On 07/12/17 08:15, Amar Singh wrote: > Dear Friends, > I am trying to vc-relax a 40 atom supercell using a 40 processor/256GB > RAM (Dell 7910) computer equipped with open-mpi. Following is the > command I used to run the QE > mpirun pw.x -np 40 < XXX.in > XXX.out > > I noticed that the processing speed is slightly better than single > processor, but nowhere close to expected 30 - 40 times. Also the dynamic > RAM allocated per process is ~ 950 MB (total ~ 39 GB), the rest > 210 GB > remains unused. Dear Amar, you do not give any information about the kind of calculation you are running, size, number of k-points, hybrid functional, etc. You also don't say if you did some proper scaling test (i.e. running with 1,2,4,8,16,32,40 cpus) to see if the code scales properly up to a certain size.
Lacking any information, all I can say is: try to increase the number of pools. kind regards -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
