*Dear Experts,*
*I follow this tutorial.
https://ambermd.org/tutorials/advanced/tutorial6/section2.php
<
https://ambermd.org/tutorials/advanced/tutorial6/section2.php>*
*But when I run this group file using sander.MPI I get the following error
message.*
*one group file is like this*
-O -i model_step1.mdin -p asph_model.prmtop -c asph_model.inpcrd -o
asph_model_step1.out -inf asph.mdinfo -x asph_model_step1.mdcrd -r
asph_model_step1.rst
-O -i model_step1.mdin -p asp_model.prmtop -c asp_model.inpcrd -o
asp_model_step1.out -inf asp.mdinfo -x asp_model_step1.mdcrd -r
asp_model_step1.rst
*and I type the following command *
mpirun -np 2 sander.MPI -ng 2 -groupfile model_step1.group
I got the following error.
Error: specified more groups ( 2 ) than the number of processors
( 1 ) !
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor
Error: specified more groups ( 2 ) than the number of processors
( 1 ) !
--------------------------------------------------------------------------
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: [[42305,1],0]
Exit code: 1
--------------------------------------------------------------------------
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Fri Mar 15 2024 - 07:00:02 PDT
