NPT with Ewald crashes (gfortran)

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Jirsak
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8 years 6 months ago #77 by Jirsak

Dear community,

I am not able to run NPT simulation using Ewald. Even the examples crash,

see
https://owncloud.cesnet.cz/public.php?service=files&t=6e93b8dbb84a78f31e12425aed0775dd
for all the files. The bactrace of the error (SIGABRT received) is captured in cassandra.out. My executable is compiled by gfortran in a single CPU mode.

Thank you for any advice.
With kind regards
Jan

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abhinav
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8 years 2 months ago #95 by abhinav

Hi Jan,

I've been getting this exact same error you reported. I was wondering if you figured out a solution to the issue.

Thanks,
Abhinav

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Jirsak
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8 years 2 months ago #96 by Jirsak

Hi Abhinav,
not yet, but with Intel Fortran it runs fine.
Regards, Jan

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ryangmullen
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7 years 11 months ago - 7 years 11 months ago #113 by ryangmullen

Hi Jan, Abhinav,

I have traced the error to the subroutines in volume_change.f90. I have made an edit that fixes the bug on my end. Would you mind testing the code and letting me know if it eliminates the error you are getting also?

I have attached the new volume_change.f90 to this post. If you download it to the Src subdirectory in your Cassandra_V1.1 directory, you should be able to compile Cassandra anew with gfortran. I had to add a .txt extension to upload it to the forum, so you will need to remove the .txt extension when you download it.

Thanks,
Ryan

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Last Edit: 7 years 11 months ago by ryangmullen.

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