AMBER Archive (2005)

Subject: AMBER: NTWPRY problem

From: wenfei Li (wfli_at_biophy.nju.edu.cn)
Date: Mon Jul 25 2005 - 10:44:31 CDT

Dear AMBER usersŁĄ

In order to output the coordinates only for atoms 1-530 , I set the NTWPRT option to 530. Before the Bugfix.all file is applied to patch the source files, this option works well. However, after the latest Bugfix.all file is applied, this option does not make any use, and all of the atomic coordinates are printed.

AMBER8 is compiled using pgf90, and mpich-1.2.5 is used for the parallel calculations.

Here is my mdin file:

 &cntrl
  imin = 0, irest = 1, ntx = 7,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 2.0,
  cut = 10, ntr = 0,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln = 1.0,
  nstlim = 2500000, dt = 0.002,
  ntpr = 50, ntwx = 50, ntwr = 1000,ntwprt=530,
 /
 
Meanwhile, the Bugfix.all file seems applied successfully.

Does anyone know where this problem comes from?

Thanks

Wenfei Li
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