Dear Kuilin.
Thank you for your suggestions. It seems that the the memory usage is critical. Finally I managed to run VDW with trunk-367 version. However, it needs a huge amount of memory. In my case (128 C atoms, DZP basis) I need to declare around 64GB. Unfortunately, I haven't succeeded with trunk-408 version yet.
Best regards. Mariusz. On Fri, 4 May 2012, kuilin lu wrote:
Dear Mariusz, I guess 3 possibilities: 1. Did the 128 atoms system really eat up the memory? Is there any memory limitation on the compute/cluster system ? Some job scheduler such as torque could kill jobs when process's memory is exceeding limitation. 2. I found siesta-trunk-408 made a lot of change in the parallel scheme. I get a little different LDA result of cellxc when writing my own program(a serial program, my program maybe wrong), So I rolled back to trunk-387 and trunk-367, both could produce expected LDA result. since trunk-387 and trunk-367 could also produce VDW DRSLL result, maybe you could try those two versions. 3. Another possibility is in dhscf.F, I found ifort (version 10.1.018)tends to miscompile the statement similar as: DRho(:,ispin) = DRho(:,ispin) + rhoatm(:) / nsd in dhscf.F, even with "-g" option without any optimization. Though not always the case, it has small chance to crash just after printing "InitMesh". I don't know why. If one replace statement DRho(:,ispin) = DRho(:,ispin) + rhoatm(:) / nsd to do ispin = 1,nsd do ip= 1, ntpl DRho(ip,ispin) = DRho(ip,ispin) + rhoatm(ip)/nsd enddo endo everything goes fine. Best Wishes, Kuilin On 5/4/12, Mariusz Krawiec <[email protected]> wrote:Dear SIESTA users. I face a problem with VDW DRSLL functional (siesta-trunk-408). For a small number of C atoms (let's say 72) everything goes fine. However, if I increase the number of atoms to 128, siesta crashes just after initliaziation of the density matrix with the message: "rank 2 in job 1 ... caused collective abort of all ranks exit status of rank: killed by signal 11" This never happens for a fewer atom system. Note that LDA calculations with large number of atoms also go fine. It seems this is not related to the memory, since 72-atom system works with 0.5 GB, while 128 - doesn't work even with 64 GB. System: Xeon quad core cluster, ifort 11.1, mkl 10.2, impi 3.2. Thanks in advance for any suggestion. All the best. Mariusz.
