I'm trying to perform a geometry optimisation for a 2 x 2 x 6 slab of Ni/Ni3Al but the calculation crashes within the first iteration and in the output file I receive an error message "Intel MKL ERROR: Parameter 6 was incorrect on entry to DSTEIN2". I tried running the simulation with varying numbers of cores (80 - 240) and NCORE from 1 - 12 with the same result. For running parallel processes, I am using the GErun comand (https://github.com/UCL/GERun). In addition to the error message in the output file, I receive this one from GErun:
Code: Select all
GERun: GErun command being run:
GERun: mpirun --rsh=ssh -machinefile /tmpdir/job/423545.undefined/machines.unique -np 120 -rr /home/ucempvs/vasp.6.4.2/bin/vasp_std
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(224).....................: MPI_Recv(buf=0xba92120, count=0, MPI_BYTE, src=118, tag=9, comm=0xc4000007, status=0x7ffefcc6cb50) failed
MPIDI_CH3U_Receive_data_found(131): Message from rank 118 and tag 9 truncated; 512 bytes received but buffer size is 0
Fatal error in MPI_Recv: Message truncated, error stack:
MPI_Recv(224)................: MPI_Recv(buf=0xc9b4f80, count=0, MPI_BYTE, src=111, tag=9, comm=0xc400000c, status=0x7fffb24e0e50) failed
MPID_nem_tmi_handle_rreq(687): Message from rank 111 and tag 9 truncated; 0 bytes received but buffer size is 0 (384 0 61)
Attached you can find a zip file containing the input & output files, as well as the job script.
Thank you for your help!
Best wishes,
Philipp