Dear All,
I'm trying to calculate with mmpbsa the decomposition energy, but when
I launch the script, this error appears in differents AMBER's version:
Amber 12:
Preparing trajectories for simulation...
203 frames were processed by cpptraj for use in calculation.
Beginning GB calculations with /opt/amber12/bin/sander
calculating complex contribution...
bad atom type: F
CalcError: /opt/amber12/bin/sander failed with prmtop smp-193ptn-dry.prmtop!
Exiting. All files have been retained.
Amber 14:
It looks like orte_init failed for some reason; your parallel process is
likely to abort. There are many reasons that a parallel process can
fail during orte_init; some of which are due to configuration or
environment problems. This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):
PMI2_Job_GetId failed failed
--> Returned value Unknown error: 14 (14) instead of ORTE_SUCCESS
--------------------------------------------------------------------------
[nvblogin1:10151] [[INVALID],INVALID] ORTE_ERROR_LOG: Unknown error:
14 in file runtime/orte_init.c at line 136
--------------------------------------------------------------------------
It looks like orte_init failed for some reason; your parallel process is
likely to abort. There are many reasons that a parallel process can
fail during orte_init; some of which are due to configuration or
environment problems. This failure appears to be an internal failure;
here's some additional information (which may only be relevant to an
Open MPI developer):
orte_ess_set_name failed
--> Returned value Unknown error: 14 (14) instead of ORTE_SUCCESS
--------------------------------------------------------------------------
--------------------------------------------------------------------------
It looks like MPI_INIT failed for some reason; your parallel process is
likely to abort. There are many reasons that a parallel process can
fail during MPI_INIT; some of which are due to configuration or environment
problems. This failure appears to be an internal failure; here's some
additional information (which may only be relevant to an Open MPI
developer):
ompi_mpi_init: orte_init failed
--> Returned "Unknown error: 14" (14) instead of "Success" (0)
--------------------------------------------------------------------------
[nvblogin1:10151] *** An error occurred in MPI_Init_thread
[nvblogin1:10151] *** on a NULL communicator
[nvblogin1:10151] *** Unknown error
[nvblogin1:10151] *** MPI_ERRORS_ARE_FATAL: your MPI job will now abort
--------------------------------------------------------------------------
An MPI process is aborting at a time when it cannot guarantee that all
of its peer processes in the job will be killed properly. You should
double check that everything has shut down cleanly.
Reason: Before MPI_INIT completed
Local host: nvblogin1
PID: 10151
Any appreciate help/suggestions
Myriam
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Received on Tue Apr 30 2019 - 02:30:03 PDT
