Here these are the loaded modules:
Code: Select all
Currently Loaded Modules:
1) craype-x86-rome 4) nvhpc/21.9 7) cray-mpich/8.1.17 10) cray-fftw/3.3.10.1
2) libfabric/1.15.0.0 5) craype/2.7.16 8) cray-libsci/21.08.1.2 11) craype-accel-nvidia80
3) craype-network-ofi 6) cray-dsmml/0.2.2 9) PrgEnv-nvhpc/8.3.3Code: Select all
CPP_OPTIONS = -DHOST=\"LinuxNV\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dqd_emulate \
-Dfock_dblbuf \
-D_OPENACC \
-DUSENCCL -DUSENCCLP2P
CPP = ftn -Mpreprocess -Mfree -Mextend -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
# N.B.: you might need to change the cuda-version here
# to one that comes with your NVIDIA-HPC SDK
FC = ftn -acc -gpu=cc60,cc70,cc80,cuda11.4
FCL = ftn -acc -gpu=cc60,cc70,cc80,cuda11.4 -c++libs
FREE = -Mfree
FFLAGS = -Mbackslash -Mlarge_arrays
OFLAG = -fast
DEBUG = -Mfree -O0 -traceback
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
LLIBS = -cudalib=cublas,cusolver,cufft,nccl -cuda
# Redefine the standard list of O1 and O2 objects
SOURCE_O1 := pade_fit.o
SOURCE_O2 := pead.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = ftn
CC_LIB = cc -w
CFLAGS_LIB = -O
FFLAGS_LIB = -O1 -Mfixed
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = CC --no_warnings
VASP_TARGET_CPU ?= -tp host
FFLAGS += $(VASP_TARGET_CPU)
# Specify your NV HPC-SDK installation (mandatory)
#... first try to set it automatically
#NVROOT =$(shell which nvfortran | awk -F /compilers/bin/nvfortran '{ print $$1 }')
# If the above fails, then NVROOT needs to be set manually
NVHPC ?= /opt/nvidia/hpc_sdk
NVVERSION = 21.9
NVROOT = $(NVHPC)/Linux_x86_64/$(NVVERSION)
# Software emulation of quadruple precsion (mandatory)
QD ?= $(NVROOT)/compilers/extras/qd
LLIBS += -L$(QD)/lib -lqdmod -lqd
INCS += -I$(QD)/include/qd
BLAS =
LAPACK =
SCALAPACK =
FFTW_ROOT ?= /path/to/your/fftw/installation
LLIBS += -L$(FFTW_ROOT)/lib -lfftw3
INCS += -I$(FFTW_ROOT)/includeCode: Select all
ftn -acc -gpu=cc60,cc70,cc80,cuda11.4 -c++libs -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tutor.o versiand_line.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 pseudo_struct.o mgrid_struct.o wave_struct.o nl_struct.o mkpoints_struct.o poscar_struct.o afqmc_struct.o fock_glb.o chi_glb.o smate.o xml.o extpot_glb.o constant.o ml_ff_c2f_interface.o ml_ff_prec.o ml_ff_constant.o ml_ff_taglist.o ml_ff_struct.o ml_ff_mpi_hff_mpi_shmem.o vdwforcefield_glb.o jacobi.o main_mpi.o openacc.o scala.o asa.o lattice.o poscar.o ini.o mgrid.o ml_ff_error.o ml_fl_ff_helper.o ml_ff_logfile.o ml_ff_math.o ml_ff_iohandle.o ml_ff_memory.o ml_ff_abinitio.o ml_ff_ff.o ml_ff_mlff.o setex_struct.ovdw_nl.o xclib_grad.o setex.o radial.o pseudo.o gridq.o ebs.o symlib.o mkpoints.o random.o wave.o wave_mpi.o wave_high.o bext.o spymmetry.o lattlib.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 c 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 mkpo.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 phpro.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 opergridr.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.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 ption.o rpa_force.o ml_reader.o ml_interface.o force.o pwlhf.o gw_model.o optreal.o steep.o rmm-diis.o davidson.o david_inner.o roolcao_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_pol.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 setlocalper.o electron_OEP.o electron_lhf.o twoelectron4o.o gauss_quad.o m_unirnk.o minimax_ini.o minimax_dependence.o minimax_functions1D._functions2D.o minimax_struct.o minimax_varpro.o minimax.o umco.o mlwf.o ratpol.o pade_fit.o screened_2e.o wave_cacher.o crpa.o chwpot.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.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_responsennier_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 exa_high.o fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o main.o -Llib -ldmy -Lparser -lparser -cudalib=cublas,cusolver,cufft,nccl -cudnvidia/hpc_sdk/Linux_x86_64/21.9/compilers/extras/qd/lib -lqdmod -lqd -L/opt/cray/pe/fftw/3.3.10.1/x86_rome/lib -lfftw3
/usr/bin/ld: warning: /opt/nvidia/hpc_sdk/Linux_x86_64/21.9/compilers/lib/nvhpc.ld contains output sections; did you forget -T?
/usr/bin/ld: openacc.o: in function `mopenacc_init_acc_cuda_aware_support':
/lustrefs/disk/home/siwakorn/VASP/vasp.6.3.2/build/std/openacc.f90:194: undefined reference to `MPIX_Query_cuda_support'
pgacclnk: child process exit status 1: /usr/bin/ld
make[2]: *** [makefile:132: vasp] Error 2
make[2]: Leaving directory '/lustrefs/disk/home/siwakorn/VASP/vasp.6.3.2/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:129: all] Error 1
make[1]: Leaving directory '/lustrefs/disk/home/siwakorn/VASP/vasp.6.3.2/build/std'
make: *** [makefile:17: std] Error 2