I am afraid, I cannot attach files to this thread. Whenever I try, the following error message pops up:
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Sorry, the board attachment quota has been reached.
Here is the intent of makefile.include used to compile VASP
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# Default precompiler options
CPP_OPTIONS = -DHOST=\"Lise:cpu-clx\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP \
-DVASP2WANNIER90 \
-DVASP_HDF5 \
-Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj -Dsysv \
-DUSELIBXC
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort -I${MKLROOT}/include/intel64/lp64 -I"${MKLROOT}/include" -qopenmp
FCL = mpiifort -norpath -echo -link_mpi=opt
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w -xCORE-AVX512 -fp-model=precise
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icx
CFLAGS_LIB = -O2 -xCORE-AVX512
FFLAGS_LIB = -O2 -xCORE-AVX512
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o getshmem.o
# For the parser library
CXX_PARS = icpx
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
# VASP_TARGET_CPU = -xHOST
# FFLAGS += $(VASP_TARGET_CPU)
WANNIER90_ROOT = $(VASP_INSTALL_DIR)/wannier90-3.1.0
LLIBS += $(WANNIER90_ROOT)/libwannier.a
LIBXC = $(VASP_INSTALL_DIR)/libxc-6.2.2/install
LLIBS += $(LIBXC)/lib/libxcf90.a $(LIBXC)/lib/libxcf03.a $(LIBXC)/lib/libxc.a
INCS += -I$(LIBXC)/include/
CPP_OPTIONS += -Dlibbeef
LIBBEEF_ROOT = $(VASP_INSTALL_DIR)/libbeef/install/
LLIBS += -L$(LIBBEEF_ROOT)/lib -lbeef
# Support to D4
CPP_OPTIONS += -DDFTD4
DFTD4_ROOT = $(VASP_INSTALL_DIR)/dftd4-3.6.0/install/
LLIBS += -L$(DFTD4_ROOT)/lib64 -ldftd4 -lmulticharge -lmctc-lib
INCS += -I$(DFTD4_ROOT)/include/dftd4/Intel-2021.0.0.20240602/
LLIBS += ${MKLROOT}/lib/libmkl_scalapack_lp64.a \
-Wl,--start-group ${MKLROOT}/lib/libmkl_intel_lp64.a \
${MKLROOT}/lib/libmkl_intel_thread.a \
${MKLROOT}/lib/libmkl_core.a \
${MKLROOT}/lib/libmkl_blacs_intelmpi_lp64.a \
-Wl,--end-group \
-liomp5 -lpthread
INCS += -I$(MKLROOT)/include/fftw
LLIBS += -L$(HDF5_ROOT) -lhdf5_fortran -lhdf5
INCS += -I$(HDF5_ROOT)/include
The compilation process has been successful, as mentioned in the previous thread. Furthermore, all tests (not only the fast ones) pass, except "C_2x2x2_RPAFORCE". This points out that the executables should be reliable. But, for the test "C_2x2x2_RPAFORCE":
gives no difference at all
However
results in
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1,16c1,16
< -18.27000 -18.27000 16.36635
< -1.52191 0.70693 1.35234
< 0.70693 -1.52191 1.35234
< -0.54756 -0.54756 -0.07230
< 1.38600 1.38600 -0.51829
< 0.13044 -2.03232 -0.70964
< -2.03232 0.13044 -0.70964
< 0.46052 0.46052 0.00262
< -0.01243 -0.01243 0.63321
< -0.86243 -0.78562 -0.09980
< -0.78562 -0.86243 -0.09980
< 12.56751 12.56751 -15.64827
< -0.14765 -0.14765 -0.71083
< 3.30204 2.55113 -0.60271
< 2.55113 3.30204 -0.60271
< 2.72658 2.72658 0.59532
---
(not showing here the reference)
When I run manually this test case employing vasp_std (instead of vasp_gam), I get the following forces printed out in the OUTCAR file
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POSITION TOTAL RPA FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.35670 0.35670 0.00000 -17.602797 -17.602797 17.197443
0.00000 1.78349 1.78349 -1.620776 0.536037 1.394252
1.78349 0.00000 1.78349 0.536037 -1.620776 1.394252
1.78349 1.78349 3.56699 -0.702260 -0.702260 -0.080054
1.78349 1.78349 0.00000 1.275946 1.275946 -0.633073
1.78349 3.56699 1.78349 0.053603 -1.930704 -0.659878
3.56699 1.78349 1.78349 -1.930704 0.053603 -0.659878
3.56699 3.56699 3.56699 0.209408 0.209408 0.039533
2.67524 2.67524 2.67524 0.076104 0.076104 0.504580
2.67524 4.45873 4.45873 -0.500109 -0.482514 -0.049234
4.45873 2.67524 4.45873 -0.482514 -0.500109 -0.049234
4.45873 4.45873 6.24223 12.658446 12.658446 -15.970833
4.45873 4.45873 2.67524 0.087725 0.087725 -0.653598
4.45873 6.24223 4.45873 3.458659 2.775629 -0.521604
6.24223 4.45873 4.45873 2.775629 3.458659 -0.521604
6.24223 6.24223 6.24223 1.728810 1.728810 -0.720924
-----------------------------------------------------------------------------------
total drift: 0.021207 0.021207 0.010146
and then the forces differ no more than 7e-5 with respect to the reference.