linux使用gaussian提交命令,在linux系统提交gaussian任务失败,求助 - 第一原理 - 小木虫 - 学术 科研 互动社区...
设置用户环境后,提交任务。输入文件是%chk=hcccc.ch%mem=500MB%nproc=1#p b3lyp/sto-3g opthcccc0 1CC1B1C2B21A1C3...
设置用户环境后,提交任务。
输入文件是
%chk=hcccc.ch
%mem=500MB
%nproc=1
#p b3lyp/sto-3g opt
hcccc
0 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1
C 4 B4 3 A3 2 D2
H 2 B5 1 A4 5 D3
H 3 B6 2 A5 1 D4
H 5 B7 4 A6 3 D5
C 4 B8 3 A7 2 D6
C 9 B9 4 A8 3 D7
H 10 B10 9 A9 4 D8
H 9 B11 4 A10 3 D9
H 10 B12 9 A11 4 D10
C 1 B13 2 A12 3 D11
H 14 B14 1 A13 2 D12
C 14 B15 1 A14 2 D13
H 16 B16 14 A15 1 D14
H 16 B17 14 A16 1 D15
C 5 B18 4 A17 3 D16
H 19 B19 5 A18 4 D17
B1 1.39155762
B2 1.38920112
B3 1.36617670
B4 1.39155762
B5 1.09491754
B6 1.09598547
B7 1.09491754
B8 1.48585283
B9 1.34292581
B10 1.10354826
B11 1.09829801
B12 1.07000000
B13 1.48585283
B14 1.09829801
B15 1.34292581
B16 1.10354826
B17 1.07000000
B18 1.38920112
B19 1.09598547
A1 120.26061806
A2 119.60307576
A3 120.13630618
A4 119.89927090
A5 119.94428410
A6 119.89927090
A7 119.97332138
A8 123.60169362
A9 119.56877435
A10 115.51294680
A11 122.34164357
A12 119.89037245
A13 115.51294680
A14 123.60169362
A15 119.56877435
A16 122.34164357
A17 120.26061806
A18 119.94428410
D1 0.00000000
D2 0.00000000
D3 180.00000000
D4 180.00000000
D5 180.00000000
D6 180.00000000
D7 180.00000000
D8 0.00000000
D9 0.00000000
D10 180.00000000
D11 180.00000000
D12 180.00000000
D13 0.00000000
D14 0.00000000
D15 180.00000000
D16 0.00000000
D17 180.00000000
输入语句:/usr/local/g09/g09/g09 hcccc.gjf
linux显示如下
Unable to open input file "hcccc.gjf".
Error: segmentation violation
rax 0000000000000000, rbx 00007fff76e8bee8, rcx ffffffffffffffff
rdx 0000000000004471, rsp 00007fff76e88098, rbp 00007fff76e8bde0
rsi 000000000000000b, rdi 0000000000004471, r8 00002b0edd2d2160
r9 0000000000000000, r10 00007fff76e87e20, r11 0000000000000202
r12 ffffffffffffffff, r13 00007fff76e8bee0, r14 0000000000000000
r15 0000000000000000
0 0x380c632d27
1 0x403548
Abort (core dumped)
.log文件显示Files in the Gaussian directory are world accessible,
已经用chmod 更改过文件权限,但还是不行,
请帮帮我,我在怎么办,以前从没接触过linux系统,有些晕,在此先谢谢了!
更多推荐
所有评论(0)