[apbs-users] APBS increase the max calculations (20)

[Tianhua Feng]

Hello:

I'm writing a input-file which includes many molecular in the same input-file. But when I run the apbs, the final result only shows the first five molecular's polar energy and the rest of results only be 0. And the apbs says: "NOsh:  Require more calculations than max (20)!" So how to increase the max calculation more than 20.

print energy 1 (com-1) - 2 (ref-com-1) end

  Local net energy (PE 0) = -7.031014691857E+03 kJ/mol

  Global net ELEC energy = -7.031014691857E+03 kJ/mol

print energy 3 (com-2) - 4 (ref-com-2) end

  Local net energy (PE 0) = -7.041239214739E+03 kJ/mol

  Global net ELEC energy = -7.041239214739E+03 kJ/mol

print energy 5 (com-3) - 6 (ref-com-3) end

  Local net energy (PE 0) = -6.909470876739E+03 kJ/mol

  Global net ELEC energy = -6.909470876739E+03 kJ/mol

print energy 7 (com-4) - 8 (ref-com-4) end

  Local net energy (PE 0) = -6.948000405945E+03 kJ/mol

  Global net ELEC energy = -6.948000405945E+03 kJ/mol

print energy 9 (com-5) - 10 (ref-com-5) end

  Local net energy (PE 0) = -6.822650121264E+03 kJ/mol

  Global net ELEC energy = -6.822650121264E+03 kJ/mol

print energy 11 (lig-1) - 12 (ref-lig-1) end

  Local net energy (PE 0) = 0.000000000000E+00 kJ/mol

  Global net ELEC energy = 0.000000000000E+00 kJ/mol

print energy 13 (lig-2) - 14 (ref-lig-2) end

  Local net energy (PE 0) = 0.000000000000E+00 kJ/mol

  Global net ELEC energy = 0.000000000000E+00 kJ/mol

Vio_scanf: Format problem with input.

asc_getToken: Error occurred (bailing out).

Vio_scanf: Format problem with input.

NOsh:  Require more calculations than max (20)!

NOsh:  Require more calculations than max (20)!

Regards,

Fitch

[Nathan Baker]

Hello --

You can edit the APBS source code to increase the maximum number of calculations:  https://github.com/Electrostatics/apbs-pdb2pqr/blob/aa07405365e7fbd04917beba9a57e173da8be126/apbs/src/generic/nosh.h#L85

Thanks, 

Nathan

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