3.5.0, FFTW 3.3, Libint 1.1.4, Libxc 4.0.4, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2018)
# Tested with: GFortran 6.4.0, LAPACK 3.5.0, FFTW 3.3, Libint 1.1.4, Libxc 4.2.3, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
CC = gcc
CPP =
FC = gfortran
Expand All @@ -9,24 +9,24 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.4-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.4-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.0.4/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.0.4/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
DFLAGS = -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM\
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
-ftree-vectorize -funroll-loops -mtune=native -std=f2008\
FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)
LDFLAGS = $(FCFLAGS) -static
LIBS = $(LIBPATH)/liblapack-gnu.a\
$(LIBPATH)/libblas-gnu.a\
$(FFTW_LIB)/libfftw3.a\
$(LIBXC_LIB)/libxcf03.a\
$(LIBXC_LIB)/libxc.a\
$(LIBINT_LIB)/libderiv.a\
$(LIBINT_LIB)/libint.a\
$(LIBXSMM_LIB)/libxsmmf.a\
$(LIBXSMM_LIB)/libxsmm.a\
-ldl -lpthread
LIBS = $(LIBPATH)/liblapack-gnu.a \
$(LIBPATH)/libblas-gnu.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a \
$(LIBXSMM_LIB)/libxsmmf.a \
$(LIBXSMM_LIB)/libxsmm.a \
-lpthread -ldl
5 changes: 3 additions & 2 deletions arch/Linux-x86-64-intel-minimal.popt
Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411 and
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel MPI, MKL
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)

Expand All @@ -20,7 +21,7 @@ LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
Expand Down
5 changes: 3 additions & 2 deletions arch/Linux-x86-64-intel-minimal.psmp
Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411 and
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel MPI, MKL
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)

Expand All @@ -21,7 +22,7 @@ LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
Expand Down
12 changes: 7 additions & 5 deletions arch/Linux-x86-64-intel-regtest.popt
Original file line number Diff line number Diff line change
@@ -1,5 +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 MPI, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.1.2
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411 and
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel MPI, MKL, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.1.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)

include $(MPI_PATH)/plumed/2.1.2/lib/plumed/src/lib/Plumed.inc.static
Expand All @@ -26,7 +27,8 @@ DFLAGS = -D__ELPA=201705 -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXS
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS) -O2
FCFLAGS = $(DFLAGS) -O2 -funroll-loops -fpp -free
FCFLAGS = $(DFLAGS) -O2
FCFLAGS += -fpp -free -funroll-loops
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
Expand All @@ -41,9 +43,9 @@ LIBS = $(PLUMED_DEPENDENCIES) -lz
LIBS += $(ELPA_LIB)/libelpa.a -lstdc++
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
-Wl,--end-group
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
Expand Down
57 changes: 57 additions & 0 deletions arch/Linux-x86-64-intel-regtest.psmp
Original file line number Diff line number Diff line change
@@ -0,0 +1,57 @@
# Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411 and
# Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
# Intel MPI, MKL, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.1.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)

include $(MPI_PATH)/plumed/2.1.2/lib/plumed/src/lib/Plumed.inc.static

ELPA_VER = 2017.05.003
ELPA_INC = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
ELPA_LIB = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib

LIBINT_INC = $(INTEL_DIR)/libint/1.1.4-LARGE_L/include
LIBINT_LIB = $(INTEL_DIR)/libint/1.1.4-LARGE_L/lib
LIBXC_INC = $(INTEL_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(INTEL_DIR)/libxc/4.2.3/lib
LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.9/lib

CC = mpicc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__ELPA=201705 -D__F2008 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS) -O2 -fopenmp
FCFLAGS = $(DFLAGS) -O2 -fopenmp
FCFLAGS += -fpp -free -funroll-loops
FCFLAGS += -fp-model precise
FCFLAGS += -g -traceback
FCFLAGS += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
FCFLAGS += -I$(LIBINT_INC)
FCFLAGS += -I$(LIBXC_INC)
FCFLAGS += -I$(LIBXSMM_INC)
FCFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
LDFLAGS = $(FCFLAGS) -static-intel -static_mpi
LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main
MKL_LIB = ${MKLROOT}/lib/intel64
LIBS = $(PLUMED_DEPENDENCIES) -lz
LIBS += $(ELPA_LIB)/libelpa_openmp.a -lstdc++
LIBS += $(MKL_LIB)/libmkl_scalapack_lp64.a \
-Wl,--start-group \
$(MKL_LIB)/libmkl_intel_lp64.a \
${MKL_LIB}/libmkl_sequential.a \
$(MKL_LIB)/libmkl_core.a \
${MKL_LIB}/libmkl_blacs_intelmpi_lp64.a \
-Wl,--end-group
LIBS += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
LIBS += $(LIBINT_LIB)/libderiv.a $(LIBINT_LIB)/libint.a
LIBS += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a

# Required due to memory leak that occurs if high optimisations are used
mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
$(FC) -c $(subst O2,O0,$(FCFLAGS)) $<
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran-regtest

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand All @@ -30,9 +27,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="YES"
export ASAN_OPTIONS="detect_leaks=1"
Expand Down
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran-regtest

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand Down Expand Up @@ -31,9 +28,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="YES"
export ASAN_OPTIONS="detect_leaks=1"
Expand Down
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran-regtest

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand All @@ -30,9 +27,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="YES"
export ASAN_OPTIONS="detect_leaks=1"
Expand Down
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran-regtest

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand Down Expand Up @@ -31,9 +28,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="YES"
export ASAN_OPTIONS="detect_leaks=1"
Expand Down
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran-static

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand All @@ -30,9 +27,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="NO"

Expand Down
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran-static

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand All @@ -30,9 +27,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="NO"

Expand Down
6 changes: 0 additions & 6 deletions tools/regtesting/regtest_conf/Linux-x86-64-gfortran.pdbg.conf
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand All @@ -30,9 +27,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if the g95 compiler or the valgrind memchecker is used
leakcheck="YES"

Expand Down
6 changes: 0 additions & 6 deletions tools/regtesting/regtest_conf/Linux-x86-64-gfortran.popt.conf
Original file line number Diff line number Diff line change
@@ -1,9 +1,6 @@
# Name of the Fortran compiler used
export FORT_C_NAME=gfortran

# Name and path to the MPI Fortran compiler used
export MPI_F90=mpif90

# Base directory of CP2K
dir_base=$PWD

Expand All @@ -30,9 +27,6 @@ maxtasks=$(nproc --all)
# or restrict their number
#maxtasks=8

# Turn YES to stop regression testing if there are no changes in the svn repository
emptycheck="NO"

# Turn YES if a memory leak checker is used
leakcheck="NO"

Expand Down

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