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rinb0919新蟲 (初入文壇)
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[求助]
vasp計(jì)算出現(xiàn)問題 已有1人參與
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我用vasp建立了一個(gè)3*3*3與3*3*5與3*3*7的SrO平面 真空層都保持在5A 用16核下去算3*3*3的平面有成功relax 但3*3*5的output出現(xiàn)了下列結(jié)果 LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 16 ) WAVECAR not read -------------------------------------------------------------------------- mpirun noticed that process rank 0 with PID 10179 on node node24 exited on signal 9 (Killed). 3*3*7的output還有多跑了一遍 3 total processes killed (some possibly by mpirun during cleanup) Job Ended at Fri Jan 3 20:54:31 CST 2014 =========================================================================== totally spend,0,days,0,hours,43,minute,9,seconds ===================================================================== Job Starting at Fri Jan 3 21:01:11 CST 2014 Nodes used for this job: ------------------------ node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 node24 ------------------------ Working directory is /data_hp/Joyce79928/sro_internet_PBE/3x3x7_v5-1 -------------------------------------------------------------------------- A deprecated MCA parameter value was specified in the environment or on the command line. Deprecated MCA parameters should be avoided; they may disappear in future releases. Deprecated parameter: pls_rsh_agent -------------------------------------------------------------------------- running on 16 nodes distr: one band on 16 nodes, 1 groups vasp.5.2.12 11Nov11 complex POSCAR found type information on POSCAR Sr O POSCAR found : 2 types and 252 ions ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend that you set | | NPAR = approx SQRT( number of cores) | | This will greatly improve the performance of VASP for DFT. | | The default NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Unfortunately you need to use the default for hybrid, GW and RPA | | calculations. | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 16 ) -------------------------------------------------------------------------- mpirun noticed that process rank 0 with PID 10437 on node node24 exited on signal 9 (Killed). -------------------------------------------------------------------------- 2 total processes killed (some possibly by mpirun during cleanup) Job Ended at Fri Jan 3 21:33:42 CST 2014 =========================================================================== totally spend,0,days,0,hours,32,minute,31,seconds 不知道是甚麼問題 希望有人可以幫我解惑 感激不盡!!! |
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