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rock0927

铁虫 (正式写手)

应助: 1 (幼儿园)
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散金: 11
红花: 2
帖子: 534
在线: 121小时
虫号: 630458
注册: 2008-10-19
专业: 无机纳米化学

[求助] gaussian并行计算

服务器是5个节点，每个节点8线程，在其中一个节点上算，我设置了%Nproc=8后，只有一个CPU工作，这是什么原因啊，谷歌查了一下还是没解决，求虫友指导一下。

这是gaussian自带的一个例子，在前面加了%Nproc=8做的计算，但是跟不加没区别
%Nproc=8
#p AM1 opt=(tight,small,diis) test

Gaussian

0 1
   6          .000000    .000000    .000000
   6          .000000    .000000 1.176750
   6          1.280525    .000000 1.767993
   6          2.426625 -.093428    .961217
   6          2.296889 -.187237 -.440093
   6          1.021567 -.187237 -1.028932
   6       -1.251807 -.890156 -.498489
   6       -1.816403 -1.289118    .724316
   6       -1.042741 -.738970 1.759666
   6          -.809215 -1.480949 2.936198
   6          1.612183 -.656027 3.117252
   6          3.367540 -.890134 1.634367
   6          4.205731 -1.764498    .950471
   6          4.053334 -1.877340 -.486679
   6          3.108590 -1.077381 -1.162565
   6          2.334921 -1.627517 -2.197930
   6          1.045069 -1.077379 -2.115332
   6          -.082111 -1.877339 -2.396100
   6       -1.228213 -1.783905 -1.589327
   6       -2.359686 -2.583474    .861269
   6       -2.336174 -3.473623 -.225125
   6       -1.769302 -3.073003 -1.452930
   6          -.957618 -3.963153 -2.175403
   6          .085131 -3.224188 -2.758318
   6          1.380240 -3.776567 -2.841244
   6          2.502838 -2.979863 -2.561618
   6          3.443748 -3.776565 -1.888471
   6          4.220583 -3.224190 -.848891
   6          2.802953 -1.289089 2.857163
   6          3.345276 -5.656477 1.682629
   6          3.321673 -4.762698 2.773455
   6          2.175573 -4.669270 3.580232
   6          1.048400 -5.469242 3.299472
   6          1.071906 -6.359390 2.213077
   6          2.093469 -6.546624    .007386
   6          3.136210 -5.807655 -.575530
   6          3.909870 -5.257513    .459825
   6          4.453155 -3.963150    .322867
   6          4.439713 -3.064579 1.427292
   6          3.862755 -3.473596 2.637056
   6          2.081113 -3.261498 4.072835
   6          .713214 -2.770048 4.025372
   6          -.409381 -3.566757 3.745747
   6          -.241455 -4.919105 3.382062
   6       -1.015111 -5.469267 2.346703
   6          -.203415 -6.359405 1.624243
   6          -.333150 -6.453241    .222939
   6          .812951 -6.546673 -.583836
   6          2.902659 -5.065672 -1.752067
   6          1.627333 -5.065670 -2.340925
   6          .580379 -5.807722 -1.755600
   6          -.709476 -5.257586 -1.673015
   6       -1.274065 -5.656536 -.450216
   6       -2.089074 -4.762731    .275206
   6       -1.959869 -4.669291 1.670825
   6       -2.127116 -3.322440 2.033034
   6       -1.350296 -2.770060 3.072601
   6          3.051066 -2.583451 3.359529
   6          .466111 -1.480938 3.525044
   6          2.222681 -6.453187 1.403005

[ Last edited by rock0927 on 2011-7-4 at 22:05 ]

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