*** Configuration 567 ***
Current date: 2024-12-03 Time: 02:06:05
Loading geometry 567 from the inputted trajectory file
Generating xtb.xyz file...
Deleting xtbrestart
Running xtb: xtb xtb.xyz --opt --gfn 1 --chrg 0 --uhf 0 > xtb.out
sh: xtb: command not found
Error: Cannot find .xtboptok file!
The task is failed!
Wall clock time elapsed for calculating this configuration: 0 s
Deleting charges energy wbo xtbopt.* .xtboptok xtb.out xtb.xyz xtbrestart g98*.
out tmpxx vibspectrum xtb_normalmodes hessian .tmpxtbmodef xtbhess.coord xtbtop
o.mol
Running finished!
All calculations totally took up wall clock time 3 s ( 0.00 hours)
Energy and geometry of all successful configurations have been collectively outputted to isomers.xyz in current folder.
In this file, the value after "Frame:" is the frame index in the isomers.xyz, "Step:" is the step number in this time of molclus execution, "Geom:" is geometry index in the inputted trajectory file
因为刚开始接触计算，还不太懂究竟是哪里出了问题，希望有好心人解答
作者Author: sobereva 时间: 2024-12-3 03:07
提示得很明确 xtb: command not found
当前运行环境下xtb命令没法用。恰当安装xtb。实际上这步也没什么必要在超算上跑，本来xtb的并行效率就很有限，在单核性能普遍不强的超算上跑很可能还不如在自己机子的vmware虚拟机里的linux环境下跑来得快作者Author: Jeremy2338 时间: 2024-12-3 12:07