[gmx-users] ic vs gcc : strange results

[Michel Cuendet]

Hi all,

  I don't get the same output when running the same benchmark with an 
intel compiled or a gcc compiled version of gmx 3.1.4 on an opteron. The 
 intel version makes the system explode, gcc not.

  However I recompiled only mdrun with icc, whereas grompp is gcc. Could 
this create problems ?

  Do the fftw libraries have to be compiled with the same compiler as 
mdrun ?

  A related question : can the .tpr file be used safely on another 
architecture, or does one need to use the local grompp every time ?

  Thanks for your help,


Michel