Hi There, I was trying to rum mdrun on large number of nodes. When I tried the run on 57 nodes, I got an error which is pasted below. ------------------------------------------------------- Program mpi_mdrun_d, VERSION 4.0.3 Source code file: domdec_setup.c, line: 147
Fatal error: Could not find an appropriate number of separate PME nodes. i.e. >= 0.409991*#nodes (44) and <= #nodes/2 (57) and reasonable performance wise (grid_x=63, grid_y=63). Use the -npme option of mdrun or change the number of processors or the PME grid dimensions, see the manual for details. ------------------------------------------------------- then I tried with -npme option as "-npme 20", this time it failed with the following error. ------------------------------------------------------- Program mpi_mdrun_d, VERSION 4.0.3 Source code file: domdec.c, line: 5858 Fatal error: There is no domain decomposition for 94 nodes that is compatible with the given box and a minimum cell size of 1.025 nm Change the number of nodes or mdrun option -rcon or -dds or your LINCS settings Look in the log file for details on the domain decomposition ------------------------------------------------------- Same system was running fine when I tried it on 4 nodes. I havn't used gromacs4.0 very well, so i don't understand these errors. Please suggest me a way to get out of these errors, It will be really helpful if anybody can explain me these errors. With thanks in advance. Thanks & Regards, Vivek
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