Instruction for compiling vasp cpu with grand-canonical approach on NSCC
Assume the vasp source code was downloaded in extracted in $HOME/vasp.6.4.0_cp_cpu
You need the patch VASPSOL for VASP.6.3.0 and VASP-CP. Those patches can be found in the links below.
solvation.F
VASPsol_VASP630.patch
cp-vaspsol.patch
Copy solvation.F and VASPsol_VASP630.patch to src folder of vasp source code
cp solvation.F $HOME/vasp.6.4.0_cp_cpu/src
cp VASPsol_VASP630.patch $HOME/vasp.6.4.0_cp_cpu/src
Then execute the patch.
patch -p0 < VASPsol_VASP630.patch
Copy cp-vaspsol.patch to src folder of vasp source code
cp cp-vaspsol.patch $HOME/vasp.6.4.0_cp_cpu/src
Then execute the patch.
patch -p0 < cp-vaspsol++.patch
Clean all loaded modules and swap PrgEnv from cray to intel. Default the MKL environment variable MKLROOT will be setup by module file “mkl”. The module “mkl” has several version. You can switch it and find the best one for you. Here choose the default version of mkl, which is 2024.0.
module swap PrgEnv-cray PrgEnv-intel
module swap intel intel/2022.1.0
module load mkl
module load cray-hdf5
Modify the makefile.include as follow.
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP \
-Dsol_compat
CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)
FC = ftn -qopenmp
FCL = ftn
FREE = -free -names lowercase
FFLAGS = -assume byterecl -w
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 = cc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = CC
LLIBS = -lstdc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
# -xHost will show error for vm or the amd cpu.
FFLAGS += -O3
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl
MKLROOT ?= /app/apps/oneapi/2024.0/mkl/2024.0
LLIBS += -L$(MKLROOT)/lib -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl
# If compile with GNU, use this MKL link flags
# LLIBS += -m64 -L${MKLROOT}/lib -lmkl_scalapack_lp64 -Wl,--no-as-needed -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -lgomp -lpthread -lm -ldl
INCS =-I$(MKLROOT)/include/fftw
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /opt/cray/pe/hdf5/1.12.1.1/INTEL/19.0/lib
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$(WANNIER90_ROOT)/lib -lwannier
# For the fftlib library (experimental)
#CPP_OPTION += -Dsysv
#FCL = mpif90 fftlib.o -qmkl
#CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
#LIBS += fftlib
Then install the vasp package with the command below. Remember to change N in the command.
make DEPS=1 -jN all
The bash script to run vasp can be set as follow.
#!/bin/bash
#PBS -P <project_id>
#PBS -q normal
#PBS -l select=1:ncpus=128:mem=440gb:mpiprocs=128:ompthreads=1
#PBS -l walltime=24:00:00
#PBS -j oe
#PBS -N <job_name>
cd $PBS_O_WORKDIR
module swap PrgEnv-cray PrgEnv-intel
module swap intel intel/2022.1.0
module load mkl
module load cray-hdf5
export PATH=/path/to/my/vasp/bin:$PATH
mpirun -np 128 --cpu-bind depth -d 1 vasp_std > print-out