超算上用Molclus调用xtb出现问题

Jeremy2338

照着sob老师这个链接http://bbs.keinsci.com/thread-16255-1-1.html在租用的超算上做构象搜索时，在第二步用Molclus调用xtb在GFN0-xTB下做批量优化使用./molclus指令时出现以下问题

                         *** 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

sobereva

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

Jeremy2338

sobereva 发表于 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 ...

好的，谢谢老师，发现是我没有load xtb导致的