Closed e-kwsm closed 4 years ago
(I'm not sure if this issue is fixed in v1.2)
Tinker-HP v1.1 does not work completely. Execution of v1.1/example, e.g., mpirun -np 8 ../bin/dynamic dhfr2 10 2.0 1.0 2 300.0, raises error like the following:
mpirun -np 8 ../bin/dynamic dhfr2 10 2.0 1.0 2 300.0
Molecular Dynamics Trajectory via r-RESPA MTS Algorithm Fatal error in PMPI_Iallreduce: Invalid communicator, error stack: PMPI_Iallreduce(496): MPI_Iallreduce(sendbuf=MPI_IN_PLACE, recvbuf=0x55d36247a1e8, count=1, datatype=dtype=0x4c000829, op=MPI_SUM, comm=comm=0x0, request=0x7fffd96c9c10) PMPI_Iallreduce(415): Invalid communicator Fatal error in PMPI_Iallreduce: Invalid communicator, error stack: PMPI_Iallreduce(496): MPI_Iallreduce(sendbuf=MPI_IN_PLACE, recvbuf=0x55c464454868, count=1, datatype=dtype=0x4c000829, op=MPI_SUM, comm=comm=0x0, request=0x7ffecabc93f0) PMPI_Iallreduce(415): Invalid communicator
v1.0 does not have this issue.
The bug seems to be due to https://github.com/TinkerTools/Tinker-HP/blob/2da532e7f781306d168dd144f115e4f7192d684d/v1.1/source/dcinduce_pme2.f#L474-L475
Execution is successful if the comm_dir is replaced with MPI_COMM_WORLD.
comm_dir
MPI_COMM_WORLD
Tinker-HP: 2da532e7f781306d168dd144f115e4f7192d684d MPI: Intel MPI 2018U3, MPICH 3.3.2 (GCC 8.3.0)
Yes this has been fixed in the 1.2 version
(I'm not sure if this issue is fixed in v1.2)
Tinker-HP v1.1 does not work completely. Execution of v1.1/example, e.g.,
mpirun -np 8 ../bin/dynamic dhfr2 10 2.0 1.0 2 300.0
, raises error like the following:v1.0 does not have this issue.
The bug seems to be due to https://github.com/TinkerTools/Tinker-HP/blob/2da532e7f781306d168dd144f115e4f7192d684d/v1.1/source/dcinduce_pme2.f#L474-L475
Execution is successful if the
comm_dir
is replaced withMPI_COMM_WORLD
.Tinker-HP: 2da532e7f781306d168dd144f115e4f7192d684d MPI: Intel MPI 2018U3, MPICH 3.3.2 (GCC 8.3.0)