Hello,
I use the "nmode" module of AMBER6 to do the normal mode analysis for a
small protein. But befre I can do that I minimized the protein using the
Newton-Raphson minimization method that is available in this module.
However, I got an overflow. Can anyone help me with this!
Thanks!
Dat
=====Here is input for nmode =======
Minimization
&data
ntrun=4,
nprint=5,
scnb=2.0,
scee=1.2,
&end
===== Here is a last few lines of output ==========
Total memory required : 1875395 real words
Total memory avail : 3500000 real words
Total memory required : 32387 integer words
Total memory avail : 4000000 integer words
Maximum nonbond pairs 3967612
Getting coordinates from file with title:
CARNAL temporary title
Number of non-bonded pairs = 99962
Number of H-bonded pairs = 0
***************** ***************** *****************
step = 0
F = 0.978302E+02 GRDMAX = 0.799390E+02 GNORM = 0.176599E+02
E-NONB E-ELE E-HBOND E-BOND
-0.17222E+03 -0.10143E+04 0.00000E+00
0.82913E+02
E-ANGLE E-DIHED E-NB14 E-EEL14
0.21648E+03 0.31378E+03 0.10343E+03
0.56775E+03
E-POL E-3BOD
0.00000E+00 0.00000E+00
Coordinate origin is now the molecular center of mass
======= Here is error message ============================
forrtl: error (72): floating overflow
0: _call_remove_gp_range [0x3ff81a6c374]
1: _call_remove_gp_range [0x3ff81a74464]
2: _call_remove_gp_range [0x3ff800d8d70]
3: dlamc1_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/lapack/dlamch.f: 222,
0x120051410]
4: dlamc2_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/lapack/dlamch.f: 424,
0x1200514c0]
5: dlamch_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/lapack/dlamch.f: 76,
0x120051014]
6: dspev_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/lapack/dspev.f: 132,
0x120048588]
7: findl_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/nmode/_findl_.f: 34,
0x120014484]
8: nrch_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/nmode/_nrch_.f: 91,
0x12002e754]
9: nmode_
[/g/g20/nguyend/software/ALPHA/amber6.Alpha/src/nmode/_nmode_.f: 335,
0x120009ddc]
10: main [for_main.c: 203, 0x120047834]
11: __start [0x120008a88]
Received on Thu Aug 30 2001 - 16:20:56 PDT
