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试了,依旧是这个问题
hemingzhang@hemingzhang:~/soft/gox/examples$ g16 ONIOM-ggx.gjf
normal termination of xtb
abnormal termination of xtb
forrtl: severe (24): end-of-file during read, unit 10, file /home/hemingzhang/soft/gox/examples/xtbout
Image PC Routine Line Source
extderi 00000000004075AB Unknown Unknown Unknown
extderi 000000000042D442 Unknown Unknown Unknown
extderi 000000000040447A Unknown Unknown Unknown
extderi 00000000004041E2 Unknown Unknown Unknown
libc-2.31.so 00001513EE4390B3 __libc_start_main Unknown Unknown
extderi 00000000004040E9 Unknown Unknown Unknown
mv: 无法获取'molden.input' 的文件状态(stat): 没有那个文件或目录
FIO-F-217/formatted read/unit=31/attempt to read past end of file.
File name = '/home/hemingzhang/tmp/Gau-81582.EOu', formatted, sequential access record = 1
In source file runexo.f, at line number 22
/home/hemingzhang/soft/g16/l402.exe() [0x1a28e77]
/home/hemingzhang/soft/g16/l402.exe() [0x19e2c1f]
/home/hemingzhang/soft/g16/l402.exe() [0x19c06ff]
/home/hemingzhang/soft/g16/l402.exe() [0x19c0338]
/home/hemingzhang/soft/g16/l402.exe() [0x19c626e]
/home/hemingzhang/soft/g16/l402.exe() [0x19c180e]
/home/hemingzhang/soft/g16/l402.exe() [0x73751b]
/home/hemingzhang/soft/g16/l402.exe() [0x51a530]
/home/hemingzhang/soft/g16/l402.exe() [0x4202e0]
/home/hemingzhang/soft/g16/l402.exe() [0x416c99]
/home/hemingzhang/soft/g16/l402.exe() [0x4128a2]
/home/hemingzhang/soft/g16/l402.exe() [0x4127a4]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3) [0x14df47d640b3]
/home/hemingzhang/soft/g16/l402.exe() [0x40cee9]
Aborted (core dumped)
hemingzhang@hemingzhang:~/soft/gox/examples$
出现了“abnormal termination of xtb”,但我用xtb单独跑ONIOM-ggx这个结构的优化没问题。
gaussian 结果末尾:
(Enter /home/hemingzhang/soft/g16/l402.exe)
External calculation of energy and first derivatives.
Running external command "./xtb.sh M"
input file "/home/hemingzhang/tmp/Gau-81582.EIn"
output file "/home/hemingzhang/tmp/Gau-81582.EOu"
message file "/home/hemingzhang/tmp/Gau-81582.EMs"
fchk file "/home/hemingzhang/tmp/Gau-81582.EFC"
mat. el file "/home/hemingzhang/tmp/Gau-81582.EUF"
Generating mol.tmp
Generating mol.xyz via genxyz
Running: xtb mol.xyz --chrg 0 --uhf 0 --grad > xtbout
xtb running finished with Exit code of external program call: 128 !
Extracting data from xtb outputs via extderi
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