I made a simulation about a polyelectrolyte with some ions, it runs ok when I use cut-off for both Wdv and Coulomb. However I get the following error when I change it to PME. I attache my mdp file . Could someone help me to find what it's wrong in my file?. Thanks in advance.
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Program mdrun, VERSION 3.3.1
Source code file: fftgrid.c, line: 75
Fatal error:
Failed to allocated u bytes of aligned memory.
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Cheers,
Paul
National Tsing Hua University (清�A大�W)
�x�x你的�兔�
I appreciate your help. Thanks!
Os agradezco la ayuda. Gracias!
mdp.mdp
Description: Binary data
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