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hustreally

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注册: 2013-03-15
专业: 能源化工

[求助] 算高斯时总是出现这样的错误，Defaulting to unpruned grid for atomic number 53.

输入文件：
Gaussian 03:  AM64L-G03RevD.01 13-Oct-2005
            11-May-2014
******************************************
%chk=C2IHI4OP-a.chk
%mem=64GB
%nproc=16
Will use up to 16 processors via shared memory.
--------------------------------------------------
# opt=calcfc freq ub3lyp/3-21g** geom=connectivity
--------------------------------------------------
1/10=4,14=-1,18=20,26=3,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=5,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/7=2/1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/10=4,14=-1,18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=5,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,7=2,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
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Symbolic Z-matrix:
Charge =  0 Multiplicity = 2
C
C                   1 B1
C                   2 B2    1 A1
C                   3 B3    2 A2    1 D1    0
C                   4 B4    3 A3    2 D2    0
C                   1 B5    2 A4    3 D3    0
C                   4 B6    3 A5    2 D4    0
C                   7 B7    4 A6    3 D5    0
C                   8 B8    7 A7    4 D6    0
C                   9 B9    8 A8    7 D7    0
C                   8 B10    7 A9    4 D8    0
C                   11 B11    8 A10    7 D9    0
C                   12 B12    11 A11    8 D10    0
C                   3 B13    2 A12    1 D11    0
C                   7 B14    4 A13    3 D12    0
C                   11 B15    8 A14    7 D13    0
C                   14 B16    3 A15    2 D14    0
C                   15 B17    7 A16    4 D15    0
C                   13 B18    12 A17    11 D16    0
C                   19 B19    13 A18    12 D17    0
C                   20 B20    19 A19    13 D18    0
C                   21 B21    20 A20    19 D19    0
C                   22 B22    21 A21    20 D20    0
C                   23 B23    22 A22    21 D21    0
H                   1 B24    6 A23    5 D22    0
H                   2 B25    1 A24    6 D23    0
H                   17 B26    14 A25    3 D24    0
H                   18 B27    15 A26    7 D25    0
H                   24 B28    23 A27    22 D26    0
H                   20 B29    19 A28    13 D27    0
H                   21 B30    20 A29    19 D28    0
H                   23 B31    22 A30    21 D29    0
H                   14 B32    3 A31    2 D30    0
C                   9 B33    8 A32    7 D31    0
I                   34 B34    9 A33    8 D32    0
H                   10 B35    9 A34    8 D33    0
I                   19 B36    13 A35    12 D34    0
H                   19 B37    13 A36    12 D35    0
结果的最后几行一直是这样的：
No special actions if energy rises.
Keep R1 and R2 integrals in memory in canonical form, NReq=  4154313890.
Integral accuracy reduced to 1.0D-05 until final iterations.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Defaulting to unpruned grid for atomic number  53.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.

相同的例子在我们的并行机上进行计算，能够算完，但是在买的服务器上就是不行，求解决方法。机器配置是装的Linux 64位系统，一直使用16核计算，内存设置为64GB，硬盘为2TB。版上之前有人也出现过类似的错误，但是解决办法还是没找到。求解答啊！！！

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