AMBER Archive (2000)

Subject: NAN (

From: Laila Abou Zeid (laila_at_linus.bmb.wright.edu)
Date: Wed Jun 28 2000 - 05:33:32 CDT

From: Laila Abou Zeid <laila_at_linus.bmb.wright.edu>
To: amber_at_cgl.ucsf.edu
Subject: NAN
Dear Amber usres,
I am running MD for large system with: NATOM = 84862 NRES = 25458
The input is:

 imin = 0, irest = 0, nrun = 1, ntx = 1,
        nstlim = 100000, nsnb = 20,
        tempi=0.0, temp0 = 100.0,
        ntt = 1, npscal = 1, ntb = 2, ntp = 1, taup = 0.01,
        ntc = 2, ntf = 2, idiel = 1, cut = 8.0, scee = 2.0,
        ntwx= 10, ntwe = 10,
 &end

The problem is:

     COORDINATE RESETTING (SHAKE) WAS NOT ACCOMPLISHED
     WITHIN 3000 ITERATIONS

      A V E R A G E S O V E R 2 S T E P S

 NSTEP = 2 TIME(PS) = 0.002 TEMP(K) =nan PRESS =6836925.56
 Etot = nan EKtot = nan EPtot = -343158.7668
 BOND = 385.5456 ANGLE = 1465.9225 DIHED = 3098.4707
 1-4 NB = 2020.6142 1-4 EEL = 19031.9775 VDWAALS = 66609.2457
 EELEC = -435770.5429 EHBOND = 0.0000 CONSTRAINT = 0.0000
 EKCMT = ************ VIRIAL = -43690.6311 VOLUME = 1002283.7538
                                                Density = 0.8629

------------------------------------------------------------------------------

      R M S F L U C T U A T I O N S

 NSTEP = 2 TIME(PS) = 0.002 TEMP(K) =nan PRESS =6843395.07
 Etot = nan EKtot = nan EPtot = 25514.9252
 BOND = 0.4103 ANGLE = 2.4944 DIHED = 0.3258
 1-4 NB = 0.0316 1-4 EEL = 3.5962 VDWAALS = 7380.1489
 EELEC = 18133.6216 EHBOND = 0.0000 CONSTRAINT = 0.0000
 EKCMT = ************ VIRIAL = 186002.3109 VOLUME = 14673.9302
                                                Density = 0.0126

------------------------------------------------------------------------------

 FATAL ERROR
******************************************************
What is Nan and how I can get the pressure uder control
Note I did minimization for 10000nstlim before,

Thanks in advance.
Laila