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#12276 - 11/06/06 01:42 AM After 1ns display:ENERGY CHANGE TOLERANCE EXCEEDED
accelrys Offline
Forum Member

Registered: 06/21/06
Posts: 21
Dear all,
After about 1.5ns dynamics simulation , a problem appears below:
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 19086
UPDECI: Image update at step 19094

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 19094
TOTAL ENERGY CHANGE EXCEEDED
20. KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP
PREVIOUS E = -0.1271E+06 CURRENT E = -0.1117E+06 KINETIC = 0.1106E+06

***** LEVEL -2 WARNING FROM <DYNAMC> *****
***** ENERGY CHANGE TOLERANCE EXCEEDED
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS -5

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#12277 - 11/06/06 10:59 AM Re: After 1ns display:ENERGY CHANGE TOLERANCE EXCEEDED [Re: accelrys]
rmv Online   content

Forum Member

Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
There are a number of possibilities, but one cannot speculate with so few details.
_________________________
Rick Venable
computational chemist


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#12278 - 11/28/06 09:30 PM Re: After 1ns display:ENERGY CHANGE TOLERANCE EXCEEDED [Re: rmv]
accelrys Offline
Forum Member

Registered: 06/21/06
Posts: 21
Some of input information is below besides the "ECHECK 999999.0" for avoiding the error(failed):
CHARMM> dynamics restart timestep 0.002 nstep 50000 -
CHARMM> nprint 500 iprfrq 500 -
CHARMM> PCONst pmass 400.0 pgamma 20.0 tbath 300.0 PREFerence 1.0 -
CHARMM> ieqfrq 2000 ichecw 1 twindl -5.0 twindh +5.0 iasors 0 ECHECK 999999.0 - !keep checking T, may not be needed
CHARMM> atom cdie fshift vshift cutnb 14.0 ctofnb 12.0 -
CHARMM> inbfrq -1 ihbfrq 0 imgfrq -1 - ! heuristic update
CHARMM> iunread 11 iunwrit 12 iuncrd 21 kunit 22 nsavc 100
IUNREA = 11 IUNWRI = 12 IUNOS = -1
IUNCRD = 21 IUNVEL = -1 KUNIT = 22

And some of the output below:
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 10280
TOTAL ENERGY CHANGE EXCEEDED
0.10E+07 KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP
PREVIOUS E = 0.8426E+06 CURRENT E = 0.2370E+08 KINETIC = 0.6195E+08

***** LEVEL -2 WARNING FROM <DYNAMC> *****
***** ENERGY CHANGE TOLERANCE EXCEEDED
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS -5

ABNORMAL TERMINATION
MAXIMUM STACK SPACE USED IS 3990934
STACK CURRENTLY IN USE IS 114740
MOST SEVERE WARNING WAS AT LEVEL -2

$$$$$ JOB ACCOUNTING INFORMATION $$$$$
ELAPSED TIME: 11.78 HOURS
CPU TIME: 11.05 HOURS
Thanks for any help or tips!

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#12279 - 11/28/06 09:33 PM Re: After 1ns display:ENERGY CHANGE TOLERANCE EXCEEDED [Re: accelrys]
accelrys Offline
Forum Member

Registered: 06/21/06
Posts: 21
And also here is the summary of the structure file:
PSFSUM> Summary of the structure file counters :
Number of segments = 3 Number of residues = 16770
Number of atoms = 57369 Number of groups = 18896
Number of bonds = 57480 Number of angles = 32266
Number of dihedrals = 23644 Number of impropers = 1539
Number of cross-terms = 0
Number of HB acceptors = 17043 Number of HB donors = 975
Number of NB exclusions = 0 Total charge = 0.00000

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#12280 - 11/29/06 03:13 AM Re: After 1ns display:ENERGY CHANGE TOLERANCE EXCEEDED [Re: accelrys]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4742
Loc: ~ 59N, 15E
Check your output for other warnings/errors. How about posting the input file and more of the output around the dynamics command (possibly from the beginning), and then also somewhat more prior to the error message.
The error is serious and has to be investigated; there is no point in trying to avoid it by increasing ECHECK
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#12281 - 11/29/06 08:17 PM Re: After 1ns display:ENERGY CHANGE TOLERANCE EXCEEDED [Re: lennart]
accelrys Offline
Forum Member

Registered: 06/21/06
Posts: 21
My input file is below:
! get aa definitions and parameters
read rtf card name $$$$/top_all22_prot.inp
read para card name $$$$/par_all22_prot.inp
! name of the system, used in filenames
set FILE pro
if @N .gt. 0 goto get_psf

bomblev -2
! Get psf and coordinates, from gen-prot.inp
read psf card name $$$$/pro_wat.psf
read coor card name $$$$/min_pro_wat.crd

! setup Periodic Boundary Conditions
! Here we have to use the crystal facility
! Variables XSIZ,YSIZ, and ZSIZ have already been defined
crystal define orthorombic 89.0 90.0 67.0 90.0 90.0 90.0
crystal build cutoff 14.0

! also specify that water molecules should be recentered as molecules (residues) if they
! get out of primary box, but that the protein molecule is a whole segment
image byresidue sele resn tip3 end xcen 0.0 ycen 0.0 zcen 0.0
image bysegment sele segi pro end xcen 0.0 ycen 0.0 zcen 0.0
! We need to keep the water molecules rigid, and also want to
! keep covalent X-H bonds fixed, so use SHAKE
shake bonH para ! take reference values for bond lengths from param file

set l 0
!!!!! INITIAL DYNAMICS
cons harm force 0.0 sele ALL end
open unit 12 write form name $$$$/dyn_pro@l.res
open unit 21 write unform name $$$$/dyn_pro@l.cor
open unit 22 write form name $$$$/dyn_pro@l.mon

! time to spend on heating may vary.
! 100 to 300 K in a few ps is probably typical
! and then the time for equilibration will have to be judged
! from case to case (5-50ps, or more)
! Use extended system pressure algorithm (see pressure.doc)
! with simple temperature check using veolicty scaling.
! For more precise temperature control Hoover's method may be usd
dynamics start CPT time 0.002 nstep 25000 iseed 31415 -
firstt 48.0 finalt 298.0 teminc 10.0 ihtfrq 500 -
PCONst pmass 400.0 pgamma 20.0 tbath 300.0 PREFerence 1.0 -
ieqfrq 2000 ichecw 1 twindl -5.0 twindh +5.0 iasors 0 -
nprint 500 iprfrq 500 -
atom cdie fshift vshift cutnb 14.0 ctofnb 12.0 -
inbfrq -1 ihbfrq 0 imgfrq -1 - ! -1 for inbfrq/imgfrq means heuristic update
iunwrit 12 iuncrd 21 kunit 22 nsavc 100 !ie update nonbond list when any atom has move
! > 0.5 * (CUTNB-CTOFNB) since last update
write coor card name $$$$/dyn_pro@l.crd
* pro in 89 x 90 x 67 waterbox
* After initial 50ps CPT dynamics
* RMSD vs minimized: ?RMS
*

! read initial coordinates again and compare
read coor card comp name $$$$/min_pro_wat.crd
coor orie rms sele segid pro end


set N 1
goto RUN_DYN
!!!!!!!!!!!!!!!! RESTART AND CONTINUE DYNAMICS
! have to get a few things in place before restarting dynamics
label GET_PSF
read psf card name $$$$/pro_wat.psf
read coor card name $$$$/min_pro_wat.crd

! setup PBC, this is not saved in the psf
! get variables XSIZ,YSIZ, and ZSIZ
stream $$$$/pro_box.str
! at restart the actual boxsize is taken from the restart file
! we just need to setup the transformations with a reasonably similar box
crystal define orthorombic @XSIZ @YSIZ @ZSIZ 90.0 90.0 90.0
crystal build cutoff 14.0
image byresidue sele resn tip3 end
image bysegment sele segi pro end

shake bonH param

label RUN_DYN

set M @N
decr M by 1
open unit 11 read form name $$$$/dyn_pro@M.res
open unit 12 write form name $$$$/dyn_pro@N.res
open unit 21 write unform name $$$$/dyn_pro@N.cor
open unit 22 write form name $$$$/dyn_pro@N.mon

dynamics restart timestep 0.002 nstep 50000 -
nprint 500 iprfrq 500 -
PCONst pmass 400.0 pgamma 20.0 tbath 300.0 PREFerence 1.0 -
ieqfrq 2000 ichecw 1 twindl -5.0 twindh +5.0 iasors 0 ECHECK 999999999.0 - !keep checking T, may not be needed
atom cdie fshift vshift cutnb 14.0 ctofnb 12.0 -
inbfrq -1 ihbfrq 0 imgfrq -1 - ! heuristic update
iunread 11 iunwrit 12 iuncrd 21 kunit 22 nsavc 100

write coor card name $$$$/dyn_pro@N.crd
* pro in 89 x 90 x 67 waterbox
* After initial 50ps + @N * 100ps CPT dynamics
* RMSD vs minimized: ?RMS
*
! read initial coordinates again and compare
read coor card comp name $$$$/min_pro_wat.crd
coor orie rms sele segid pro end

incr N by 1
if N le 100 goto RUN_DYN
stop

And outputfile below:
Chemistry at HARvard Macromolecular Mechanics
(CHARMM) - Developmental Version 31b1 August 15, 2004
Copyright(c) 1984-2001 President and Fellows of Harvard College
All Rights Reserved
Current operating system: Linux-2.6.9-34.ELsmp(x86_64)@NODE5[+ 7]
Created on 11/27/ 6 at 21:32:39 by user: pro

Maximum number of ATOMS: 360720, and RESidues: 72000
Current HEAP size: 10240000, and STACK size: 10000000

Processing passed argument "-p4pg"
Processing passed argument "-p4wd"
Processing passed argument "N=15"
Parameter: N <- "15"
RDTITL> *FILENAME: RUN-CPT-MD.INP
RDTITL> *PURPOSE: SETUP AND RUN CONSTANT PRESSURE&TEMPERATURE (RECTANGULAR BOX) MD SIMULATION
RDTITL> *AUTHOR: LENNART NILSSON, KAROLINSKA INSTITUTET (OCTOBER 8, 2003)
RDTITL> *

CHARMM>

CHARMM> ! get aa definitions and parameters
CHARMM> read rtf card name $$$$/top_all22_prot.inp
VOPEN> Attempting to open::$$$$/top_all22_prot.inp::
MAINIO> Residue topology file being read from unit 90.
TITLE> *>>>>>>>>CHARMM22 ALL-HYDROGEN TOPOLOGY FILE FOR PROTEINS <<<<<<
TITLE> *>>>>>>>>>>>>>>>>>>>>> DECEMBER 2003 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
TITLE> * ALL COMMENTS TO ADM JR. VIA THE CHARMM WEB SITE: www.CHARMM.ORG
TITLE> * PARAMETER SET DISCUSSION FORUM
TITLE> *
VCLOSE: Closing unit 90 with status "KEEP"

CHARMM> read para card name $$$$/par_all22_prot.inp
VOPEN> Attempting to open::$$$$/par_all22_prot.inp::

PARAMETER FILE BEING READ FROM UNIT 90
TITLE> *>>>> CHARMM22 ALL-HYDROGEN PARAMETER FILE FOR PROTEINS <<<<<<<<<
TITLE> *>>>>>>>>>>>>>>>>>>>>> DECEMBER 2003 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
TITLE> * ALL COMMENTS TO ADM JR. VIA THE CHARMM WEB SITE: www.CHARMM.ORG
TITLE> * PARAMETER SET DISCUSSION FORUM
TITLE> *
PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared.
VCLOSE: Closing unit 90 with status "KEEP"

CHARMM> ! name of the system, used in filenames
CHARMM> set FILE pro
Parameter: FILE <- "FF2"

CHARMM> if @N .gt. 0 goto get_psf
Parameter: N -> "15"
Comparing "15" and "0".
IF test evaluated as true. Performing command

CHARMM> read psf card name $$$$/pro_wat.psf
VOPEN> Attempting to open::$$$$/pro_wat.psf::
MAINIO> Protein structure file being read from unit 90.
PSFRD2> Reading PSF in the expanded format.
TITLE> * FF2 SOLVATED WITH TIP3 WATERS, SETUP FROM TOP_ALL22_PROT
TITLE> * DATE: 8/28/ 6 22:25:30 CREATED BY USER: ffan
TITLE> *
PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
PSFSUM> Summary of the structure file counters :
Number of segments = 3 Number of residues = 16770
Number of atoms = 57369 Number of groups = 18896
Number of bonds = 57480 Number of angles = 32266
Number of dihedrals = 23644 Number of impropers = 1539
Number of cross-terms = 0
Number of HB acceptors = 17043 Number of HB donors = 975
Number of NB exclusions = 0 Total charge = 0.00000
VCLOSE: Closing unit 90 with status "KEEP"

CHARMM> read coor card name $$$$/min_pro_wat.crd
VOPEN> Attempting to open::$$$$/min_pro_wat.crd::
SPATIAL COORDINATES BEING READ FROM UNIT 90
TITLE> * GENTLY MININMIZED COORDINATES OF pro IN 89 X 90 X 67 BOX OF WATER
TITLE> * DATE: 9/ 1/ 6 15:32: 4 CREATED BY USER: FFAN
TITLE> *
VCLOSE: Closing unit 90 with status "KEEP"

CHARMM>

CHARMM> ! setup PBC, this is not saved in the psf
CHARMM> ! get variables XSIZ,YSIZ, and ZSIZ
CHARMM> stream $$$$/pro_box.str
VOPEN> Attempting to open::$$$$/pro_box.str::
OPNLGU> Unit 99 opened for READONLY access to $$$$/pro_box.str

INPUT STREAM SWITCHING TO UNIT 99
RDTITL> * PBC BOX DEFINITION FOR FF2 SIMULATION
RDTITL> *
Parameter: IN1 <- "" <empty>

CHARMM> SET XSIZ 89
Parameter: XSIZ <- "89"

CHARMM> SET YSIZ 90
Parameter: YSIZ <- "90"

CHARMM> SET ZSIZ 67
Parameter: ZSIZ <- "67"

CHARMM> RETURN
VCLOSE: Closing unit 99 with status "KEEP"

RETURNING TO INPUT STREAM 5

CHARMM> ! at restart the actual boxsize is taken from the restart file
CHARMM> ! we just need to setup the transformations with a reasonably similar box
CHARMM> crystal define orthorombic @XSIZ @YSIZ @ZSIZ 90.0 90.0 90.0
Parameter: XSIZ -> "89"
Parameter: YSIZ -> "90"
Parameter: ZSIZ -> "67"
Crystal Parameters : Crystal Type = ORTH
A = 89.00000 B = 90.00000 C = 67.00000
Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000

CHARMM> crystal build cutoff 14.0
XBUILD> Building all transformations with a minimum atom-atom
contact distance of less than 14.00 Angstroms.

Range of Grid Search for Transformation 1 :
Lattice Vector A -2 TO 2
Lattice Vector B -2 TO 2
Lattice Vector C -2 TO 2


The number of transformations generated = 26


Number Symop A B C Distance

1 1 -1 -1 -1 5.1801
2 1 -1 0 -1 2.6690
3 1 -1 1 -1 6.4035
4 1 0 -1 -1 5.1612
5 1 0 0 -1 1.8116
6 1 0 1 -1 4.2194
7 1 -1 -1 0 1.8786
8 1 -1 0 0 2.1523
9 1 -1 1 0 7.0119
10 1 0 -1 0 2.8149
11 1 0 1 0 2.8149
12 1 -1 -1 1 3.0648
13 1 -1 0 1 4.4331
14 1 -1 1 1 8.8043
15 1 0 -1 1 4.2194
16 1 0 0 1 1.8116
17 1 0 1 1 5.1612
18 1 1 1 1 5.1801
19 1 1 0 1 2.6690
20 1 1 -1 1 6.4035
21 1 1 1 0 1.8786
22 1 1 0 0 2.1523
23 1 1 -1 0 7.0119
24 1 1 1 -1 3.0648
25 1 1 0 -1 4.4331
26 1 1 -1 -1 8.8043
THERE ARE NO ROTATIONS FOR THIS TRANSFORMATION SET
26 Transformations have been processed.


CHARMM> image byresidue sele resn tip3 end
SELRPN> 48537 atoms have been selected out of 57369
IMAGE CENTERING ON FOR SOME ATOMS

CHARMM> image bysegment sele segi pro end
SELRPN> 8815 atoms have been selected out of 57369
IMAGE CENTERING ON FOR SOME ATOMS

CHARMM>

CHARMM> shake bonH param
SHKCOM> SHAKE parameters: TOL = 0.1000E-09 MXITer = 500

52841 constraints will held by SHAKE.

CHARMM>

CHARMM> label RUN_DYN

CHARMM>

CHARMM> set M @N
Parameter: N -> "15"
Parameter: M <- "15"

CHARMM> decr M by 1
Parameter: M <- "14"

CHARMM> open unit 11 read form name $$$$/dyn_pro@M.res
Parameter: M -> "14"
VOPEN> Attempting to open::$$$$/dyn_pro14.res::
OPNLGU> Unit 11 opened for READONLY access to $$$$/dyn_pro14.res

CHARMM> open unit 12 write form name $$$$/dyn_pro@N.res
Parameter: N -> "15"
VOPEN> Attempting to open::$$$$/dyn_pro15.res::
OPNLGU> Unit 12 opened for WRITE access to $$$$/dyn_pro15.res

CHARMM> open unit 21 write unform name $$$$/dyn_pro@N.cor
Parameter: N -> "15"
VOPEN> Attempting to open::$$$$/dyn_pro15.cor::
OPNLGU> Unit 21 opened for WRITE access to $$$$/dyn_pro15.cor

CHARMM> open unit 22 write form name $$$$/dyn_pro@N.mon
Parameter: N -> "15"
VOPEN> Attempting to open::$$$$/dyn_pro15.mon::
OPNLGU> Unit 22 opened for WRITE access to $$$$/dyn_pro15.mon

CHARMM>

CHARMM> dynamics restart timestep 0.002 nstep 50000 -
CHARMM> nprint 500 iprfrq 500 -
CHARMM> PCONst pmass 400.0 pgamma 20.0 tbath 300.0 PREFerence 1.0 -
CHARMM> ieqfrq 2000 ichecw 1 twindl -5.0 twindh +5.0 iasors 0 ECHECK 9999.0 - !keep checking T, may not be needed
CHARMM> atom cdie fshift vshift cutnb 14.0 ctofnb 12.0 -
CHARMM> inbfrq -1 ihbfrq 0 imgfrq -1 - ! heuristic update
CHARMM> iunread 11 iunwrit 12 iuncrd 21 kunit 22 nsavc 100
IUNREA = 11 IUNWRI = 12 IUNOS = -1
IUNCRD = 21 IUNVEL = -1 KUNIT = 22
TITLE> *FILENAME: RUN-CPT-MD.INP
TITLE> *PURPOSE: SETUP AND RUN CONSTANT PRESSURE&TEMPERATURE (RECTANGULAR BOX) MD SIMU
TITLE> *AUTHOR: LENNART NILSSON, KAROLINSKA INSTITUTET (OCTOBER 8, 2003)
TITLE> * DATE: 11/ 2/ 6 17: 1:43 CREATED BY USER: ffan
TITLE> *
READYN> dynamics restart file was read. Current step= 725000
NSTEP = 50000 JHSTRT = 1000

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000

NONBOND OPTION FLAGS:
ELEC VDW ATOMs CDIElec FSHIft VATOm VSHIft
BYGRoup NOEXtnd NOEWald
CUTNB = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000
WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000
NBXMOD = 5
There are 0 atom pairs and 0 atom exclusions.
There are 0 group pairs and 0 group exclusions.
<MAKINB> with mode 5 found 73567 exclusions and 23131 interactions(1-4)
<MAKGRP> found 7912 group exclusions.
VEHEAP> Expanding heap size by 5046272 words.
VEHEAP> Expanding heap size by 6766592 words.
PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000
CuT switching ON HB dist. = 3.5000 OFf HB dist. = 4.0000
CuT switching ON Hb Angle = 50.0000 OFf Hb Angle = 70.0000
ACCEptor antecedents included
All hydrogen bonds for each hydrogen will be found
Hydrogen bonds between excluded atoms will be kept

DCNTRL> Constant pressure requested.
Reference pressure tensor (XX,YY,ZZ)= 1.0 1.0 1.0 atm.

Reference pressure tensor (XY,XZ,YZ)= 0.0 0.0 0.0 atm.

NSTEP = 50000 NSAVC = 100 NSAVV = 10
ISCALE = 0 ISCVEL = 0 IASORS = 0
IASVEL = 1 ICHECW = 1 NTRFRQ = 0
IHTFRQ = 0 IEQFRQ = 2000 NPRINT = 500
INBFRQ = -1 IHBFRQ = 0 IPRFRQ = 500
ILBFRQ = 50 IMGFRQ = -1 ISEED = 177468336
ISVFRQ = 0 NCYCLE = 50 NSNOS = 10
FIRSTT = 0.000 TEMINC = 5.000 TSTRUC = -999.000
FINALT = 298.150 TWINDH = 5.000 TWINDL = -5.000

TIME STEP = 4.09097E-02 AKMA 2.00000E-03 PS


SHAKE TOLERANCE = 0.10000E-09
NUMBER OF DEGREES OF FREEDOM = 119263
DYNA DYN: Step Time TOTEner TOTKe ENERgy TEMPerature
DYNA PROP: GRMS HFCTote HFCKe EHFCor VIRKe
DYNA INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
DYNA EXTERN: VDWaals ELEC HBONds ASP USER
DYNA IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec
DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme
DYNA XTLE: XTLTe SURFtension XTLPe XTLtemp
---------- --------- --------- --------- --------- ---------
DYNA> 0 1450.00000-127384.81864 35286.91100-162671.72964 297.78190
DYNA PROP> 16.72952-127258.89256 35694.19290 125.92608 15023.55524
DYNA INTERN> 1842.85600 4386.77819 528.96735 2960.99218 283.89926
DYNA EXTERN> 13865.89266-173989.27972 0.00000 0.00000 0.00000
DYNA IMAGES> 414.46479 -12966.30035 0.00000 0.00000 0.00000
DYNA PRESS> 14558.57300 -24574.27650 -1767.82076 -94.48907 564681.70074
DYNA XTLE> -127241.63189 -82.05713 8.23525 79.05752
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = ORTH
DYNA A = 89.37521 B = 84.39832 C = 74.86053
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 304.59 PIYY = -326.66 PIZZ = -261.40
DYNA PIXY = -6.77 PIXZ = -142.58 PIYZ = -9.02
DYNA Gradient Norm = 176.69732

UPDECI: Image update at step 8

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 8
VEHEAP> Expanding heap size by 6864896 words.
UPDECI: Image update at step 17

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 17
UPDECI: Image update at step 26

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 26
UPDECI: Image update at step 35

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 35
UPDECI: Image update at step 44

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 44
UPDECI: Image update at step 53

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 53
UPDECI: Image update at step 62

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 62
UPDECI: Image update at step 70
...
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 497
DYNA> 500 1451.00000-127386.89450 35418.00124-162804.89574 298.88815
DYNA PROP> 16.73518-127249.44862 35822.77248 137.44588 25457.16579
DYNA INTERN> 1788.62536 4231.20115 534.05075 2980.02243 287.40836
DYNA EXTERN> 13546.86806-172718.21562 0.00000 0.00000 0.00000
DYNA IMAGES> 611.21353 -14066.06976 0.00000 0.00000 0.00000
DYNA PRESS> 7391.43539 -24362.87925 -896.79703 -58.36073 565142.22640
DYNA XTLE> -127241.20171 -32.50108 8.24211 53.92100
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = ORTH
DYNA A = 89.37609 B = 84.31805 C = 74.99216
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = -66.69 PIYY = -37.42 PIZZ = -70.98
DYNA PIXY = 341.70 PIXZ = -42.19 PIYZ = 237.19
DYNA Gradient Norm = 90.39745

DYNAMC> Averages for the last 500 steps:
AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature
AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe
AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
AVER EXTERN: VDWaals ELEC HBONds ASP USER
AVER IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec
AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme
AVER XTLE: XTLTe SURFtension XTLPe XTLtemp
---------- --------- --------- --------- --------- ---------
AVER> 500 1451.00000-127386.80808 35245.60205-162632.41012 297.43330
AVER PROP> 16.69835-127251.27915 35652.16379 135.52893 20562.21294
AVER INTERN> 1775.10640 4308.23893 528.14160 2930.52197 296.93801
AVER EXTERN> 13786.61053-173296.17146 0.00000 0.00000 0.00000
AVER IMAGES> 538.70149 -13500.49759 0.00000 0.00000 0.00000
AVER PRESS> 10291.46450 -23999.60646 -1249.45253 -28.04073 564765.34254
AVER XTLE> -127242.16807 9.66808 8.23653 296.36526
---------- --------- --------- --------- --------- ---------
Lattice Parameters> Averages for the last 500 steps:
Crystal Parameters : Crystal Type = ORTH
AVER A = 89.48752 B = 84.31134 C = 74.85482
AVER Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
AVER PIXX = -34.57 PIYY = -38.86 PIZZ = -10.70
AVER PIXY = -25.00 PIXZ = 10.83 PIYZ = 6.23
AVER Gradient Norm = 141.88232

DYNAMC> RMS fluctuations for the last 500 steps:
FLUC> 500 1451.00000 2.56552 117.34623 118.23045 0.99027
FLUC PROP> 0.03107 1.38695 117.01424 2.32011 6133.17316
FLUC INTERN> 35.44568 43.36842 10.61251 22.07610 11.04678
FLUC EXTERN> 187.61131 297.49166 0.00000 0.00000 0.00000
FLUC IMAGES> 55.27202 246.37544 0.00000 0.00000 0.00000
FLUC PRESS> 4124.76752 1167.88940 500.72872 142.84865 413.12374
FLUC XTLE> 1.34154 73.14476 0.00602 253.58595
---------- --------- --------- --------- --------- ---------
Lattice Parameters> RMS fluctuations for the last 500 steps:
Crystal Parameters : Crystal Type = ORTH
FLUC A = 0.05254 B = 0.05934 C = 0.05488
FLUC Alpha = 0.00000 Beta = 0.00000 Gamma = 0.00000
FLUC PIXX = 225.67 PIYY = 170.89 PIZZ = 206.32
FLUC PIXY = 132.69 PIXZ = 106.62 PIYZ = 109.49
FLUC Gradient Norm = 44.34322

DYNAMC> Averages for the last 1500 steps:
LAVE> 1500 1451.00000-127382.60192 35252.94228-162635.54420 297.49524
LAVE PROP> 16.68807-127247.54124 35658.11248 135.06068 20285.90150
LAVE INTERN> 1770.29363 4305.83502 529.88580 2936.13989 293.26944
LAVE EXTERN> 13789.80759-173378.19778 0.00000 0.00000 0.00000
LAVE IMAGES> 528.07839 -13410.65618 0.00000 0.00000 0.00000
LAVE PRESS> 10443.30954 -23967.24387 -1269.41373 -23.67479 564077.23668
LAVE XTLE> -127238.40294 2.38822 8.22649 309.51104
---------- --------- --------- --------- --------- ---------
Lattice Parameters> Averages for the last 1500 steps:
Crystal Parameters : Crystal Type = ORTH
LAVE A = 89.37032 B = 84.24567 C = 74.92009
LAVE Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
LAVE PIXX = -17.47 PIYY = -33.90 PIZZ = -19.66
LAVE PIXY = 6.38 PIXZ = -21.50 PIYZ = 11.56
LAVE Gradient Norm = 144.13342

DYNAMC> RMS fluctuations for the last 1500 steps:
LFLC> 1500 1451.00000 4.49199 110.45586 111.40015 0.93212
LFLC PROP> 0.03167 3.49603 109.79474 2.40377 6140.78274
LFLC INTERN> 33.94444 44.33294 9.42966 24.78000 11.68801
LFLC EXTERN> 187.54145 286.43703 0.00000 0.00000 0.00000
LFLC IMAGES> 55.63531 204.96203 0.00000 0.00000 0.00000
LFLC PRESS> 4144.94925 1082.23539 503.71962 131.17718 672.23666
LFLC XTLE> 3.56049 78.89947 0.00980 252.67232
---------- --------- --------- --------- --------- ---------
Lattice Parameters> RMS fluctuations for the last 1500 steps:
Crystal Parameters : Crystal Type = ORTH
LFLC A = 0.11075 B = 0.10989 C = 0.07411
LFLC Alpha = 0.00000 Beta = 0.00000 Gamma = 0.00000
LFLC PIXX = 205.70 PIYY = 184.50 PIZZ = 193.91
LFLC PIXY = 123.20 PIXZ = 112.66 PIYZ = 104.95
LFLC Gradient Norm = 44.79368


DRIFT/STEP (LAST-TOTAL): -2.59137934E-03 -7.50387954E-03
E AT STEP 0 : -127250.63 -127241.91
CORR. COEFFICIENT : -0.26967976 -0.92941711
UPDECI: Image update at step 506

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 506
UPDECI: Image update at step 513

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 513
UPDECI: Image update at step 522

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 522
UPDECI: Image update at step 531

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 531
UPDECI: Image update at step 540
...
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 10276
UPDECI: Image update at step 10278

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 10278
UPDECI: Image update at step 10279

SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
UPDECI: Nonbond update at step 10279
TOTAL ENERGY CHANGE EXCEEDED
0.10E+05 KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP
PREVIOUS E = -0.1177E+06 CURRENT E = 0.8426E+06 KINETIC = 0.5797E+07

***** LEVEL -2 WARNING FROM <DYNAMC> *****
***** ENERGY CHANGE TOLERANCE EXCEEDED
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS -5

ABNORMAL TERMINATION
MAXIMUM STACK SPACE USED IS 3990934
STACK CURRENTLY IN USE IS 114740
MOST SEVERE WARNING WAS AT LEVEL -2

$$$$$ JOB ACCOUNTING INFORMATION $$$$$
ELAPSED TIME: 11.81 HOURS
CPU TIME: 11.50 HOURS
p1_18284: p4_error: : 12

***** LEVEL -2 WARNING FROM <DYNAMC> *****
***** ENERGY CHANGE TOLERANCE EXCEEDED
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS -5

ABNORMAL TERMINATION
MAXIMUM STACK SPACE USED IS 3990934
STACK CURRENTLY IN USE IS 114740
MOST SEVERE WARNING WAS AT LEVEL -2

$$$$$ JOB ACCOUNTING INFORMATION $$$$$
ELAPSED TIME: 11.81 HOURS
CPU TIME: 11.58 HOURS

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Moderator:  John Legato, lennart