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[求助]
求助---高斯计算锂离子的单点能已有1人参与
小白用高斯计算Li离子的单点能量。总是在一开始就报错,请高手指导
提交计算的文件
%nprocshared=24
%mem=4GB
%chk=C:\Users\Administrator\Desktop\LiDFAMB-binding energy\energy-li.chk
# b3lyp/6-31g(d)
LiDFAMB.mol
1 2
Li -0.32861354 0.74565452 -0.12995346
1
log文件后面几排
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
28-Feb-2021
******************************************
%nprocshared=24
Will use up to 24 processors via shared memory.
%mem=4GB
%chk=C:\Users\Administrator\Desktop\LiDFAMB-binding energy\energy-li.chk
ntrex1
服务器输入和提示
yhrun -N 1 -n 1 -c 24 g16 energy-li.gjf ntrex1: Bad file descriptor
Error: segmentation violation
rax 0000000000000000, rbx 00000000ffffffff, rcx ffffffffffffffff
rdx 0000000000004874, rsp 00007fff7b5d3028, rbp 00007fff7b5d3170
rsi 000000000000000b, rdi 0000000000004874, r8 0000000000000020
r9 0000000000000401, r10 00007fff7b5d2db0, r11 0000000000000206
r12 0000000000000001, r13 0000000004f967a8, r14 fffffffff8010000
r15 0000000000010000
sh: addr2line: command not found
/lib64/libpthread.so.0() [0x392220f710]
sh: addr2line: command not found
/lib64/libc.so.6(kill+0x7) [0x3921a32c07]
sh: addr2line: command not found
/WORK/sysu_mxiao_1/g16root/g16/l1.exe() [0x4b777a]
sh: addr2line: command not found
/WORK/sysu_mxiao_1/g16root/g16/l1.exe() [0x4d7923]
yhrun: error: cn9651: task 0: Exited with exit code 1
[sysu_mxiao_1@lon61 ~/LP/LiDFAMB-binding energy]$ |
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