vasp installation with spin spiral

[scanmat_centre]

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.

[marie-therese.huebsch]

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

[scanmat_centre]

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/

[fabien_tran1]

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.

[marie-therese.huebsch]

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

[scanmat_centre]

Hi Marie

The issue has been fixed. There was some problem with my complier and I was able to fix it.

Thank you.

[marie-therese.huebsch]

That's good news! All the best for your calculations.