求助：在Newton-x中使用bagel进行动力学模拟的报错问题

jmliu

新手最近正在学用Newton-x和bagel做动力学模拟，目前Gaussian+Newton-X能够正常计算，bagel做计算也能正常进行，但是newton-x上使用bagel就无法通过inp-testnx.pl的bagel案例测试。

环境配置如下：
export PATH=/home/ubuntu/software/bagel/bin:$PATH
export LD_LIBRARY_PATH=/home/ubuntu/software/bagel/lib:$LD_LIBRARY_PATH


export NX=/home/ubuntu/software/Newton-X_2.4/bin
export PATH=/home/ubuntu/software/Newton-X_2.4/bin:$PATH


测试案例如下：
39) BAGEL           CASSCF      : Initial conditions
40) BAGEL           CASSCF      : Dynamics, Non-adiabatic with NAC vectors
41) BAGEL           CASPT2      : Dynamics, Non-adiabatic with NAC vectors


界面上报错信息如下：
$NX/test-nx.pl > test.log
initcond.pl: is dying now during run_bagel_initcond.pl execution.
diff: final_output.1.2: No such file or directory
moldyn.pl: is dying now during run-bagel.pl execution.
diff: RESULTS/dyn.out: No such file or directory
moldyn.pl: is dying now during run-bagel.pl execution.
diff: RESULTS/dyn.out: No such file or directory


每个任务的具体报错信息：
39) BAGEL           CASSCF      : Initial conditions
sh: 1: bagel.json: not found
cp: cannot stat 'ENERGY.out': No such file or directory
Cannot open epotaux at /home/ubuntu/software/Newton-X_2.4/bin/run_bagel_initcond.pl line 133.


40) BAGEL           CASSCF      : Dynamics, Non-adiabatic with NAC vectors
sh: 1: bagelinput.json: not found
Cannot read the forcefile FORCE_0.out


41) BAGEL           CASPT2      : Dynamics, Non-adiabatic with NAC vectors
sh: 1: bagelinput.json: not found
Cannot read the forcefile FORCE_0.out



恳请大佬指教，谢谢！！

Mikasa

可以试试SHARC
https://github.com/sharc-md/sharc

jmliu

Mikasa 发表于 2023-3-5 18:40
可以试试SHARC
https://github.com/sharc-md/sharc

您好，我试了一下SHRAC发现无法执行。
报错：

At line 42 of file sh.f90 (unit = 1, file = '??')
Fortran runtime error: File 'sh.inp' does not exist

请问您知道怎么解决吗？file:///E:/%E5%B8%88%E5%8C%A0%E7%81%AC/%E6%A1%8C%E9%9D%A2/B~%7BRH945M0%7BPP5IN%60$@DVCK.png