Hello,
I have recently got VASP license and installed vasp.6.5.0 with following
dependencies.
1. Binutils
2. GCC 11.3.0
3. OpenMPI 4.1.6
4. FFTW 3.3.10
5. OpenBLAS 0.3.21
6. Scalapack 2.2.0
STEP-1: I compiled and Installed all these dependencies (make -j4 && make
install)
STEP-2: Then chose the makefile.include.gnu_omp and edited
###########makefile.include.gnu_omp (edited)##################
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC =
/users/bhagyashribhat/Software/dependencies/openmpi/bin/mpif90 -fopenmp
FCL =
/users/bhagyashribhat/Software/dependencies/openmpi/bin/mpif90 -fopenmp
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -ffpe-summary=none
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = /users/bhagyashribhat/Software/dependencies/gcc-11.3/bin/gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = /users/bhagyashribhat/Software/dependencies/gcc-11.3/bin/g++
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 ?= -march=native
FFLAGS += $(VASP_TARGET_CPU)
# For gcc-10 and higher (comment out for older versions)
FFLAGS += -fallow-argument-mismatch
# BLAS and LAPACK (mandatory)
OPENBLAS_ROOT = /users/bhagyashribhat/Software/dependencies/openblas
BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas
# scaLAPACK (mandatory)
SCALAPACK_ROOT =
/users/bhagyashribhat/Software/dependencies/scalapack-2.2.0/build
SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack
LLIBS += $(SCALAPACK) $(BLASPACK)
# FFTW (mandatory)
FFTW_ROOT = /users/bhagyashribhat/Software/dependencies/fftw
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
INCS += -I$(FFTW_ROOT)/include
# HDF5-support (optional but strongly recommended, and mandatory for some
features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (recommended)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
#LIBS += fftlib
#LLIBS += -ldl
# For machine learning library vaspml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CPP_OPTIONS += -DVASPML_USE_CBLAS
#CPP_OPTIONS += -DVASPML_DEBUG_LEVEL=3
#CXX_ML = mpic++ -fopenmp
#CXXFLAGS_ML = -O3 -std=c++17 -pedantic-errors -Wall -Wextra
#INCLUDE_ML = -I$(OPENBLAS_ROOT)/include
#######################################################
########################################################
STEP3: cp arch/makefile.include.your_choice ./makefile.include
make DEPS=1 -j32 all
The compilation and installation ran withount errors.
STEP4: Now I am trying to run a basic calculation with the job submitting
script:
#!/bin/bash
#SBATCH --job-name=test3-sns2
#SBATCH --partition=workq
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=96:00:00
#SBATCH --output=vasp_%j.out
#SBATCH --error=vasp_%j.err
# Load environment
export HOME_DIR=/users/bhagyashribhat/Software/dependencies
export PATH=$HOME_DIR/openmpi/bin:$HOME_DIR/gcc-11.3/bin:$PATH
export
LD_LIBRARY_PATH=$HOME_DIR/gcc-11.3/lib64:$HOME_DIR/openmpi/lib:$HOME_DIR/openblas/lib:$HOME_DIR/scalapack-2.2.0/build/lib:$HOME_DIR/fftw/lib:$HOME_DIR/binutils/lib:$LD_LIBRARY_PATH
# Verify mpirun location
which mpirun
# Move to submission directory
cd $SLURM_SUBMIT_DIR
# Run VASP with TCP/IP to bypass InfiniBand issue
mpirun --mca btl ^openib -np 128
/users/bhagyashribhat/Software/vasp.6.5.0/bin/vasp_std
echo "Job completed successfully."
##############################################
I found that it's updating the OSZICAR and other files very very slowly.
It's taking hours for one iteration for three atom system. I have NCORE = 4
in INCAR.
Please let me know the solution as quick as possible. I am eagerly waiting
to play with vasp.
Thank you
Sincerely
Bhagyashri
