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oscar5667新虫 (著名写手)
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[求助]
vasp.4.6和vasp.5.2计算
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由于研究需要，最近安装了vasp.4.6。安装完后试着计算了一下，发现程序运行不下去。 用vasp4.6计算，走到这一步： parallel 3dFFT wavefunction: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3dFFT charge: minimum data exchange during FFTs selected (reduces bandwidth) 就不往下走了，而vasp5.2则运行正常！ 下面是用4.6计算后的out文件内容： Your job looked like: ------------------------------------------------------------ # LSBATCH: User input time mpijob.openmpi_byslot /home/clxue/vasp.4.6_intelmpi ------------------------------------------------------------ Successfully completed. Resource usage summary: CPU time : 3.38 sec. Max Memory : 2 MB Max Swap : 19 MB Max Processes : 1 The output (if any) follows: running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex vasp.4.6.28 25Jul05 complex POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions POSCAR found : 1 types and 2 ions LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... 1 FFT: planning ... 1 FFT: planning ... 1 FFT: planning ... 1 FFT: planning ... 1 FFT: planning ... 1 FFT: planning ... 1 FFT: planning ... 1 PS: Read file <435033.err> for stderr output of this job. 下面是err文件内容： forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B0747636710 Unknown Unknown Unknown libmkl_intel_lp64 00002B074644250A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B91774E6710 Unknown Unknown Unknown libmkl_intel_lp64 00002B91762F250A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B4842B24710 Unknown Unknown Unknown libmkl_intel_lp64 00002B484193050A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002BAA0C962710 Unknown Unknown Unknown libmkl_intel_lp64 00002BAA0B76E50A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B094DFFE710 Unknown Unknown Unknown libmkl_intel_lp64 00002B094CE0A50A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B62E544F710 Unknown Unknown Unknown libmkl_intel_lp64 00002B62E425B50A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B74447B8710 Unknown Unknown Unknown libmkl_intel_lp64 00002B74435C450A Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source vasp.4.6_intelmpi 000000000068B5C9 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000689F40 Unknown Unknown Unknown vasp.4.6_intelmpi 0000000000647AF2 Unknown Unknown Unknown vasp.4.6_intelmpi 00000000005FA7F3 Unknown Unknown Unknown vasp.4.6_intelmpi 000000000060012B Unknown Unknown Unknown libpthread.so.0 00002B44CCA61710 Unknown Unknown Unknown libmkl_intel_lp64 00002B44CB86D50A Unknown Unknown Unknown -------------------------------------------------------------------------- mpirun.omp noticed that the job aborted, but has no info as to the process that caused that situation. -------------------------------------------------------------------------- real 0m2.453s user 0m2.548s sys 0m0.451s 各位大侠有碰到过这种情况的帮忙看看，到底是哪里除了问题。 十分感谢啦！ |
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2楼2015-12-07 16:25:07
oscar5667
新虫 (著名写手)
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，看看这个吧
3楼2016-01-24 10:42:43