Amber Users,
I have successfully run MD with restrained atoms on an amd64 opteron and
i686 machines. However, when I run the same exact set of files on an
ia64 itanium the restrained atoms are not recognized, but the simulation
continues with no other errors. Has anyone experienced similar problems
using restraints?
Amber was compiled using the 64-bit Intel compilers (configuration
option ia64_ifort):
Intel(R) C++ Itanium(R) Compiler for Itanium(R)-based applications
Version 8.1 Build 20040922 Package ID: l_cc_pc_8.1.022
Intel(R) Fortran Itanium(R) Compiler for Itanium(R)-based applications
Version 8.1 Build 20040922 Package ID: l_fc_pc_8.1.019
Thank you-
Rachel Burdge
Washington University in St. Louis
Input file is shown below:
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
Mask :* & !:2855<:20.0; matches 0 atoms
Here is the input file:
MD at 300K, 10ps, 2fs step, shake, npt
&cntrl
nmropt = 0,
ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
ntpr = 50, ntwx = 500, ntwv = 0, ntwe = 0,
ntf = 1, ntb = 0,
cut = 40.0, nsnb = 10,
ibelly = 0, ntr = 1, igb = 5, saltcon = 0.2,
restraint_wt = 10,
restraintmask = ':* & !:2855<:20.0 & !:WAT',
imin = 0,
nstlim = 5000,
nscm = 500,
t = 0.0, dt = 0.002,
temp0 = 50.0, tempi = 50.0,
ntt = 3,
gamma_ln = 5,
ntp = 0,
ntc = 2,
&end
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Feb 17 2005 - 21:53:01 PST
