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calculations running too slow on our CDAC Paramshavak system but running fine in my dell laptop
Posted: Tue Nov 26, 2024 5:31 am
by fakir_chand1
We have installed VASP 6.4.3 in my dell laptop and our CDAC paramshavak. Tests ran well in both systems but calculations run too slow in the CDAC paramshavak. we have tried the recommended NCORE=2 and also tried the NCORE=28 but calculations remain very slow. However, it's running fine in my laptop which is an inferior system compared to CDAC paramshavak. We have reinstalled it in paramshavak and checked everything we could. please help us with the issue 
Re: calculations running too slow on our CDAC Paramshavak system but running fine in my dell laptop
Posted: Wed Nov 27, 2024 10:00 am
by pedro_melo
Dear fakir_chand1,
Could you provide us with an example of the calculations that you claim are too slow? We would also require information on the modules, makefile.include, and compilation script that you used when installing VASP.
Kind regards,
Pedro
Re: calculations running too slow on our CDAC Paramshavak system but running fine in my dell laptop
Posted: Sat Nov 30, 2024 10:42 am
by fakir_chand1
Thanks for your kind attention sir
A few examples of such calculations would be geometric optimization of materials like MoS2, CrS2, WS2, PtS2, PtSe2. These are very small systems having 3 atoms in their respective unit cells for which calculations are slow. But for their supercells, say 5*5*1, calculations are unbelievably slow and would take days for a calculation which should be possible in few hours. This slow speed issue is occuring only in CDAC Paramshavak.
Kind regards,
Us.
Re: calculations running too slow on our CDAC Paramshavak system but running fine in my dell laptop
Posted: Mon Dec 02, 2024 6:33 am
by fakir_chand1
This is the makefile.include for our installation.
Code: Select all
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf
CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
FC = mpif90
FCL = mpif90
FREE = -ffree-form -ffree-line-length-none
FFLAGS = -w -ffpe-summary=none
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 = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = 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 += $(VASP_TARGET_CPU)
# For gcc-10 and higher (comment out for older versions)
FFLAGS += -fallow-argument-mismatch
# BLAS and LAPACK (mandatory)
LIBDIR = /usr/lib/x86_64-linux-gnu
BLAS = -L$(LIBDIR) -lblas
LAPACK = -L$(LIBDIR) -ltmglib -llapack
BLACS =
BLASPACK = -L$(LIBDIR) -lopenblas
SCALAPACK = -L$(LIBDIR) -lscalapack-openmpi $(BLACS)
LLIBS += $(SCALAPACK) $(LAPACK) $(BLAS) $(BLASPACK)
# FFTW (mandatory)
FFTW_ROOT = /home/user1/Desktop/Priyanka/software/vasp/fftw/fftw-3.3.10
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3
INCS += -I$(FFTW_ROOT)/include
MPI_INC = /usr/lib/x86_64-linux-gnu/openmpi/include
# HDF5-support (optional but strongly recommended)
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /usr/lib/x86_64-linux-gnu/hdf5/openmpi
LLIBS += -L$(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
Re: calculations running too slow on our CDAC Paramshavak system but running fine in my dell laptop
Posted: Mon Dec 02, 2024 12:56 pm
by merzuk.kaltak
Dear fakir_chand1,
Would you provide us with some example for a fast and slow job?
We are interested mostly in input files (INCAR, POTCAR, POSCAR, KPOINTS, batch script) and output files (stdout, stderror, OUTCAR, OSZICAR).
Also, are you running on one or more compute nodes? Are there any compiler errors popping up when compiling vasp on CDAC?
Re: calculations running too slow on our CDAC Paramshavak system but running fine in my dell laptop
Posted: Mon Dec 02, 2024 12:59 pm
by pedro_melo
Dear fakir_chand1,
I see in your makefile.include that you do not have OMP support activated. In your submission scripts, or even when running on your laptop, do you run
before calling VASP? This can significantly improve performance, as VASP won't be using OMP threads.
Kind regards,
Pedro