installation of vasp 6.2.0 in a Linux server

[musanna_galib]

Hello,

During the installation of VASP 6.2.0 (without GPU) in a Linux server using " Makefile.include.linux gnu omp", I got the following error:

Code: Select all

if [ ! -d build/std ] ; then mkdir build/std  ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/std ;
make -C build/std VERSION=std cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std'
make -C build/std VERSION=std all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/std'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o main.o  -Llib -ldmy -Lparser -lparser /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/lib -lfftw3 -lfftw3_omp -lstdc++ 
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std'
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/std'
if [ ! -d build/gam ] ; then mkdir build/gam  ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gam ;
make -C build/gam VERSION=gam cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam'
make -C build/gam VERSION=gam all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gam
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gam'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o main.o  -Llib -ldmy -Lparser -lparser /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/lib -lfftw3 -lfftw3_omp -lstdc++ 
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam'
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gam'
if [ ! -d build/ncl ] ; then mkdir build/ncl  ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/ncl ;
make -C build/ncl VERSION=ncl cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
make -C build/ncl VERSION=ncl all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl/parser'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_ncl
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
mpif90 -fopenmp -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o version.o vhdf5_base.o incar_reader.o reader_base.o openmp.o openacc_struct.o mpi.o mpi_shmem.o mathtools.o hamil_struct.o radial_struct.o pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o phonon_struct.o fock_glb.o chi_glb.o smart_allocate.o xml.o extpot_glb.o constant.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o setex_struct.o xclib.o vdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o wave.o wave_mpi.o wave_high.o bext.o spinsym.o symmetry.o lattlib.o random.o nonl.o nonlr.o nonl_high.o dfast.o choleski2.o mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o constrmag.o cl_shift.o relativistic.o LDApU.o paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o diis.o rhfatm.o hyperfine.o fock_ace.o paw.o mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o solvation.o scpc.o pot.o tet.o dos.o elf.o hamil_rot.o chain.o dyna.o fileio.o vhdf5.o sphpro.o us.o core_rel.o aedens.o wavpre.o wavpre_noio.o broyden.o dynbr.o reader.o writer.o xml_writer.o brent.o stufak.o opergrid.o stepver.o chgloc.o fast_aug.o fock_multipole.o fock.o fock_dbl.o fock_frc.o mkpoints_change.o subrot_cluster.o sym_grad.o mymath.o npt_dynamics.o subdftd3.o subdftd4.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o nmr.o pead.o k-proj.o subrot.o subrot_scf.o paircorrection.o rpa_force.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o root_find.o lcao_bare.o locproj.o electron_common.o electron.o rot.o electron_all.o shm.o pardens.o optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o hamil_lr.o rmm-diis_lr.o subrot_lr.o lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o linear_optics.o setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D.o minimax_functions2D.o minimax_struct.o minimax_varpro.o minimax.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chi_base.o wpot.o local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o bse_te.o bse.o time_propagation.o acfdt.o afqmc.o rpax.o chi.o acfdt_GG.o dmft.o GG_base.o greens_orbital.o lt_mp2.o rnd_orb_mp2.o greens_real_space.o chi_GG.o chi_super.o sydmat.o rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o wave_interpolate.o linear_response.o auger.o dmatrix.o phonon.o wannier_mats.o elphon.o core_con_mat.o embed.o extpot.o fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o main.o  -Llib -ldmy -Lparser -lparser /cvmfs/soft.computecanada.ca/easybuild/software/2020/Core/imkl/2020.1.217/mkl/lib/intel64/libmkl_scalapack_lp64.a -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -L/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/lib -lfftw3 -lfftw3_omp -lstdc++ 
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/ncl'
if [ ! -d build/gpu ] ; then mkdir build/gpu  ; fi;
cp src/makefile src/.objects src/makedeps.awk makefile.include build/gpu ;
make -C build/gpu VERSION=gpu cleandependencies -j1
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
rm -f .depend
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
make -C build/gpu VERSION=gpu all
make[1]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
make libdmy.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
make[3]: 'libdmy.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/lib'
rsync -ru ../../src/parser .
cp makefile.include parser
make -C parser -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
make libparser.a
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
make[3]: 'libparser.a' is up to date.
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/parser'
rsync -ru ../../src/CUDA .
cp makefile.include CUDA
make -C CUDA -j1
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
make -f Makefile_CUDASDK verbose=1
make[3]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
mkdir -p lib
mkdir -p obj/x86_64/release
mkdir -p lib
ar rucv lib/libCudaUtils_x86_64.a  obj/x86_64/release/fortran.c.o obj/x86_64/release/cuda_errors.c.o obj/x86_64/release/potlok.cu.o obj/x86_64/release/cuda_helpers.cu.o obj/x86_64/release/hamil.cu.o obj/x86_64/release/nonlr.cu.o obj/x86_64/release/davidson.cu.o obj/x86_64/release/mpi.cu.o obj/x86_64/release/force.cu.o obj/x86_64/release/rmm-diis.cu.o obj/x86_64/release/cuda_blas.cu.o obj/x86_64/release/cuda_mem.cu.o obj/x86_64/release/cuda_main.cu.o obj/x86_64/release/cuda_profiling.cu.o obj/x86_64/release/cuda_fft.cu.o obj/x86_64/release/cuda_debug.cu.o obj/x86_64/release/fock.cu.o obj/x86_64/release/cufft_int.cu.o       
make[3]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu/CUDA'
rsync -u ../../src/*.F ../../src/*.inc .
rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_gpu
make[2]: Entering directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
mpif90 -fopenmp -ffree-form -ffree-line-length-none -w -march=native -O2 -I/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/gcc9/openmpi4/fftw-mpi/3.3.8/include  -c xclib_grad_gpu.f90
xclib_grad_gpu.f90:3919:0:

 3919 | nv_profile_start(NVP_GGAALLGRID)
      | 
Error: Unclassifiable statement at (1)
make[2]: *** [makefile:181: xclib_grad_gpu.o] Error 1
make[2]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:146: all] Error 1
make[1]: Leaving directory '/scratch/galibubc/vasp.6.2.0/build/gpu'
make: *** [makefile:9: gpu] Error 2

I am using:
StdEnv/2020 gcc/9.3.0 openmpi/4.0.3
imkl/2020.1.217
fftw-mpi/3.3.8



I am attaching the makefile here. Could you help me with this problem?

Thanks in advance,
Musanna

[fabien_tran1]

Hi,

The first thing that one can see is that your makefile.include seems to be incomplete for GPU, since it does not have
CPP_GPU =
NVCC =
CUDA_LIB =
GENCODE_ARCH =

As indicated here Installing_VASP.6.X.X, arch/makefile.include.linux_intel is a starting makefile.include that you have to adapt.

[musanna_galib]

Hi Fabien,

Thanks for your reply. I am a new user of VASP. I am using Makefile.include.linux gnu omp. I want to install VASP without GPU. Is it necessary to use the tags you mentioned for this case?
I followed this - wiki/index.php/Makefile.include.linux_gnu_omp

Regards,
Musanna

[fabien_tran1]

Which command did you enter to start the compilation that ended with the error that you showed?

[musanna_galib]

I used "make all" to build VASP

[fabien_tran1]

Ok, I can see that in the file makefile (1st line) of VASP 6.2.0 "all" corresponds to std, gam, ncl, gpu, and gpu_ncl. So, if you don't want gpu, then execute "make std", "make gam" and "make ncl" one after each other. In the next release of VASP, "make all" will compile only std, gam and ncl.

[musanna_galib]

Hi,

Many thanks. It worked now! However, when I run the validation test using " make test" it gives errors. I added the error as a zip here ( too big to paste as a code)!

Please help me in this regard.

Thanks,
Musanna

[fabien_tran1]

Please, provide more details on how you ran the validation tests:
Did you run the validation tests with an environment (which defines which Fortran is used) that is the same as the one used for the compilation?
Did you configure manually variables like VASP_TESTSUITE_EXE_STD as explained here wiki/index.php/Validation_tests ?

[musanna_galib]

Hi,
I didn't manually configure the test suite. I tested my build using ----- "make test" in the root directory

I am attaching the log file and the Fortran file here.

Please guide me in this regard.

[fabien_tran1]

We need to see more details, and for this do the following:

1) Recompile vasp_std with the following steps and show us the flow that is displayed on the terminal during compilation:
cd /scratch/galibubc/vasp.6.2.0/
make veryclean
make std

2) Run just one of the tests of the test suite (first without MPI and then with MPI):
cd /scratch/galibubc/vasp.6.2.0/testsuite/tests/bulk_BN_PBE/
cp INCAR.1.STD INCAR
cp /scratch/galibubc/vasp.6.2.0/testsuite/POTCARS/POTCAR.bulk_BN_PBE POTCAR
For calculation without MPI:
/scratch/galibubc/vasp.6.2.0/bin/vasp_std
For calculation with MPI:
mpirun -np 4 /scratch/galibubc/vasp.6.2.0/bin/vasp_std

Of course, the compilation and the calculation need to be done with the same compiler.

[musanna_galib]

Hi,

Thanks for the instruction. I am adding the flow during the compilation here as an attachment.

Thanks,
Musanna

[fabien_tran1]

The main problem is that you use a makefile.include that has options (e.g., -ffree-form) for the GNU (gfortran) compiler, but your mpif90 command is linked to the Intel (ifort) compiler (do "which mpif90" to see that). First, you have to decide which compiler you want to use (GNU or Intel). Then, you need to set up properly your environment variables of the compiler and, if necessary, also to specify the full path of CPP, FC and FCL in makefile.include.

[musanna_galib]

Hi,

Thanks for your reply. I would like to use the GNU compiler and follow this to create the makefile - https://www.vasp.at/wiki/index.php/Make ... ux_gnu_omp

Can you kindly suggest the modification needed on how to change mpif90 command which is linked to the Intel (ifort) compiler?

which mpif90 gives ---- /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/Compiler/intel2020/openmpi/4.0.3/bin/mpif90

[fabien_tran1]

The important is to know if the command mpif90 for the GNU compiler (and not the one for Intel) is installed.

Some helps specific to VASP:
http://grandcentral.apam.columbia.edu:5 ... ation.html
https://www.yuhualixin.com/26.html
https://www.ivofilot.nl/posts/view/21/H ... U+compiler
https://www.nsc.liu.se/~pla/blog/2011/0 ... spcompile/
https://secure.cci.rpi.edu/wiki/software/VASP/