AW: global does not work in configuration and callback function

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Sat Oct 24 2015 - 08:30:48 CDT

I also stumbled into this problem a while back. You won’t get reasonable energies if you call the callback more often than “outputenergies” allows to update the energies actually. ;)

 

Norman Geist

 

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von jc guo
Gesendet: Samstag, 24. Oktober 2015 08:46
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: global does not work in configuration and callback function

 

Dear NAMD users,

 

I was testing following codes (taken from replica.namd), I want to get MD variables such as $TS, $ENERGY during every MD step, but the "global" command seems not work after "callback", I could not print out $saved_label.

 

proc save_callback {labels values} {
  global saved_labels saved_values
  set saved_labels $labels
  set saved_values $values
}
callback save_callback

 

puts stderr $saved_labels

 

Anyone know about it? and sometime I was very confused about how to get results generated at each MD step.

 

Thanks before any reply.

 

Best regards,

Jiancang

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