-
Notifications
You must be signed in to change notification settings - Fork 363
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Clean config files and update some arch files
- Loading branch information
Showing
20 changed files
with
154 additions
and
130 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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)) $< |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Oops, something went wrong.