AMBER Archive (2005)

Subject: AMBER: Sander Replica Exchange exits with unit 6 error

From: Jordi Rodrigo (rodrigo_at_aspirine.u-strasbg.fr)
Date: Tue Jan 25 2005 - 08:28:13 CST

-------- Original Message --------
Subject: AMBER8
Date: Fri, 21 Jan 2005 11:19:59 +0100
From: Gilles Marcou <gilles.marcou_at_pharma.u-strasbg.fr>
Reply-To: marcou_at_aspirine.u-strasbg.fr
Organization: Faculté de Pharmacie, UMR7081
To: rodrigo_at_pharma.u-strasbg.fr

Hi everybody,

In relation to our case submitted to the forum...here you are the
modifications. We believe that -DPOE is an option that has a sense
only for IBMs. So maybe the modifications could be included between
#ifdef -DPOE
#endif

The modifications are the one suggested by Guanglei:

mdread.f, Amber8 line 101:

   ! ----- READ THE CONTROL DATA AND OPEN DIFFERENT FILES -----

     if (mdout /= "stdout" ) &
          call amopen(6,mdout,'U','F','W') !This line is modified
     call amopen(5,mdin,'O','F','R')
     write(6,9308)

mdfil.f, Amber8 line 95:

  #ifdef ABSOFT_WINDOWS
           ! although Replace is standard Fortran 90 apparently Absoft
f90.exe
           ! cannot handle it
           owrite = 'U' ! status of output: unknown
  #else
           owrite = 'U' ! This line is modified
  #endif

Thank you very much Guanglei.

Gilles and Jordi
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