[gmx-users] problem to restart the REMD

[YanhuaOuyang]

Hi,
    I have run REMD for 80648ps. And I have to restart the REMD because of the limited time of super-computing center. However it always failed to restart from 80648ps. The errors are as following:

Fatal error in MPI_Allreduce: Message truncated, error stack:
MPI_Allreduce(1339)...............: MPI_Allreduce(sbuf=0x7fff4ac3fa90, rbuf=0x29af530, count=4, MPI_FLOAT, MPI_SUM, comm=0x84000000) fai
led
MPIR_Allreduce_impl(1180).........:
MPIR_Allreduce_intra(410).........:
MPIR_Bcast_intra(1524)............: Failure during collective
MPIR_Bcast_intra(1499)............:
MPIR_Bcast_binomial(147)..........:
MPIDI_CH3U_Receive_data_found(129): Message from rank 0 and tag 2 truncated; 260 bytes received but buffer size is 16

I tried to restart the REMD many times and both use remd0.cpt and remd0_prev.cpt. But they all failed and appear error as above.
I don't know how to solve the problem. I don't want to run from beginning since I have run such long time(80ns-REMD).
Does anyone know how fix such problem?


Best regards,
Ouyang