请教crest在Setting up backup calculato停止计算的解决方法

Jiang127127

请教各位老师crest在Setting up backup calculato后停止计算的解决方法
我在生成轨迹文件后，投入crest进行优化，之后用molclus的isotate进行筛选，代码如下 run_mxyzMD.sh (5.02 KB, 下载次数 Times of downloads: 0)

2026-3-19 08:40 上传 Uploaded

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# 直接将 RDKit 生成的 trj 拷进去
cp "${NAME}.xtb.trj" "crest_${NAME}/"
cd "crest_${NAME}"
# CREST 使用 -mdopt 读取 RDKit 生成的轨迹进行优化
crest -mdopt "${NAME}.xtb.trj" -gfn0 -opt normal -chrg 0 -uhf 0 >> crest_out
isostat crest_ensemble.xyz << EOF
0.5
0.5

EOF

crest -mdopt cluster.xyz -gfn2 -opt normal -gbsa Toluene -chrg 0 -uhf 0  >> crest_out
isostat crest_ensemble.xyz << EOF > "${NAME}_isostat.out"
0.5
0.5
298.15

EOF
但是出现了一个很奇怪的crest_out.如下 crest_out (5.6 KB, 下载次数 Times of downloads: 0)

2026-3-19 08:41 上传 Uploaded

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Command line input:
$ crest -mdopt 1_rea_2.xtb.trj -gfn0 -opt normal -chrg 0 -uhf 0 -T 4

  --gfn0               : Use of GFN0-xTB requested.
  -opt normal
  -chrg 0
  -uhf 0
  -T 4 (CPUs/Threads selected)

> Setting up backup calculator ...
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

第一次crest，> Setting up backup calculator ...就莫名其妙结束了，开始第二次crestl,但是我单独把这一部分拿出来运行：
nohup crest -mdopt "1_rea_2.xtb.trj" -gfn0 -opt normal -chrg 0 -uhf 0 > crest_out 2>&1 &
第一次crest就正常结束了，请问各位老师这是为什么呢？应该怎么解决呢？