Hi, leila salimi wrote: > Hi every body > I use espresso-4.0.5 on IBM pSeries 575, a clustered SMP (Symmetric > Multiprocessing) system. > If I use calculation='scf' no problem and the result matches our testdata. > If we use calculation='relax? we get the right value for the energy after the > first loop and then the application should start with the second loop but it > stops with the following error: > > ====== > energy new = -121.3312114461 Ry > > new trust radius = .5000000000 bohr > ERROR: 0031-250 task 0: Segmentation fault > ERROR: 0031-250 task 4: Terminated > ERROR: 0031-250 task 7: Terminated > ERROR: 0031-250 task 6: Terminated > ERROR: 0031-250 task 2: Terminated > ERROR: 0031-250 task 1: Terminated > ERROR: 0031-250 task 5: Terminated > ERROR: 0031-250 task 3: Terminated > > We use the following command line: > > poe ~/espresso/bin/pw.x -procs 8 -npool 2 < input.relax > InAs-relax.out 2>&1 > > > Do you have any idea with this problem?
Is the error reproducible? If so, you may have filled the physical memory of your node. I think that at the beginning of the second scf cycle the program needs to allocate more memory to mix old/new variables (wfcs, charge density...). Try to monitor memory usage and ,if this is the problem, use more computing nodes. regards GS > > Best Regards, > Leila Salimi > Isfahan University of Technology, Isfahan, Iran. > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
