vasp installation with spin spiral
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vasp installation with spin spiral
Hello users
I am trying to recompile vasp with spin spiral options. I did a search on the forum but was unable to find any solution.
In the makefile.include, I have included -Duse_enini_without_ldelay and recompiled. The compilation was finished without any error. However, when I run the spin spiral calculations with appropriate tags, I don't get any results related to spiral spin calculations. Do I have to add anything extra in the makefile during the installation? Any help will be appreciated. thank you.
I am trying to recompile vasp with spin spiral options. I did a search on the forum but was unable to find any solution.
In the makefile.include, I have included -Duse_enini_without_ldelay and recompiled. The compilation was finished without any error. However, when I run the spin spiral calculations with appropriate tags, I don't get any results related to spiral spin calculations. Do I have to add anything extra in the makefile during the installation? Any help will be appreciated. thank you.
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Re: vasp installation with spin spiral
Hi scant_centre,
Just to make sure, are you compiling and running vasp_ncl? That will be essential.
Otherwise, could you please share more details, e.g., attach the makefile.include and a minimal example of the kind of calculation that you want to run, give the VASP version etc.
Best regards,
Marie-Therese
Just to make sure, are you compiling and running vasp_ncl? That will be essential.
Otherwise, could you please share more details, e.g., attach the makefile.include and a minimal example of the kind of calculation that you want to run, give the VASP version etc.
Best regards,
Marie-Therese
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- Newbie
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Re: vasp installation with spin spiral
Dear Marie-Therese
Thank you for your reply. Yes, I have compiled and tried vasp_ncl. I have attached the makefile.include and I am using the vasp 5.4.4 version. I am trying to reproduce Fig. 1 in the following reference.
Marsman, M., and J. Hafner. "Broken symmetries in the crystalline and magnetic structures of γ-iron." Physical Review B 66, no. 22 (2002): 224409.
(DOI: https://doi.org/10.1103/PhysRevB.66.224409)
Thank you once again. regards.
###makefile.include
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem\
-Duse_enini_without_ldelay
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort
FCL = mpiifort -qmkl=sequential -lstdc++
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
#================================================
# GPU Stuff
CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK
OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
CC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -qopenmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas
GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
-gencode=arch=compute_35,code=\"sm_35,compute_35\" \
-gencode=arch=compute_60,code=\"sm_60,compute_60\"
MPI_INC = $(I_MPI_ROOT)/include64/
Thank you for your reply. Yes, I have compiled and tried vasp_ncl. I have attached the makefile.include and I am using the vasp 5.4.4 version. I am trying to reproduce Fig. 1 in the following reference.
Marsman, M., and J. Hafner. "Broken symmetries in the crystalline and magnetic structures of γ-iron." Physical Review B 66, no. 22 (2002): 224409.
(DOI: https://doi.org/10.1103/PhysRevB.66.224409)
Thank you once again. regards.
###makefile.include
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem\
-Duse_enini_without_ldelay
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = mpiifort
FCL = mpiifort -qmkl=sequential -lstdc++
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK =
BLACS = -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)
OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o
INCS =-I$(MKLROOT)/include/fftw
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
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 = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB= linpack_double.o getshmem.o
# For the parser library
CXX_PARS = icpc
LIBS += parser
LLIBS += -Lparser -lparser -lstdc++
# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin
#================================================
# GPU Stuff
CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK
OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o
CC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -qopenmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas
GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
-gencode=arch=compute_35,code=\"sm_35,compute_35\" \
-gencode=arch=compute_60,code=\"sm_60,compute_60\"
MPI_INC = $(I_MPI_ROOT)/include64/
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Re: vasp installation with spin spiral
Hi,
At the moment it is difficult to help you without knowing more details how you proceed. If you have not yet done it, I suggest that you first run a few non-collinear cases from the test suite just to check that your executable vasp_ncl is ok. If you go in the directory VASP/testsuite/tests/ and do "grep run_vasp_nc */runrecipe.sh" you can see which tests are using vasp_ncl. The results that you obtain should be the same as the ones in OUTCAR.ref.
At the moment it is difficult to help you without knowing more details how you proceed. If you have not yet done it, I suggest that you first run a few non-collinear cases from the test suite just to check that your executable vasp_ncl is ok. If you go in the directory VASP/testsuite/tests/ and do "grep run_vasp_nc */runrecipe.sh" you can see which tests are using vasp_ncl. The results that you obtain should be the same as the ones in OUTCAR.ref.
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- Full Member
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Re: vasp installation with spin spiral
Hi scant_centre,
Could you please attach a minimal example and describe what is not working. Then, I will test if it runs correctly in my setup and we can figure out how to fix it in your setup.
Best regards,
Marie-Therese
Could you please attach a minimal example and describe what is not working. Then, I will test if it runs correctly in my setup and we can figure out how to fix it in your setup.
Best regards,
Marie-Therese
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- Newbie
- Posts: 28
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Re: vasp installation with spin spiral
Hi Marie
The issue has been fixed. There was some problem with my complier and I was able to fix it.
Thank you.
The issue has been fixed. There was some problem with my complier and I was able to fix it.
Thank you.
-
- Full Member
- Posts: 205
- Joined: Tue Jan 19, 2021 12:01 am
Re: vasp installation with spin spiral
That's good news! All the best for your calculations.