Hi,
I use the SIESTA in trunk version. In most of cases, it works well. But at sometime, I find some errors come out: Entropy/k: 0.000771 Note: Not normalizing DM: log(Tr[D*S]/Qtot -1) = -11.8327 &m -- Max memory after compute_DM 126.35 scf: 13 -14359.0200 -14358.9963 -14358.9963 0.00067 -3.7016 SCF Convergence by dMax criterion max |DM_out - DM_in|: 0.00067170 SCF cycle converged after 13 iterations Using DM_mixed to compute the final energy and forces Consider using 'SCF.MixAfterConvergence F', mixing H or mixing the charge density Application 8150426 exit codes: 174 Application 8150426 resources: utime ~42s, stime ~2s, Rss ~121420, inblocks ~58674, outblocks ~14 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source siesta 00000000034F3F69 Unknown Unknown Unknown siesta 00000000034F283E Unknown Unknown Unknown siesta 00000000034A62E2 Unknown Unknown Unknown siesta 0000000003456E43 Unknown Unknown Unknown siesta 000000000345D12B Unknown Unknown Unknown siesta 0000000003448910 Unknown Unknown Unknown siesta 000000000078DCF6 Unknown Unknown Unknown siesta 00000000007E56E4 Unknown Unknown Unknown siesta 00000000005FCD14 Unknown Unknown Unknown siesta 000000000063A6FF Unknown Unknown Unknown siesta 00000000009E42E4 Unknown Unknown Unknown siesta 0000000000400F46 Unknown Unknown Unknown siesta 000000000350B994 Unknown Unknown Unknown siesta 0000000000400E11 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source siesta 00000000034F3F69 Unknown Unknown Unknown siesta 00000000034F283E Unknown Unknown Unknown siesta 00000000034A62E2 Unknown Unknown Unknown siesta 0000000003456E43 Unknown Unknown Unknown siesta 000000000345D12B Unknown Unknown Unknown siesta 0000000003448910 Unknown Unknown Unknown siesta 000000000078DCF6 Unknown Unknown Unknown siesta 00000000007E56E4 Unknown Unknown Unknown siesta 00000000005FCD14 Unknown Unknown Unknown siesta 000000000063A6FF Unknown Unknown Unknown siesta 00000000009E42E4 Unknown Unknown Unknown siesta 0000000000400F46 Unknown Unknown Unknown siesta 000000000350B994 Unknown Unknown Unknown siesta 0000000000400E11 Unknown Unknown Unknown [NID 05806] 2014-10-28 18:55:36 Apid 8150426: initiated application termination real 0m48.052s user 0m1.760s sys 0m0.336s Best, Wei -- Dr. Wei Hu Postdoc Computational Research Division Lawrence Berkeley National Laboratory Berkeley, CA 94720, USA Phone: +1-510-541-6034 E-mail: [email protected] Ph.D Department of Chemical Physics Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China Hefei, Anhui 230026, China Phone: +86-551-63606428 Mobile: +86-159 0560 4040 E-mail: [email protected] ResearchGate: https://www.researchgate.net/profile/Wei_Hu20?ev=hdr_xprf Google Scholar Citations: http://scholar.google.com/citations?user=t8Ncyb4AAAAJ
