gaussian输入文件应该怎么写?
本人用linux系统计算gaussian,输入文件gjf里的命令应该怎么写?我每次使用命令+化合物结构的gjf文件,机器总是运行出错,但是我把化合物结构放到gaussian里优化一下之后,再加上命令,系统就可以运行了,请问各位大佬这是怎么一回事呢?
还有一个问题,我现在需要在guassian里实施两步的运算,现在的做法就是分别写两个命令,然后转换两次,输入两次。请问大佬们有没有什么办法可以进行一步运算,或者可以让它持续进行两步? 返回小木虫查看更多
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报错贴上来
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 00000000000096ab, rsp 00007ffdde9398c8, rbp 00007ffdde939e40
rsi 000000000000000b, rdi 00000000000096ab, r8 0000000000000020
r9 00002b5b75b4aba0, r10 00007ffdde939320, r11 0000000000000202
r12 00007ffdde939e88, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
/lib64/libpthread.so.0(+0xf630) [0x2b5b754e8630]
/lib64/libc.so.6(kill+0x7) [0x2b5b75a2d657]
/public1/home/sca0069/g16/l101.exe() [0x4ac3a5]
/public1/home/sca0069/g16/l101.exe() [0x4c811a]
/public1/home/sca0069/g16/l101.exe() [0x4f342b]
/public1/home/sca0069/g16/l101.exe() [0x4d9936]
/public1/home/sca0069/g16/l101.exe() [0x4d91ac]
/public1/home/sca0069/g16/l101.exe() [0x52930f]
/public1/home/sca0069/g16/l101.exe() [0x4190d5]
/public1/home/sca0069/g16/l101.exe() [0x4138ac]
/public1/home/sca0069/g16/l101.exe() [0x410e9b]
/public1/home/sca0069/g16/l101.exe() [0x410da4]
/lib64/libc.so.6(__libc_start_main+0xf5) [0x2b5b75a19555]
/public1/home/sca0069/g16/l101.exe() [0x40b4e9]
srun: error: fa0207: task 0: Exited with exit code 1
谢谢大佬,请斧正
,
输入文件贴出来下,看着像输入文件有误(如果确定正确安装了)
%mem=120GB
%nprocshared=64
%chk=w-93.chk
#p opt freq b3lyp/6-31+g(d,p) scrf=(solvent=methanol,cpcm) geom=connectivity
这是我的输入文件里的命令,大佬看看有没有错误