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could you please help me to sort out this problem

Biswa72
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7 years 6 days ago #339 by Biswa72

Dear Sir,

I followed your protocol for the GCMC run, it seems everything fine but after some time the following error is showing.

Charge neutrality check
********************************************************************************
Species 1 has charge: -0.05600000
Species 2 has charge: 0.00000000

Box 1 has charge: -0.05600000

************ERROR************
Long-range electrostatics cannot be computed for box 1 due to its net charge
This error occurred in subroutine main.f90 on step 0.
Fatal Error. Stopping program.

please tell me to sort out this problem.

Thanking you for your continuous support.

regards
Biswajit

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emarin
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7 years 6 days ago - 7 years 6 days ago #341 by emarin

Hello Biswajit,

There might be some error with your MCF file, probably with the 'pillar.mcf'. We added up the partial charges of the 'pillar.mcf' file that you sent before and the net sum was -6.152, which is not consistent with the error that you are reporting now. Could you double check that there is no typo in your file?

Last Edit: 7 years 6 days ago by emarin.

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