Dear all,
I am trying to launch a simulation with hamiltonian replica exchange
where TeraChem (in gpu) should be in charge to do the QM part, but the
simulation crashes at the start with this error:
Running multisander version of sander Amber16
Total processors = 2
Number of groups = 2
Fatal error in MPI_Lookup_name: Invalid service name (see
MPI_Publish_name), error stack:
MPI_Lookup_name(161): MPI_Lookup_name(service="terachem_port.001",
MPI_INFO_NULL, port=0x17f91d00) failed
MPI_Lookup_name(136): fail failed
MPID_NS_Lookup(73)..: Lookup failed for service name terachem_port.001
First of all, do you know if it is possible to do what I want to do?
If so I will detail more the problem to see what I did wrong.
Thanks a lot!
Best,
Raimon
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Received on Tue Apr 17 2018 - 08:30:02 PDT
