Molcas Forum

sedlak

Member

Registered: 2016-09-13

Posts: 3

[SOLVED] prgm file not found

Dear all,

I'm trying to run following simple calculation (input file named) "test.input"

 &SEWARD 
Title
 NiH G.S
Symmetry
X Y
Basis set
Ni.ANO-L...5s4p3d1f.
Ni    0.00000   0.00000   0.000000   Bohr
End of basis
Basis set
H.ANO-L...3s2p.
H     0.000000  0.000000  2.747000   Bohr
End of basis
End of Input

 &SCF
TITLE
 NiH G.S.
OCCUPIED
 8 3 3 1
OCCNumber
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0
2.0 2.0 2.0
1.0

in Molcas8.1, with following script:

#!/bin/bash

mpirun=/usr/local/programs/common/openmpi/openmpi-1.10.2/arch/x86_64-intel_13.1.0.146/bin/mpirun
molcas=/usr/local/programs/common/molcas/molcas-8.1.160816/arch/molcas-openmpi_1.10.2
export MOLCAS=$molcas
export MOLCAS_DISK=2000
export MOLCAS_MEM=64
export MOLCAS_PRINT=3
export MOLCAS_CPUS=2

export PATH=$molcas/bin:/usr/local/bin:$PATH

which molcas

export Project=test
export WorkDir=`pwd`
export CurrDir=`pwd`

$mpirun -np $MOLCAS_CPUS molcas $Project.input > output.log 2 > output.err

... and I always got following error message.

   -------------------------------------------------------------------
  |
  |   Project         = test
  |   Submitted from  = /home/sedlak/pok/MOlcas8.1/1st_run/internalGA/2
  |   Scratch area    = /home/sedlak/pok/MOlcas8.1/1st_run/internalGA/2
  |   Save outputs to = /home/sedlak/pok/MOlcas8.1/1st_run/internalGA/2
  |   Molcas          = /usr/local/programs/common/molcas/molcas-8.1.160816/arch/molcas-openmpi_1.10.2
  |
  |   Scratch area is NOT empty
  |
  |      MOLCAS_PRINT = 3
  |       MOLCAS_CPUS = 2
  |     MOLCAS_NPROCS = 1
  |     MOLCAS_SOURCE = /usr/local/programs/common/molcas/molcas-8.1.160816/arch/molcas-openmpi_1.10.2
  |
   -------------------------------------------------------------------
test.input.prgm not found
test.input.prgm not found
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[18515,1],0]
  Exit code:    1
--------------------------------------------------------------------------

the "test.input.prgm not found" statement is the issue. Job always crashes with this message, no matter how I define the input file, which is present in the pwd directory.

Does anyone have any suggestions ?
Thank you in advance !,

Robert

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: [SOLVED] prgm file not found

Simply run "molcas $Project.input > output.log 2 > output.err".

valera

Administrator

Registered: 2015-11-03

Posts: 129

Re: [SOLVED] prgm file not found

sedlak, I afraid that you have more than one problem...

1. running a command
mpirun -np 2 molcas input
you run molcas interpreter 2 times. The best way to print Molcas logo twice, but say SEWARD can't run in parallel:
in this case molcas interpreter calls 'mpirun -np 2 seward.exe', but the second call to mpirun will fail..

if you would like to run molcas executables in parallel, you should run (as niko suggested)
molcas input
when molcas will consult molcas.rte file, find out the syntax of mpirun command, and finally run mpirun with corresponding executable..

2. molcas is the name of the driver script which is installed into some directory in your PATH.
it is not the same as MOLCAS environment variable, which is pointing to the location of Molcas.

sedlak

Member

Registered: 2016-09-13

Posts: 3

Re: [SOLVED] prgm file not found

thank you !, but I have done what was written but I got exactly the same error message (also when the job is run as 2 step calculation: seward + scf input separately) ? ... but now I got in output only 1 Molcas logo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] prgm file not found

Instead of "MOLCAS_CPUS" use "MOLCAS_NPROCS" (the former is deprecated).

Do not use "mpirun" and do not modify the path. Just running "molcas" should say something about the license and a short usage message, it should not say "molcas parser version 2.58"; if it does, it is the wrong file. In other words, "head `which molcas`" shoud say:

#!/bin/sh
#
#  Molcas driver shell script version 2.9
#

if [ -f .molcashome ] ; then
MOLCAS=`pwd`
elif [ -f ../.molcashome ] ; then
MOLCAS=`cd ..; pwd`
elif [ -f ../../.molcashome ] ; then

that is the file in "$MOLCAS/sbin/molcas.driver", copied somewhere in your path as just "molcas".

sedlak

Member

Registered: 2016-09-13

Posts: 3

Re: [SOLVED] prgm file not found

Thank you very much !, script is already working