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Posted: **Mon Mar 20, 2023 3:30 am**

I'm trying to instal VASP 5.4.4 which implemented VTST and VASPsol code on Cray EX system

I use gcc/11.2.0, cray-mpich/8.17, cray-libsci and cray-fftw for the installation. The detail is shown below

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Currently Loaded Modules:
  1) craype-x86-rome                         6) perftools-base/22.06.0  11) cray-dsmml/0.2.2
  2) libfabric/1.15.0.0                      7) cray-pmi/6.1.3          12) cray-mpich/8.1.17
  3) craype-network-ofi                      8) cray-openshmemx/11.5.5  13) cray-libsci/21.08.1.2
  4) xpmem/2.4.4-2.3_2.12__gff0e1d9.shasta   9) gcc/11.2.0              14) PrgEnv-gnu/8.3.3
  5) cray-fftw/3.3.10.1                     10) craype/2.7.16           15) CrayGNU/22.06

Here is my makefile.include

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# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxGNU\" \
             -DMPI -DMPI_BLOCK=8000 \
             -Duse_collective \
             -DscaLAPACK \
             -DCACHE_SIZE=4000 \
             -Davoidalloc \
             -Duse_bse_te \
             -Dtbdyn \
             -Duse_shmem \
             -Dsol_compat

CPP        = cc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC         = ftn
FCL        = ftn

FREE       = -ffree-form -ffree-line-length-none

FFLAGS     = -fallow-argument-mismatch
OFLAG      = -O2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

LIBDIR     =
BLAS       =
LAPACK     =
BLACS      =
SCALAPACK  =

LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS)

FFTW       ?= /opt/cray/pe/fftw/3.3.10.1/x86_rome
LLIBS      += -L$(FFTW)/lib -lfftw3
INCS       = -I$(FFTW)/include

OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o \
#            /opt/cray/pe/fftw/3.3.10.1/x86_rome/lib/libfftw3.a

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 getshmem.o

# For the parser library
CXX_PARS   = CC

LIBS       += parser
LLIBS      += -Lparser -lparser -lstdc++

# Normally no need to change this
SRCDIR     = ../../src
BINDIR     = ../../bin

The error that i got is

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ftn -ffree-form -ffree-line-length-none -fallow-argument-mismatch -O2 -I/opt/cray/pe/fftw/3.3.10.1/x86_rome/                  include  -c mpi_shmem.f90
ftn -ffree-form -ffree-line-length-none -fallow-argument-mismatch -O2 -I/opt/cray/pe/fftw/3.3.10.1/x86_rome/                  include  -c smart_allocate.f90
ftn -ffree-form -ffree-line-length-none -fallow-argument-mismatch -O2 -I/opt/cray/pe/fftw/3.3.10.1/x86_rome/                  include  -c xml.f90
profiling.f90:66:11:

   66 |       USE prec
      |           1
Fatal Error: Cannot open module file 'prec.mod' for reading at (1): No such file or directory
compilation terminated.
openmp.f90:91:11:

   91 |       USE base
      |           1
Fatal Error: Cannot open module file 'base.mod' for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [makefile:169: profiling.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[2]: *** [makefile:169: openmp.o] Error 1
mpi.f90:1819:11:

 1819 |       USE openmp, ONLY : omp_nthreads_alltoall
      |           1
Fatal Error: Cannot open module file 'openmp.mod' for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [makefile:169: mpi.o] Error 1
make[2]: Leaving directory '/lustrefs/disk/project/thaisc/siwakorn/VASP/TS-support/TS-671/vasp.5.4.4/build/s                  td'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:142: all] Error 1
make[1]: Leaving directory '/lustrefs/disk/project/thaisc/siwakorn/VASP/TS-support/TS-671/vasp.5.4.4/build/s                  td'
make: *** [makefile:10: std] Error 2

Any suggestion?

Posted: **Mon Mar 20, 2023 8:31 am**

It looks like make is trying to compile Fortran source files which require modules that have not been compiled yet.
This should not happen since there is an order (src/.objects) in which the files must be built in the case of a serial compilation (make -j1)
If you are trying to do a parallel compilation (make -jN) then you first need to build a dependencies file that tells make which source files must be built first.

From your output, I cannot tell if you are trying a parallel build.
Can you try compiling with:
$ make veryclean
$ make -j1

If that does not work can you post the full output of the make including the actual make command you are using?

Posted: **Tue Mar 21, 2023 10:34 am**

Yes, i was using

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make DEPS=1 -j8 all

at the beginning (so vasp5 can't be compiled parallel directly?)
It can be compiled successfully now by using make -j1 instead.

Thank you for your help.

Posted: **Wed Mar 22, 2023 1:53 pm**

vasp5.4.4 can be computed in parallel (make -jN) but first, you need to have makedepf90 available and modify the makefile to have

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$(VERSIONS):
    mkdir build/$@ ; \
    cp src/makefile src/.objects makefile.include build/$@ ; \
    $(MAKE) -C build/$@ VERSION=$@ dependencies -j1 ; \
    $(MAKE) -C build/$@ VERSION=$@ all

Since vasp6.2.0 you can compile in parallel by making (make DEPS=1 -jN) and makedepf90 is no longer required.

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Fatal Error: Cannot open module file

Fatal Error: Cannot open module file

Re: Fatal Error: Cannot open module file

Re: Fatal Error: Cannot open module file

Re: Fatal Error: Cannot open module file