ChemShell installation with MPI

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magnvs
ChemShell installation with MPI

Dear All:

I am trying to install the pararllel version of ChemShell but I am having issues. I could correctly install the serial version bot in my machine and in the cluster, but I have errors when installing the parallel version.

I could identify this error.

*** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.

export TCLROOT=/clusteruy/home/jbonanata/chemsoft/tcl/tcl8.5.11
export LIBTCL=/clusteruy/home/jbonanata/chemsoft/tcl/tcl8.5.11/lib/libtcl8.5.so
export MPIINC="-I/clusteruy/home/jbonanata/chemsoft/openmpi/include"
export CC=gcc
export F90=mpif90
export F77=mpif90
export COMPILER_IS_GFORTRAN=1
./configure --with-mpi
cd ..
make

I'm using MPI 1.10

Is there any way I can solve this?

Sincerely,
Magnus

tomkeal
tomkeal's picture
ChemShell installation with MPI

I don't recall seeing this error before. I wonder if it is because you have specified CC=gcc instead of mpicc.

Could you try again with the compiler settings we test for GNU/OpenMPI, i.e.

export CC=mpicc
export F77=mpifort
export F90=mpifort
export COMPILER_IS_GFORTRAN=1

Tom

magnvs
Dear Tom:

Dear Tom:
Thanks for your asnwer.

I tried it again but i have the same error after using make. After the "make index" part it occurs:

*** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.

It looks like it is a code issue, but I don't know enough.

Best,
Magnus

ylu
ylu's picture
Dear Magnus,

Dear Magnus,

do your MPI compiler wrappers mpif90 match the specified include directory? (/clusteruy/home/jbonanata/chemsoft/openmpi/include)

Thanks.

You

magnvs
Dear All:

Dear All:

I did the following prior to installing chemshell:

export CC=mpicc
export F77=mpifort
export F90=mpifort
export COMPILER_IS_GFORTRAN=1
export TCLROOT=/clusteruy/home/jbonanata/chemsoft/tcl/tcl8.5.11
export LIBTCL=/clusteruy/home/jbonanata/chemsoft/tcl/tcl8.5.11/lib/libtcl8.5.so
export MPIINC="-I/usr/include/openmpi-x86_64"

And still get the error:

*** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
[node15.datos.cluster.uy:16112] Local abort before MPI_INIT completed successfully; not able to aggregate error messages, and not able to guarantee that all other processes were killed!
make[3]: *** [index] Error 1

I'll try by installing another MPI

magnvs
I tried to install using

I tried to install using different versions of mpi (intel, openmpi, mpich) and still getting the same error.
It seems that my compilers don't like the tcg2mpi.f file

tomkeal
tomkeal's picture
ChemShell installation with MPI

Hi Magnus,

Just to confirm do other Fortran MPI programs compile successfully with your compiler settings?

Tom

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