Output file : 1L2Y_MD.out_GB000
Sidechain potential file :
- /users/adam/unres//PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
- SCp potential file : /users/adam/unres//PARAM/scp.parm
- Electrostatic potential file : /users/adam/unres//PARAM/electr_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_ga
+ p8g-sc
+ SCp potential file : /users/pk376/unres-git/unres/PARAM/scp.parm
+ Electrostatic potential file :
+ /users/pk376/unres-git/unres/PARAM/electr_631Gdp.parm
Cumulant coefficient file :
- /users/adam/unres//PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file : /users/adam/unres//PARAM/torsion_631Gdp.parm
+ /users/pk376/unres-git/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file :
+ /users/pk376/unres-git/unres/PARAM/torsion_631Gdp.parm
Double torsional parameter file :
- /users/adam/unres//PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/adam/unres//PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/adam/unres//PARAM/bond.parm
- Bending parameter file : /users/adam/unres//PARAM/thetaml.5parm
- Rotamer parameter file : /users/adam/unres//PARAM/scgauss.parm
- Threading database : /users/adam/unres//PARAM/patterns.cart
+ /users/pk376/unres-git/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/pk376/unres-git/unres/PARAM/sccor_pdb_shelly.dat
+ Bond & inertia constant file : /users/pk376/unres-git/unres/PARAM/bond.parm
+ Bending parameter file :
+ /users/pk376/unres-git/unres/PARAM/thetaml.5parm
+ Rotamer parameter file :
+ /users/pk376/unres-git/unres/PARAM/scgauss.parm
+ Threading database :
+ /users/pk376/unres-git/unres/PARAM/patterns.cart
--------------------------------------------------------------------------------
********************************************************************************
United-residue force field calculation - parallel job.
********************************************************************************
### LAST MODIFIED 03/28/12 23:29 by czarek
++++ Compile info ++++
- Version 2.5 build 62
- compiled Sun May 13 16:07:22 2012
- compiled by adam@matrix.chem.cornell.edu
+ Version 2.5 build 302
+ compiled Mon Jul 23 17:42:12 2012
+ compiled by jal47@matrix.chem.cornell.edu
OS name: Linux
OS release: 2.6.34.9-69.fc13.x86_64
OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
flags:
INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
FC= ifort
- OPT = -O3 -ip -w
+ OPT = -g -ip -w -CB
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Calling the zero-angular momentum subroutine
vcm right after adjustment:
- 3.226027363508501E-017 2.674744206453251E-017 6.125368411725002E-018
+ 1.837610523517500E-017 -2.960594732333751E-018 9.596410511702503E-018
alpha-carbon coordinates centroid coordinates
maximum acceleration 7.07629E-01
- acceleration/energy drift too large 9.78013718448949
- 10.6971139128278 split increased to 2 itime 72745
+ acceleration/energy drift too large 11.2926424070625
+ 13.6605134887925 split increased to 2 itime 5488
itsplit 1
- acceleration/energy drift too large 6.65467285428532
- 11.4261305813792 split increased to 2 itime 213434
+ acceleration/energy drift too large 12.2479155916642
+ 17.8916022742654 split increased to 2 itime 146134
itsplit 1
- acceleration/energy drift too large 6.23173521323265
- 12.7765218283068 split increased to 2 itime 224643
+ acceleration/energy drift too large 9.64402968286842
+ 11.3087438689470 split increased to 2 itime 173097
itsplit 1
- acceleration/energy drift too large 9.82326621220746
- 10.5112359366962 split increased to 2 itime 240810
+ acceleration/energy drift too large 5.98151849708125
+ 10.5358868963268 split increased to 2 itime 325094
itsplit 1
- acceleration/energy drift too large 11.6741711355468
- 14.5266567820789 split increased to 2 itime 293410
+ acceleration/energy drift too large 9.92185743247020
+ 10.3282402848183 split increased to 2 itime 337991
itsplit 1
- acceleration/energy drift too large 14.4639213800120
- 23.7234928069806 split increased to 2 itime 413671
+ acceleration/energy drift too large 12.4467738353776
+ 16.3475089599066 split increased to 2 itime 377718
itsplit 1
- acceleration/energy drift too large 10.7495418233675
- 11.7766241585679 split increased to 2 itime 707772
+ acceleration/energy drift too large 9.40536271695775
+ 11.7402473647113 split increased to 2 itime 399086
itsplit 1
- acceleration/energy drift too large 14.1580222958177
- 15.5950126123075 split increased to 2 itime 782746
+ acceleration/energy drift too large 13.1653706876790
+ 16.9150100267623 split increased to 2 itime 448471
itsplit 1
- acceleration/energy drift too large 11.1422328063867
- 12.5552272072498 split increased to 2 itime 851609
+ acceleration/energy drift too large 6.46490539699288
+ 12.1544022140714 split increased to 2 itime 477390
itsplit 1
- acceleration/energy drift too large 7.92906617031973
- 14.0128676820342 split increased to 2 itime 904403
+ acceleration/energy drift too large 13.1589518405409
+ 17.5436060457116 split increased to 2 itime 479111
itsplit 1
- acceleration/energy drift too large 10.7058448136198
- 14.3424550573967 split increased to 2 itime 908867
+ acceleration/energy drift too large 10.5950744430222
+ 10.4028358818328 split increased to 2 itime 479526
+ itsplit 1
+ acceleration/energy drift too large 11.0521089342970
+ 12.3123692023542 split increased to 2 itime 710277
+ itsplit 1
+ acceleration/energy drift too large 5.83156435721131
+ 10.6993564628405 split increased to 2 itime 739656
+ itsplit 1
+ acceleration/energy drift too large 7.08760014331940
+ 11.9290942024338 split increased to 2 itime 774367
+ itsplit 1
+ acceleration/energy drift too large 12.2797621496046
+ 17.4776170393841 split increased to 2 itime 906363
+ itsplit 1
+ acceleration/energy drift too large 15.5956529698596
+ 21.6103248292573 split increased to 2 itime 977004
itsplit 1
=================================== Timing ===================================
MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.09223E+02
+ Energy & gradient evaluation: 3.74867E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.28801E+02
+ MD steps: 4.11719E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 333.972656250000 sec
+ Total wall clock time 420.156250000000 sec
projects / unres.git / blobdiff