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1\u3001\u5982\u4f55\u7f16\u5199\u63d0\u4ea4calypso\u7684\u811a\u672c\u3002<\/strong><\/p>\n

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\"\"<\/p>\n

\u6539\u5b8c\u540e\u7684caly.pbs\u548csubmit.sh\uff0c\u7528qsub caly.pbs\u63d0\u4ea4\u4efb\u52a1\u3002\u5bf9\u6bd4\u4e00\u4e0b\u5c31\u6e05\u695a\u4e86\u3002<\/p>\n

\"\"<\/p>\n

2\u3001calypso\u5982\u4f55\u5e76\u884c\u8fd0\u7b97\u3002<\/strong><\/p>\n

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3\u3001\u7528top\u770b\u670d\u52a1\u5668\u8fdb\u7a0b\u91cc\u7a81\u7136\u51fa\u73b0\u4e86\u4e00\u4e07\u6761vasp_std\u8fdb\u7a0b\u600e\u4e48\u529e\uff1f<\/strong><\/p>\n

submit.sh\u4e2d\u52a0killall -9 vasp_std<\/p>\n

\"\"<\/p>\n

4\u3001struct.dat\u8bfb\u51fa\u6765\u7684\u80fd\u91cf\u5168\u90e8\u4e3a612610609\u6539\u600e\u4e48\u529e\uff1f<\/strong>\u6216\u8005cak.py\u5904\u7406\u7ed3\u679c\u4e3a<\/p>\n

\"\"<\/p>\n

INCAR_*\u4e2d\u52a0PSTRESS\u53c2\u6570\uff08\u5e38\u538b\u53ef\u8bbe\u7f6e\u4e3a0.001\uff09<\/p>\n

5\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b\uff1a<\/strong><\/p>\n

\"\"<\/p>\n

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6\u3001\u641c\u7d22\u8fc7\u7a0b\u4e2dpy\u6587\u4ef6\uff0c\u6216\u8005cake.py\u603b\u662f\u5947\u602a\u5730\u62a5\u9519\u600e\u4e48\u529e\uff1f<\/strong><\/p>\n

\u68c0\u67e5python\u7248\u672c\u662f\u5426\u4f4e\u4e8e3.0\uff0c\u9700\u89813.0\u7248\u672c\u4ee5\u4e0a\u624d\u80fd\u8fd0\u884c\uff0c\u5efa\u8bae\u5b89\u88c5anaconda2<\/p>\n

7\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b<\/strong><\/p>\n

\"\"<\/p>\n

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8\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b<\/strong>\uff1a<\/p>\n

\"\"<\/p>\n

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10\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b\uff1a<\/strong><\/p>\n

\"\"<\/p>\n

\u7f29\u51cf\u641c\u7d22\u4f53\u7cfb\u6216\u589e\u52a0\u5141\u8bb8\u6700\u5927\u8fd0\u7b97\u65f6\u95f4\u3002\uff08\u601d\u8003\u4e00\u4e0bcalypso\u4e3a\u4ec0\u4e48\u8981\u8bbe\u7f6e\u4e00\u4e2a\u5c40\u57df\u4f18\u5316\u8f6f\u4ef6\u6700\u5927\u8fd0\u884c\u65f6\u95f4\uff09<\/p>\n

11\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b\uff1a<\/strong><\/p>\n

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NaN\u5728\u7a0b\u5e8f\u91cc\u662f\u4ee3\u8868\u65e0\u7a77\u5927\u6216\u8005\u65e0\u7a77\u5c0f\u7684\u6570\uff0c\u5f53\u524d\u7cbe\u5ea6\u4e0b\u65e0\u6cd5\u6b63\u786e\u663e\u793a\u8be5\u6570\u3002\u8bf7\u68c0\u67e5\u8f93\u5165\u6587\u4ef6\u7684\u503c\u662f\u5426\u5408\u7406\uff0c\u8f93\u51fa\u7ed3\u6784\u662f\u5426\u53d1\u6563\u3002<\/p>\n

12\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b\uff1a<\/strong><\/p>\n

error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory<\/p>\n

\u662f\u7531\u4e8e\u627e\u4e0d\u5230mkl\u5e93\u7684\u539f\u56e0\uff0c\u5728caly.pbs\u4e2d\u589e\u52a0intel\u7684mkl\u73af\u5883\u53d8\u91cf\uff1a<\/p>\n

source \/public1\/software\/intel2015\/composer_xe_2015.1.133\/mkl\/bin\/mklvars.sh intel64<\/p>\n

\u5373\u53ef\uff0cldd\u00a0calypso.x\u80fd\u591f\u663e\u793a\u52a8\u6001\u5173\u8054\u5e93\uff0c\u4e00\u4e2a\u5e93\u90fd\u5c11\u4e86\u90fd\u4e0d\u80fd\u8fd0\u884c\uff1a<\/p>\n

\"\"<\/p>\n

13\u3001\u62a5\u9519\u4fe1\u606f\u5982\u4e0b\uff1a<\/strong><\/p>\n

\"\"<\/p>\n

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14\u3001\u54ea\u91cc\u5173\u4e8ecalypso\u7684\u8d44\u6599\u6700\u5168\u6700\u4e30\u5bcc\uff1f<\/strong><\/p>\n

calypso\u5b98\u65b9\u7fa4\u6587\u4ef6\uff08\u7fa4\u53f7\uff1a96259578\uff09<\/p>\n

\"\"<\/p>\n

15\u3001calypso\u662f\u5426\u5f00\u6e90\u514d\u8d39\uff1f<\/strong><\/p>\n

\u5b66\u672f\u514d\u8d39\uff08\u83b7\u53d6\u5730\u5740http:\/\/www.calypso.cn\/getting-calypso\/\uff09\uff0c4.0\u7248\u672c\u4ee5\u540e\u4e0d\u5f00\u6e90\u3002<\/p>\n

16\u3001\u62a5\u9519\u4fe1\u606f\u4e3a-bash: .\/calypso.x: Permission denied<\/strong><\/p>\n

\u68c0\u67e5calypso.x\u662f\u5426\u6709\u53ef\u6267\u884c\u6743\u9650\uff0c\u786e\u8ba4\u81ea\u5df1\u662f\u5426\u6709\u6267\u884c\u5b83\u7684\u6743\u9650\u3002\uff08\u52ff\u5728windows\u4e0b\u89e3\u538b\u540e\u518d\u4e0a\u4f20\uff0c\u4f1a\u4e22\u5931\u53ef\u6267\u884c\u6587\u4ef6\u6743\u9650\uff09<\/p>\n

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\u89c2\u770b\u65b9\u5f0f<\/strong><\/p>\n

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\"\"<\/p>\n

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\"\"<\/p>\n","protected":false},"excerpt":{"rendered":"

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