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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Error in conformational search #208

Closed haobamkisan closed 8 months ago

haobamkisan commented 1 year ago

Hi I am running a conformational search with the following command line:

crest bb_ethylcatehol.xyz --chrg 4 --gfn2 --gbsa h2o -T 2

However, the code suddenly stop after writing few line

======================================== MTD Iteration 1

 ========================================
 |         Meta-MD (MTD) Sampling       |
 ========================================

Starting Meta-MD 1 with the settings: MD time /ps : 7.0 dt /fs : 5.0 dumpstep(trj) /fs : 100 dumpstep(Vbias)/ps : 1.0 Vbias factor k /Eh : 0.2760 Vbias exp α /bohr⁻²: 1.30 Starting Meta-MD 14 with the settings: MD time /ps : 7.0 dt /fs : 5.0 dumpstep(trj) /fs : 100 dumpstep(Vbias)/ps : 1.0 Vbias factor k /Eh : 0.4600 Vbias exp α /bohr⁻²: 0.80

Please give me some suggestions.

pprcht commented 1 year ago

What do you mean with suddenly stop? Is there an error message? Does the program terminate or is crest or xtb still running in the background (have you checked in htop)?

haobamkisan commented 1 year ago

When I change T 2 to T 3 it is running fine.

github-actions[bot] commented 8 months ago

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.