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|
CHARMM> energy DOMDEC split off
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
<MKIMAT2>: updating the image atom lists and remapping
Transformation Atoms Groups Residues Min-Distance
1 C001 has 111 37 37 1.76
2 C002 has 1023 341 341 0.00
3 C003 has 87 29 29 0.00
4 C004 has 1038 346 346 0.00
5 C005 has 6840 2280 2280 0.00
6 C006 has 1041 347 347 0.00
7 C007 has 1056 351 351 0.00
8 C008 has 6876 2289 2283 0.00
9 C009 has 1023 341 341 0.00
10 C010 has 6840 2279 2279 0.00
12 C012 has 171 56 56 0.66
13 C013 has 1092 361 355 0.00
14 C014 has 99 33 33 1.29
Total of59817 atoms and19927 groups and19909 residues were included
<MAKGRP> found 0 image group exclusions.
<PME> Total heap storage needed = 1846527
NONBOND OPTION FLAGS:
ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt
BYCB NOEXtnd EWALd
CUTNB = 14.000 CTEXNB =999.000 CTONNB = 8.000 CTOFNB = 12.000
CGONNB = 0.000 CGOFNB = 10.000
WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000
NBXMOD = 5
PME EWALD OPTIONS: KAPPA = 0.320 QCOR = 0.000 Bspline order = 6
FFTX= 80 FFTY= 80 FFTZ= 80
Using Pub FFT
Real-to-Complex FFT
Using Column FFT
There are 14667658 atom pairs and 32633 atom exclusions.
There are 0 group pairs and 13 group exclusions.
<domdec_dr_common> No direct/recip split, using all nodes on both
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
Splitting recip cores into (y by z): 1 by 1
Generating nonbond list with Exclusion mode = 5
== PRIMARY == SPACE FOR 19067954 ATOM PAIRS AND 0 GROUP PAIRS
NBLIST_BUILDER Allocating grid, nx,ny,nz, local nx,ny,nz= 10 10 10 8 8 8
ENER ENR: Eval# ENERgy Delta-E GRMS
ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
ENER EXTERN: VDWaals ELEC HBONds ASP USER
ENER EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
---------- --------- --------- --------- --------- ---------
ENER> 0-104167.70637 0.00000 3.60762
ENER INTERN> 6.52461 14.72964 0.73955 13.36393 0.58568
ENER EXTERN> 11647.98699-105586.17886 0.00000 0.00000 0.00000
ENER EWALD> 749.15176-677583.23052 666568.62085 0.00000 0.00000
---------- --------- --------- --------- --------- ---------
CHARMM>
CHARMM> dynamics restart -
CHARMM> leap -
CHARMM> cpt -
CHARMM> firstt 300. -
CHARMM> finalt 300. -
CHARMM> tbath 300. - ! former firstt 240
CHARMM> nstep 20 -
CHARMM> timestep 0.001 -
CHARMM> ntrfrq 1000 -
CHARMM> pcons -
CHARMM> pmass 0.0 -
CHARMM> pgamma 20.0 -
CHARMM> pref 1.0 - ! DO NVT, pmass = 0.0
CHARMM> hoover -
CHARMM> reft 300.0 -
CHARMM> tmass @mytmass - ! constant temperature
CHARMM> echeck 1000.0 -
CHARMM> nprint 5 -
CHARMM> iprfreq 40000 -
CHARMM> kunit 71 -
CHARMM> isvfrq 0 -
CHARMM> iunwri 32 -
CHARMM> iunread 17 -
CHARMM> nsavc 1000 -
CHARMM> iuncrd 16 !-
Parameter: MYTMASS -> "39063.6054"
REPD> Using pressure/volume correction for exchange calc.
IUNREA = 17 IUNWRI = 32 IUNOS = -1
IUNCRD = 16 IUNVEL = -1 KUNIT = 71
TITLE> * NPT AT 310 K
TITLE> * DATE: 11/18/16 19:36:53 CREATED BY USER: pourmousa
TITLE> *
READYN> dynamics restart file was read. Current step=10000000
READYN> Stored seeds for random number generator ignored.
READYN> Maybe restarting from different count of processors.
NSTEP =****** JHSTRT = 0
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
NONBOND OPTION FLAGS:
ELEC VDW ATOMs CDIElec FSHIft VATOm VFSWIt
BYCB NOEXtnd EWALd
CUTNB = 14.000 CTEXNB =999.000 CTONNB = 8.000 CTOFNB = 12.000
CGONNB = 0.000 CGOFNB = 10.000
WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000
NBXMOD = 5
PME EWALD OPTIONS: KAPPA = 0.320 QCOR = 0.000 Bspline order = 6
FFTX= 80 FFTY= 80 FFTZ= 80
Using Pub FFT
Real-to-Complex FFT
Using Column FFT
There are 24248542 atom pairs and 32633 atom exclusions.
There are 0 group pairs and 13 group exclusions.
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
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.
REPD> Setting temperature from REPD input: 300.0000
NSTEP = 20 NSAVC = 1000 NSAVV = 0
ISCALE = 0 ISCVEL = 0 IASORS = 0
IASVEL = 1 ICHECW = 1 NTRFRQ = 1000
IHTFRQ = 0 IEQFRQ = 0 NPRINT = 5
INBFRQ = -1 IHBFRQ = 0 IPRFRQ = 20
ILBFRQ = 50 IMGFRQ = -1
ISVFRQ = 0 NCYCLE = 5 NSNOS = 10
FIRSTT = 300.000 TEMINC = 5.000 TSTRUC = -999.000
FINALT = 300.000 TWINDH = 10.000 TWINDL = -10.000
TIME STEP = 2.04548E-02 AKMA 1.00000E-03 PS
RANDOM NUM. GEN. SEED(S) = 31415927 62831854 94247781 125663708
SHAKE TOLERANCE = 0.10000E-09
NUMBER OF DEGREES OF FREEDOM = 65052
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 EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme
DYNA XTLE: XTLTe SURFtension XTLPe XTLtemp
---------- --------- --------- --------- --------- ---------
DYNA> 0 10000.00000 -84223.70378 19944.00259-104167.70637 308.56172
DYNA PROP> 16.41896 -84213.76201 19973.84324 9.94176 0.00000
DYNA INTERN> 6.52461 14.72964 0.73955 13.36393 0.58568
DYNA EXTERN> 11647.98699-105586.17886 0.00000 0.00000 0.00000
DYNA EWALD> 749.15176-677583.23052 666568.62085 0.00000 0.00000
DYNA PRESS> 0.00000 -12906.28748 0.00000 86.60058 324317.81038
DYNA XTLE> -84218.59427 41.43527 71.62980 65.62035
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = CUBI
DYNA A = 68.70530 B = 68.70530 C = 68.70530
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 84.19 PIYY = 3.77 PIZZ = 171.84
DYNA PIXY = 161.49 PIXZ = 59.21 PIYZ = 122.38
DYNA Gradient Norm = 0.00000
DYNA> 5 10000.00500 -84207.86444 19970.15078-104178.01522 308.96627
DYNA PROP> 16.42032 -84199.05319 19998.77799 8.81125 0.00000
DYNA INTERN> 2.88474 15.76484 0.79507 15.79600 0.69054
DYNA EXTERN> 11683.86500-105625.33296 0.00000 0.00000 0.00000
DYNA EWALD> 742.01483-677583.23052 666568.73725 0.00000 0.00000
DYNA PRESS> 0.00000 -12777.45815 0.00000 117.50733 324322.37797
DYNA XTLE> -84156.12010 50.39267 52.71347 0.00000
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = CUBI
DYNA A = 68.70563 B = 68.70563 C = 68.70563
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 89.57 PIYY = 49.21 PIZZ = 213.73
DYNA PIXY = 192.46 PIXZ = 23.81 PIYZ = 104.62
DYNA Gradient Norm = 0.00000
REPD> New exchange calculation in use, dimension 1
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
DYNA> 10 10000.01000 -84203.99573 19981.35934-104185.35506 309.13969
DYNA PROP> 16.42441 -84194.09690 20011.46700 9.89882 0.00000
DYNA INTERN> 3.46517 14.38108 0.78324 17.44079 0.36211
DYNA EXTERN> 11695.21367-105643.85018 0.00000 0.00000 0.00000
DYNA EWALD> 741.11506-677583.23052 666568.96452 0.00000 0.00000
DYNA PRESS> 0.00000 -12726.41367 0.00000 129.91013 324326.51092
DYNA XTLE> -84156.02767 41.28360 47.89190 0.00000
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = CUBI
DYNA A = 68.70592 B = 68.70592 C = 68.70592
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 77.15 PIYY = 110.73 PIZZ = 201.85
DYNA PIXY = 247.48 PIXZ = 11.50 PIYZ = 104.66
DYNA Gradient Norm = 0.00000
REPD> New exchange calculation in use, dimension 1
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
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 EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
DYNA PRESS: VIRE VIRI PRESSE PRESSI VOLUme
DYNA XTLE: XTLTe SURFtension XTLPe XTLtemp
---------- --------- --------- --------- --------- ---------
DYNA> 10 10000.01000 -84207.28689 19976.12660-104183.41349 309.05873
DYNA PROP> 16.42419 -84197.28950 20006.09220 9.99739 0.00000
DYNA INTERN> 3.33066 14.24853 0.75713 17.45209 0.35614
DYNA EXTERN> 11695.34970-105644.72060 0.00000 0.00000 0.00000
DYNA EWALD> 744.08064-677583.23052 666568.96274 0.00000 0.00000
DYNA PRESS> 0.00000 -12721.81950 0.00000 130.14332 324326.51092
DYNA XTLE> -84156.02767 41.28360 47.89190 0.00000
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = CUBI
DYNA A = 68.70592 B = 68.70592 C = 68.70592
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 77.25 PIYY = 111.04 PIZZ = 202.14
DYNA PIXY = 246.60 PIXZ = 11.65 PIYZ = 104.53
DYNA Gradient Norm = 0.00000
DYNA> 15 10000.01500 -84216.13790 20031.88115-104248.01906 309.92133
DYNA PROP> 16.42885 -84205.05978 20063.39165 11.07812 0.00000
DYNA INTERN> 7.00758 10.67024 0.91596 15.72966 0.37975
DYNA EXTERN> 11684.76105-105700.13370 0.00000 0.00000 0.00000
DYNA EWALD> 746.56794-677583.23052 666569.31298 0.00000 0.00000
DYNA PRESS> 0.00000 -12873.84647 0.00000 105.87722 324330.25059
DYNA XTLE> -84159.18593 27.09743 55.28272 0.00000
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = CUBI
DYNA A = 68.70618 B = 68.70618 C = 68.70618
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 4.24 PIYY = 155.21 PIZZ = 158.19
DYNA PIXY = 224.53 PIXZ = 5.78 PIYZ = 126.04
DYNA Gradient Norm = 0.00000
REPD> New exchange calculation in use, dimension 1
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
DYNA> 20 10000.02000 -84239.29141 20146.29734-104385.58875 311.69151
DYNA PROP> 16.43087 -84226.27863 20178.96586 13.01279 0.00000
DYNA INTERN> 7.05259 9.78591 0.89045 13.52407 1.00394
DYNA EXTERN> 11668.81726-105818.14102 0.00000 0.00000 0.00000
DYNA EWALD> 745.33443-677583.23052 666569.37413 0.00000 0.00000
DYNA PRESS> 0.00000 -13209.74304 0.00000 50.94675 324333.63439
DYNA XTLE> -84159.64660 41.11865 75.72501 0.00000
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = CUBI
DYNA A = 68.70642 B = 68.70642 C = 68.70642
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = -107.56 PIYY = 119.95 PIZZ = 140.45
DYNA PIXY = 153.18 PIXZ = -25.36 PIYZ = 122.97
DYNA Gradient Norm = 0.00000
DYNAMC> Averages for the last 20 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 EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme
AVER XTLE: XTLTe SURFtension XTLPe XTLtemp
---------- --------- --------- --------- --------- ---------
AVER> 20 10000.02000 -84214.54270 20010.14723-104224.68992 309.58507
AVER PROP> 16.42477 -84204.39933 20040.35442 10.14337 0.00000
AVER INTERN> 4.97352 13.13766 0.83717 15.64835 0.56144
AVER EXTERN> 11682.29361-105672.30224 0.00000 0.00000 0.00000
AVER EWALD> 744.36222-677583.23052 666569.02885 0.00000 0.00000
AVER PRESS> 0.00000 -12856.04885 0.00000 106.55132 324326.64271
AVER XTLE> -84157.68923 39.78874 56.27504 0.00000
---------- --------- --------- --------- --------- ---------
Lattice Parameters> Averages for the last 20 steps:
Crystal Parameters : Crystal Type = CUBI
AVER A = 68.70593 B = 68.70593 C = 68.70593
AVER Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
AVER PIXX = 37.39 PIYY = 99.29 PIZZ = 182.97
AVER PIXY = 206.37 PIXZ = 12.47 PIYZ = 114.68
AVER Gradient Norm = 0.00000
DYNAMC> RMS fluctuations for the last 20 steps:
FLUC> 20 10000.02000 9.86953 57.65458 66.32319 0.89200
FLUC PROP> 0.00401 8.90277 59.05195 1.47429 0.00000
FLUC INTERN> 1.84019 2.40801 0.08973 1.34373 0.20745
FLUC EXTERN> 10.98620 63.50694 0.00000 0.00000 0.00000
FLUC EWALD> 2.40731 0.00000 0.27732 0.00000 0.00000
FLUC PRESS> 0.00000 140.42235 0.00000 22.60642 4.51073
FLUC XTLE> 1.63013 8.40378 7.94813 0.00000
---------- --------- --------- --------- --------- ---------
Lattice Parameters> RMS fluctuations for the last 20 steps:
Crystal Parameters : Crystal Type = CUBI
FLUC A = 0.00032 B = 0.00032 C = 0.00032
FLUC Alpha = 0.00000 Beta = 0.00000 Gamma = 0.00000
FLUC PIXX = 64.03 PIYY = 47.98 PIZZ = 27.21
FLUC PIXY = 32.11 PIXZ = 19.85 PIYZ = 10.30
FLUC Gradient Norm = 0.00000
DRIFT/STEP (LAST-TOTAL): -0.80793273 -0.80793273
E AT STEP 0 : -84195.916 -84195.916
CORR. COEFFICIENT : -0.52329392 -0.52329392
REPD> New exchange calculation in use, dimension 1
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
SELECTED IMAGES ATOMS BEING CENTERED ABOUT 0.000000 0.000000 0.000000
Intel CPU | Using AVX version of non-bonded force loops
Initializing DOMDEC with NDIR = 1 1 1
Dynamic Load Balancing disabled
WRIDYN: RESTart file was written at step10000020
VCLOSE: Closing unit 32 with status "keep"
ERROR in DISPOS argument to VCLOSE: keep
Changing to KEEP
DETAILS ABOUT CENTRE OF MASS
POSITION : 0.18993653 6.98074098E-02 -4.19307951E-02
VELOCITY : -1.36495741E-07 -1.82290899E-08 -2.38064702E-08
ANGULAR MOMENTUM : -10285.748 -3355.8265 -11635.781
KINETIC ENERGY : 1.90729372E-09
CHARMM> ! iasvel 1 - ! Method for the assignment of velocities during heating and equil (gaussian)
CHARMM> ! start
CHARMM>
CHARMM> print energy
PRIN ENR: Eval# ENERgy Delta-E GRMS
PRIN INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
PRIN EXTERN: VDWaals ELEC HBONds ASP USER
PRIN EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
---------- --------- --------- --------- --------- ---------
PRIN> 1-104385.58736 0.00000 13.41699
PRIN INTERN> 7.05327 9.78610 0.89058 13.52403 1.00389
PRIN EXTERN> 11668.81763-105818.14085 0.00000 0.00000 0.00000
PRIN EWALD> 745.33443-677583.23052 666569.37409 0.00000 0.00000
---------- --------- --------- --------- --------- ---------
CHARMM>
CHARMM> !! Write Coordinates
CHARMM> !OPEN UNIT 1 WRITe FORMatted NAME rex-d.pdb
CHARMM> !WRITe COORdinate PDB UNIT 1
CHARMM> !* COORdinates
CHARMM> !*
CHARMM>
CHARMM> open unit 1 card write name rex-d.crd
VOPEN> Attempting to open::rex-d.crd_0::
OPNLGU> Unit 1 opened for WRITE access to /u/droe/Charmm/Tests/New-Testcases/c36/repdstr/HREMD-THAM-DOMDEC-4rep-TIP3P/rex-d.crd_0
CHARMM> write coor card unit 1
RDTITL> * PROTEIN
RDTITL> *
VCLOSE: Closing unit 1 with status "KEEP"
CHARMM> close unit 1
CLOLGU> ***** WARNING ***** Attempt to close unit that was not open.
CHARMM>
CHARMM> stop
VCLOSE: Closing unit 6 with status "KEEP"
VCLOSE: Closing unit 10 with status "KEEP"
VCLOSE: Closing unit 16 with status "KEEP"
VCLOSE: Closing unit 17 with status "KEEP"
VCLOSE: Closing unit 20 with status "KEEP"
VCLOSE: Closing unit 21 with status "KEEP"
VCLOSE: Closing unit 71 with status "KEEP"
$$$$$$ New timer profile Local Direct node$$$$$
Shake Setup 0.05 Other: 0.00
First List 0.78 Other: 0.00
Shake time 0.19 Other: 0.00
Comm coords 0.02 Other: 0.00
Constant pressure 0.42 Other: 0.00
Comm variables 0.04 Other: 0.00
Save shake coords 0.12 Other: 0.00
Heuristic check 0.01 Other: 0.00
Temp and virial calc 0.03 Other: 0.00
dynamc 0.66 Other: 0.05
Dynamics total 14.92 Other: 14.25
xdistm setup 0.00 Other: 0.00
xdistm Build list 5.00 Other: 0.00
List time 5.01 Other: 0.00
Direct Ewald time 8.30 Other: 0.00
Ewald time 20.22 Other: 11.92
Nonbond force 20.41 Other: 0.19
Bond energy 0.11 Other: 0.00
Angle energy 0.09 Other: 0.00
Dihedral energy 0.02 Other: 0.00
Restraints energy 0.00 Other: 0.00
INTRNL energy 0.24 Other: 0.02
Comm energy 0.00 Other: 0.00
Comm force 0.00 Other: 0.00
Fill charge grid 2.87 Other: 0.00
Scalar sum 0.44 Other: 0.00
Grad sum 3.20 Other: 0.00
FFTcomm 0.50 Other: 0.00
FFT 5.41 Other: 4.91
Recip Ewald time 11.92 Other: 0.01
Energy time 32.58 Other: 0.00
Total time 53.53 Other: 0.00
$$$$$$ Average profile Direct $$$$$
Shake Setup 0.05 Other: 0.00
First List 0.78 Other: 0.00
Shake time 0.19 Other: 0.00
Comm coords 0.02 Other: 0.00
Constant pressure 0.42 Other: 0.00
Comm variables 0.04 Other: 0.00
Save shake coords 0.12 Other: 0.00
Heuristic check 0.01 Other: 0.00
Temp and virial calc 0.03 Other: 0.00
dynamc 0.66 Other: 0.05
Dynamics total 14.92 Other: 14.25
xdistm setup 0.00 Other: 0.00
xdistm Build list 5.00 Other: 0.00
List time 5.01 Other: 0.00
Direct Ewald time 8.30 Other: 0.00
Ewald time 20.22 Other: 11.92
Nonbond force 20.41 Other: 0.19
Bond energy 0.11 Other: 0.00
Angle energy 0.09 Other: 0.00
Dihedral energy 0.02 Other: 0.00
Restraints energy 0.00 Other: 0.00
INTRNL energy 0.24 Other: 0.02
Comm energy 0.00 Other: 0.00
Comm force 0.00 Other: 0.00
Fill charge grid 2.87 Other: 0.00
Scalar sum 0.44 Other: 0.00
Grad sum 3.20 Other: 0.00
FFTcomm 0.50 Other: 0.00
FFT 5.41 Other: 4.91
Recip Ewald time 11.92 Other: 0.01
Energy time 32.58 Other: 0.00
Total time 53.53 Other: 0.00
NORMAL TERMINATION BY NORMAL STOP
MOST SEVERE WARNING WAS AT LEVEL 0
$$$$$ JOB ACCOUNTING INFORMATION $$$$$
ELAPSED TIME: 42.62 SECONDS
CPU TIME: 42.42 SECONDS
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