scripts to interface TorchANI to Gaussian package
scripts to interface TorchANI to Gaussian package
To use these script, the TorchANI package needs to be installed first.
The scripts here use Python 3.
In my exercise, if key word freq was used, it cannot work
# external='./ani_calc-2x.sh' opt freqIf I remove the freq, it worked:
# external='./ani_calc-2x.sh' optHere is the error message:
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 000014b71aabf75b
rdx 0000000000000000, rsp 00007ffe756d9dc8, rbp 00007ffe756da340
rsi 000000000000000b, rdi 0000000000091377, r8 000014b6e8a6d000
r9 0000000000000401, r10 000014b71aa8ff60, r11 0000000000000202
r12 00007ffe756da388, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
/lib/x86_64-linux-gnu/libc.so.6(+0x42520) [0x14b71aabf520]
/lib/x86_64-linux-gnu/libc.so.6(kill+0xb) [0x14b71aabf75b]
/public/gkxiao/software/g16/l401.exe() [0x4739b9]
/public/gkxiao/software/g16/l401.exe() [0x49820a]
/public/gkxiao/software/g16/l401.exe() [0x50b9ac]
/public/gkxiao/software/g16/l401.exe() [0x4e95ef]
/public/gkxiao/software/g16/l401.exe() [0x451686]
/public/gkxiao/software/g16/l401.exe() [0x4511d2]
/public/gkxiao/software/g16/l401.exe() [0x4510d4]
/lib/x86_64-linux-gnu/libc.so.6(+0x29d90) [0x14b71aaa6d90]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0x80) [0x14b71aaa6e40]
/public/gkxiao/software/g16/l401.exe() [0x450fc9]
Aborted (core dumped)(rdkit2020) gkxiao@master:/public/gkxiao/work/demo/torchani/opt$ tail test-ani.log
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 12 RedAO= T EigKep= 2.35D-01 NBF= 12
NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 12
No guess information found on chk file.
Error termination via Lnk1e in /public/gkxiao/software/g16/l401.exe at Wed Sep 7 15:24:44 2022.
Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.5 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1Would you mind helping me to check what happen?
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