From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Jan 05 2015 - 00:48:11 CST
Seems it didn’t recognize your PMEGridSpacing. Maybe there’s an unreadable sign in it. Try to rewrite that line from scratch.
Norman Geist.
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von amit banerjee
Gesendet: Montag, 5. Januar 2015 01:32
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: regarding PME grid setting problem
Dear NAMD users,
While running a simulation in a water box, I received the following errors:
ERROR: 'PMEGridSizeX' is a required configuration option
ERROR: when 'PME' is set
ERROR: PMEGridSizeX defines: PME grid in x dimension
ERROR: 'PMEGridSizeY' is a required configuration option
ERROR: when 'PME' is set
ERROR: PMEGridSizeY defines: PME grid in y dimension
ERROR: 'PMEGridSizeZ' is a required configuration option
ERROR: when 'PME' is set
ERROR: PMEGridSizeZ defines: PME grid in z dimension
My cellbasis vectors and PME details are as follows:
PMEGridSpacing 1.0
# Periodic Boundary Conditions
cellBasisVector1 54.767999649 0. 0.
cellBasisVector2 0. 62.8330001831 0.
cellBasisVector3 0. 0. 48.0599994659
cellOrigin 12.5238265991 4.92923069 19.9100551605
#manual grid definition
#PMEGridSizeX 56
#PMEGridSizeY 64
#PMEGridSizeZ 50
Please find the configuration files attached, and suggest me the corrections, as i am guessing some problem in the .conf file.
Best regards,
Amit
This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:20:46 CST