Hi, I used nmode in amber8 to perform Newton-Raphson minimization for a
protein that has about 3000 atoms. The program produced the following
error message. Does anyone know how to solve the problem. Your help is
greatly appreciated.
Junmei
*******************************************************
Initiate the NMODE module of AMBER 8
*******************************************************
# This is the input file for nmode
ntrun maxcyc ibelly drms
4 500 0 0.50E-03
rcut scnb scee dielc idiel
10.00000 2.00000 1.20000 4.00000 0
nsave dfpred bdwnhl smx emx alpha ndiag
500 0.01000 0.10000 0.08000 0.30000 0.80000 10
ipol = 0
i3bod = 0
nvect = 500
| New format PARM file being parsed.
| Version = 1.000 Date = 04/11/06 Time = 13:30:46
PARM file has the title:
Total memory required : 88254278 real words
Total memory required : 5089018 integer words
Maximum nonbond pairs 4890627
ASSERTion 'ier == 0' failed in nmode.f at line 105.
=======================================================================
The following is the related lines
+100 call alloc(maxdup, memusd_x, memusd_i)
+101
+102 ! --- dynamic memory allocation:
+103
+104 allocate( x(1:memusd_x), stat = ier )
+105 REQUIRE( ier == 0 )
+106
+107 allocate( ix(1:memusd_i), stat = ier )
+108 REQUIRE( ier == 0 )
+109
+110 ! ----- Read rest of the parm file
+111
+112 call rdparm (x, ix, x(mchrg), maxdup)
+113 close (51)
+114
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Received on Wed Apr 12 2006 - 06:07:11 PDT
