Dear Amber Users,
I have compiled Amber6 on IBM SP (PowerPC 604e) and run it for a small
system of ~14,000 atoms. However, I got errors below. One of the error
below indicated that the number of non-bonded pairs exceed the capacity
is simply WRONG (as I did recompiled the sander module with larger
parameters, but it still failed). So, I was just wondering if anyone has
any idea? Thanks!
Dat
===== input file:
molecular dynamics run
&cntrl
imin=0, irest=0, ntx=1,
scnb=2.0, scee=1.2,
ntt=1, temp0=300.0,
ntp=0, dt=0.001,
ntb=1, tempi=100.0,
nstlim=5000, cut=9.0,
ntwe=500, ntwx=1000, ntpr=100,
/
==== errors
1:| 0 7287 14571
1:| Atom division among processors for gb:
1:| 0 7285 14571
1:| Running AMBER/MPI version on 2 nodes
1:
1:
1: Sum of charges from parm topology file = -.00000005
1: Forcing neutrality...
1: ---------------------------------------------------
1: APPROXIMATING switch and d/dx switch using CUBIC SPLINE
INTERPOLATION
1: using 5000.0 points per unit in tabled values
1: TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
1:| CHECK switch(x): max rel err = .3388E-14 at 2.505100
1:| CHECK d/dx switch(x): max rel err = .8171E-11 at 2.748240
1: ---------------------------------------------------
1: Total number of mask terms = 18497
1: Total number of mask terms = 36994
1:| Total Ewald setup time = .31000000
1:
------------------------------------------------------------------------------
1:
1:
1: * NB pairs 9484 14991433 exceeds capacity (
15000000) 1
1: SIZE OF NONBOND LIST = 15000000
1: EWALD BOMB in subroutine ewald_list
1: Non bond list overflow!
1: check MAXPR in sizes.h
Received on Tue Jul 31 2001 - 16:22:21 PDT
