[gmx-users] Gromacs 5.1 and 5.1.1 crash in REMD

Krzysztof Kuczera kkuczera at ku.edu
Tue Nov 17 18:11:21 CET 2015

I am trying to run a temperature-exchange REMD simulation with GROMACS 
5.1 or 5.1.1
and my job is crashing in a way difficult to explain
- the MD part works fine
- crash occurs at first replica-exchange attempt
- error log contains a bunch of messages of type, which I suppose mean 
that the MPI communication
    did not work

NOTE: Turning on dynamic load balancingFatal error in MPI_Allreduce: A 
process has failed, error stack:MPI_Allreduce(1421).......: 
MPI_Allreduce(sbuf=0x7fff5538018c, rbuf=0x28b2070, count=3, MPI_FLOAT, 
MPI_SUM, comm=0x84000002) failed
MPIR_Bcast_binomial(245)..:dequeue_and_set_error(917): Communication 
error with rank 48Fatal error in MPI_Allreduce: Other MPI error, error 
stack:MPI_Allreduce(1421)......: MPI_Allreduce(sbuf=0x7fff31eb660c, 
rbuf=0x2852c00, count=3, MPI_FLOAT, MPI_SUM, comm=0x84000001) 
MPIR_Bcast_binomial(316).: Failure during collective
Fatal error in MPI_Allreduce: Other MPI error, error 
stack:MPI_Allreduce(1421)......: MPI_Allreduce(sbuf=0x7fff2e54068c, 
rbuf=0x31e35a0, count=3, MPI_FLOAT, MPI
_SUM, comm=0x84000001) failed

Recently compiled slightly older versions like 5.0.6 do not have this 
I have tried updating to latest cmake, compiler and MPI versions on our 
but it does not change things.
Does anyone have suggestions how to fix this?


Krzysztof Kuczera
Departments of Chemistry and Molecular Biosciences
The University of Kansas
1251 Wescoe Hall Drive, 5090 Malott Hall
Lawrence, KS 66045
Tel: 785-864-5060 Fax: 785-864-5396 email: kkuczera at ku.edu

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