Hello,
Trying to run a simulation on 1 node 32 cores (Cray XE6).
After running for a number of steps, the code exits with error described below.
In my submission script I have:
```
#PBS -l nodes=1:ppn:32:xe
aprun -n 32 gmx_mpi mdrun -deffnm replica_0/lambda_0/minimize
```
All info is coming from mdrun:
```
GROMACS: gmx mdrun, version 2016.3
Executable: xxx/gromacs/gromacs-2016.3/install-cpu/bin/gmx_mpi
Running on 1 node with total 32 cores, 32 logical cores
Hardware detected on host nidXXXXX (the node of MPI rank 0):
CPU info:
Vendor: AMD
Brand: AMD Opteron(TM) Processor 6276
SIMD instructions most likely to fit this hardware: AVX_128_FMA
SIMD instructions selected at GROMACS compile time: AVX_128_FMA
Hardware topology: Basic
The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to
1
Will use 20 particle-particle and 12 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 MPI processes
Using 1 OpenMP thread per MPI process
Non-default thread affinity set probably by the OpenMP library,
disabling internal thread affinity
Rank 19 [Thu Sep 7 14:04:02 2017] [c23-1c0s7n3] Fatal error in MPI_Sendrecv:
Message truncated, error stack:
MPI_Sendrecv(249).................: MPI_Sendrecv(sbuf=0x7fffffff3f90, scount=8,
MPI_BYTE, dest=17, stag=0, rbuf=0x7fffffff4060, rcount=8, MPI_BYTE, src=7,
rtag=0, comm=0x84000002, status=0x7fffffff3e70) failed
MPIDI_CH3U_Receive_data_found(144): Message from rank 7 and tag 0 truncated;
264 bytes received but buffer size is 8
_pmiu_daemon(SIGCHLD): [NID 14929] [c23-1c0s7n3] [Thu Sep 7 14:04:02 2017] PE
RANK 19 exit signal Aborted
```
Is this because Gromacs wasn't built correctly? Or setting the aprun variables
incorrectly?
Thanks for any help!
Kristof
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