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jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
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ERROR: Current temperature too close to zero, consider using ptemp setting (../fix_nh.cpp:788) Last command: run 2000 #58

Closed vibhuvardhansingh closed 3 years ago

vibhuvardhansingh commented 3 years ago

In the example file for the Mixture of two organic molecules using the OPLSAA force field (Benzene + Ethylene), the above error is coming after running the command: lmp_serial -i run.in.npt

jewettaij commented 3 years ago

Thank you vibhuvardhansingh. You can get around this issue by adding this line before the "run" command:

velocity all create 300.0 12345

I will update the examples which use "fix langevin" and "fix nph". The new version of fix nph needs the velocity of the atoms to be non-zero. I don't know why this problem did not come up earlier, but LAMMPS is always changing. I really appreciate you reporting this problem. (I wonder how many others got stuck and gave up.)

jewettaij commented 3 years ago

I'll close this issue once I think i have all of the examples updated and tested. (Sigh. This will take some time.)

vibhuvardhansingh commented 3 years ago

Thank you vibhuvardhansingh. You can get around this issue by adding this line before the "run" command:

velocity all create 300.0 12345

I will update the examples which use "fix langevin" and "fix nph". The new version of fix nph needs the velocity of the atoms to be non-zero. I don't know why this problem did not come up earlier, but LAMMPS is always changing. I really appreciate you reporting this problem. (I wonder how many others got stuck and gave up.)

Yeah now it's working, thanks a lot @jewettaij We just need to put that command before run 2000

jewettaij commented 3 years ago

Hi @vibhuvardhansingh I think I updated all of the examples which were affected by this problem. (I did not have time to test all of them after the changes, but they were all very similar, so hopefully everything is working.) Thanks again for reporting this.