Output file : 1L2Y_REMD.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:
- -1.347581050579500E-017 1.082148419404750E-017 4.083578941150001E-018
+ 2.286804207044001E-017 1.061730524699000E-017 -3.266863152920001E-018
alpha-carbon coordinates centroid coordinates
maximum acceleration 7.10627E-01
- Setup time 1.562500000000000E-002
+ Setup time 1.953125000000000E-002
REMD synchro at 100000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 32.7773437500000 0.000000000000000E+000
+ REMD gather times= 41.2968750000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
ACC 1 250.00000 1.00000 1
ACC 2 260.00000 1.00000 1
-ACC 3 270.00000 1.00000 1
+ACC 3 270.00000 0.00000 1
ACC 4 280.00000 1.00000 1
ACC 5 290.00000 1.00000 1
ACC 6 300.00000 0.00000 1
-ACC 7 310.00000 0.00000 1
-ACC 8 320.00000 0.00000 1
+ACC 7 310.00000 1.00000 1
+ACC 8 320.00000 1.00000 1
ACC 9 330.00000 0.00000 1
ACC 10 340.00000 0.00000 1
ACC 11 350.00000 0.00000 1
ACC 15 390.00000 1.00000 1
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 10.2692475218536
- 9.19801076866059 split increased to 2 itime 144660
- itsplit 1
REMD synchro at 200000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 65.5507812500000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
+ REMD gather times= 82.8515625000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
ACC 1 250.00000 0.50000 2
ACC 2 260.00000 0.50000 2
-ACC 3 270.00000 1.00000 2
+ACC 3 270.00000 0.00000 2
ACC 4 280.00000 1.00000 2
-ACC 5 290.00000 0.50000 2
+ACC 5 290.00000 1.00000 2
ACC 6 300.00000 0.50000 2
ACC 7 310.00000 0.50000 2
-ACC 8 320.00000 0.50000 2
+ACC 8 320.00000 1.00000 2
ACC 9 330.00000 0.00000 2
ACC 10 340.00000 0.50000 2
ACC 11 350.00000 0.50000 2
-ACC 12 360.00000 0.50000 2
+ACC 12 360.00000 1.00000 2
ACC 13 370.00000 1.00000 2
ACC 14 380.00000 1.00000 2
ACC 15 390.00000 1.00000 2
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 14.4778838599469
- 22.1867930678403 split increased to 2 itime 216480
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 11.7947192637743
+ 12.6185934898872 split increased to 2 itime 205273
itsplit 1
REMD synchro at 300000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 98.2890625000000 0.000000000000000E+000
+ REMD gather times= 125.027343750000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
ACC 1 250.00000 0.33333 3
-ACC 2 260.00000 0.66667 3
-ACC 3 270.00000 1.00000 3
-ACC 4 280.00000 0.66667 3
+ACC 2 260.00000 0.33333 3
+ACC 3 270.00000 0.33333 3
+ACC 4 280.00000 1.00000 3
ACC 5 290.00000 0.66667 3
-ACC 6 300.00000 0.66667 3
+ACC 6 300.00000 0.33333 3
ACC 7 310.00000 0.66667 3
ACC 8 320.00000 0.66667 3
-ACC 9 330.00000 0.00000 3
+ACC 9 330.00000 0.33333 3
ACC 10 340.00000 0.66667 3
ACC 11 350.00000 0.66667 3
-ACC 12 360.00000 0.66667 3
-ACC 13 370.00000 1.00000 3
+ACC 12 360.00000 1.00000 3
+ACC 13 370.00000 0.66667 3
ACC 14 380.00000 0.66667 3
-ACC 15 390.00000 0.66667 3
- REMD scatter time= 3.906250000000000E-003
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 13.5949337110146
- 17.1429155690109 split increased to 2 itime 382676
+ACC 15 390.00000 1.00000 3
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 11.2341422335143
+ 16.0955510188413 split increased to 2 itime 348226
itsplit 1
REMD synchro at 400000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 131.164062500000 0.000000000000000E+000
+ REMD gather times= 166.632812500000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
ACC 1 250.00000 0.25000 4
-ACC 2 260.00000 0.75000 4
-ACC 3 270.00000 0.75000 4
-ACC 4 280.00000 0.75000 4
-ACC 5 290.00000 0.50000 4
-ACC 6 300.00000 0.75000 4
-ACC 7 310.00000 0.75000 4
+ACC 2 260.00000 0.25000 4
+ACC 3 270.00000 0.25000 4
+ACC 4 280.00000 1.00000 4
+ACC 5 290.00000 0.75000 4
+ACC 6 300.00000 0.50000 4
+ACC 7 310.00000 0.50000 4
ACC 8 320.00000 0.50000 4
-ACC 9 330.00000 0.25000 4
+ACC 9 330.00000 0.50000 4
ACC 10 340.00000 0.75000 4
ACC 11 350.00000 0.75000 4
-ACC 12 360.00000 0.50000 4
-ACC 13 370.00000 1.00000 4
+ACC 12 360.00000 1.00000 4
+ACC 13 370.00000 0.75000 4
ACC 14 380.00000 0.75000 4
-ACC 15 390.00000 0.75000 4
+ACC 15 390.00000 1.00000 4
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 9.21361849793341
- 10.8677442555886 split increased to 2 itime 406798
- itsplit 1
- acceleration/energy drift too large 11.4661661903248
- 11.3565746853763 split increased to 2 itime 431285
- itsplit 1
- acceleration/energy drift too large 9.12510327664018
- 11.8795729175046 split increased to 2 itime 453653
+ acceleration/energy drift too large 11.1581687600111
+ 11.8937809741821 split increased to 2 itime 450747
itsplit 1
REMD synchro at 500000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 164.027343750000 0.000000000000000E+000
- REMD writing rst time= 3.906250000000000E-003
+ REMD gather times= 208.304687500000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.20000 5
-ACC 2 260.00000 0.80000 5
-ACC 3 270.00000 0.80000 5
-ACC 4 280.00000 0.60000 5
-ACC 5 290.00000 0.60000 5
-ACC 6 300.00000 0.80000 5
-ACC 7 310.00000 0.80000 5
-ACC 8 320.00000 0.40000 5
+ACC 1 250.00000 0.40000 5
+ACC 2 260.00000 0.20000 5
+ACC 3 270.00000 0.20000 5
+ACC 4 280.00000 0.80000 5
+ACC 5 290.00000 0.80000 5
+ACC 6 300.00000 0.60000 5
+ACC 7 310.00000 0.40000 5
+ACC 8 320.00000 0.60000 5
ACC 9 330.00000 0.40000 5
ACC 10 340.00000 0.80000 5
-ACC 11 350.00000 0.60000 5
-ACC 12 360.00000 0.60000 5
-ACC 13 370.00000 1.00000 5
-ACC 14 380.00000 0.60000 5
+ACC 11 350.00000 0.80000 5
+ACC 12 360.00000 1.00000 5
+ACC 13 370.00000 0.80000 5
+ACC 14 380.00000 0.80000 5
ACC 15 390.00000 0.80000 5
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 13.5831722409554
- 18.1557409044710 split increased to 2 itime 521515
- itsplit 1
- acceleration/energy drift too large 10.8154809994798
- 11.2590526452597 split increased to 2 itime 555749
+ REMD exchange time= 3.906250000000000E-003
+ acceleration/energy drift too large 11.9473386275269
+ 16.6003287460296 split increased to 2 itime 529448
itsplit 1
- acceleration/energy drift too large 9.87865643855208
- 11.2237001105368 split increased to 2 itime 575938
+ acceleration/energy drift too large 10.7642600253068
+ 13.4561498306359 split increased to 2 itime 578217
itsplit 1
REMD synchro at 600000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 198.058593750000 0.000000000000000E+000
+ REMD gather times= 250.296875000000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
- REMD writing traj time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.16667 6
-ACC 2 260.00000 0.66667 6
-ACC 3 270.00000 0.66667 6
-ACC 4 280.00000 0.50000 6
-ACC 5 290.00000 0.50000 6
-ACC 6 300.00000 0.83333 6
-ACC 7 310.00000 0.66667 6
-ACC 8 320.00000 0.50000 6
-ACC 9 330.00000 0.50000 6
-ACC 10 340.00000 0.83333 6
-ACC 11 350.00000 0.50000 6
-ACC 12 360.00000 0.66667 6
+ACC 1 250.00000 0.50000 6
+ACC 2 260.00000 0.33333 6
+ACC 3 270.00000 0.16667 6
+ACC 4 280.00000 0.83333 6
+ACC 5 290.00000 0.66667 6
+ACC 6 300.00000 0.50000 6
+ACC 7 310.00000 0.50000 6
+ACC 8 320.00000 0.66667 6
+ACC 9 330.00000 0.33333 6
+ACC 10 340.00000 0.66667 6
+ACC 11 350.00000 0.83333 6
+ACC 12 360.00000 1.00000 6
ACC 13 370.00000 0.83333 6
-ACC 14 380.00000 0.66667 6
+ACC 14 380.00000 0.83333 6
ACC 15 390.00000 0.83333 6
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 7.812500000000000E-003
- acceleration/energy drift too large 10.1405477752545
- 14.0455054892036 split increased to 2 itime 651174
- itsplit 1
+ REMD exchange time= 3.906250000000000E-003
REMD synchro at 700000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 231.082031250000 0.000000000000000E+000
+ REMD gather times= 291.777343750000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.28571 7
-ACC 2 260.00000 0.57143 7
-ACC 3 270.00000 0.57143 7
-ACC 4 280.00000 0.42857 7
+ACC 1 250.00000 0.57143 7
+ACC 2 260.00000 0.42857 7
+ACC 3 270.00000 0.14286 7
+ACC 4 280.00000 0.71429 7
ACC 5 290.00000 0.57143 7
-ACC 6 300.00000 0.85714 7
-ACC 7 310.00000 0.57143 7
-ACC 8 320.00000 0.42857 7
-ACC 9 330.00000 0.57143 7
+ACC 6 300.00000 0.57143 7
+ACC 7 310.00000 0.42857 7
+ACC 8 320.00000 0.71429 7
+ACC 9 330.00000 0.42857 7
ACC 10 340.00000 0.71429 7
-ACC 11 350.00000 0.57143 7
-ACC 12 360.00000 0.71429 7
+ACC 11 350.00000 0.71429 7
+ACC 12 360.00000 1.00000 7
ACC 13 370.00000 0.85714 7
-ACC 14 380.00000 0.71429 7
-ACC 15 390.00000 0.85714 7
+ACC 14 380.00000 0.85714 7
+ACC 15 390.00000 0.71429 7
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 8.23162588035763
- 10.7407015461566 split increased to 2 itime 722736
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 10.7793195017638
+ 13.5481889000988 split increased to 2 itime 789154
itsplit 1
REMD synchro at 800000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 263.644531250000 0.000000000000000E+000
+ REMD gather times= 333.242187500000 0.000000000000000E+000
REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 0.000000000000000E+000
NREP 16
-ACC 1 250.00000 0.25000 8
-ACC 2 260.00000 0.62500 8
-ACC 3 270.00000 0.50000 8
-ACC 4 280.00000 0.50000 8
+ACC 1 250.00000 0.62500 8
+ACC 2 260.00000 0.50000 8
+ACC 3 270.00000 0.25000 8
+ACC 4 280.00000 0.62500 8
ACC 5 290.00000 0.62500 8
-ACC 6 300.00000 0.75000 8
-ACC 7 310.00000 0.62500 8
-ACC 8 320.00000 0.37500 8
-ACC 9 330.00000 0.50000 8
-ACC 10 340.00000 0.62500 8
-ACC 11 350.00000 0.62500 8
-ACC 12 360.00000 0.75000 8
-ACC 13 370.00000 0.87500 8
-ACC 14 380.00000 0.75000 8
-ACC 15 390.00000 0.87500 8
+ACC 6 300.00000 0.62500 8
+ACC 7 310.00000 0.50000 8
+ACC 8 320.00000 0.62500 8
+ACC 9 330.00000 0.37500 8
+ACC 10 340.00000 0.75000 8
+ACC 11 350.00000 0.75000 8
+ACC 12 360.00000 1.00000 8
+ACC 13 370.00000 0.75000 8
+ACC 14 380.00000 0.87500 8
+ACC 15 390.00000 0.75000 8
REMD scatter time= 0.000000000000000E+000
REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 13.8949382919279
- 21.6043010255298 split increased to 2 itime 858374
+ acceleration/energy drift too large 9.66071688513195
+ 12.0796171071504 split increased to 2 itime 833577
itsplit 1
REMD synchro at 900000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
MIN ii_write= 1
- REMD gather times= 296.550781250000 0.000000000000000E+000
- REMD writing rst time= 0.000000000000000E+000
+ REMD gather times= 375.066406250000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
REMD writing traj time= 3.906250000000000E-003
NREP 16
-ACC 1 250.00000 0.22222 9
-ACC 2 260.00000 0.66667 9
-ACC 3 270.00000 0.55556 9
-ACC 4 280.00000 0.44444 9
-ACC 5 290.00000 0.66667 9
-ACC 6 300.00000 0.77778 9
-ACC 7 310.00000 0.55556 9
-ACC 8 320.00000 0.33333 9
-ACC 9 330.00000 0.55556 9
-ACC 10 340.00000 0.55556 9
-ACC 11 350.00000 0.66667 9
-ACC 12 360.00000 0.77778 9
-ACC 13 370.00000 0.88889 9
-ACC 14 380.00000 0.77778 9
-ACC 15 390.00000 0.88889 9
+ACC 1 250.00000 0.66667 9
+ACC 2 260.00000 0.44444 9
+ACC 3 270.00000 0.33333 9
+ACC 4 280.00000 0.66667 9
+ACC 5 290.00000 0.55556 9
+ACC 6 300.00000 0.66667 9
+ACC 7 310.00000 0.44444 9
+ACC 8 320.00000 0.66667 9
+ACC 9 330.00000 0.44444 9
+ACC 10 340.00000 0.66667 9
+ACC 11 350.00000 0.77778 9
+ACC 12 360.00000 0.88889 9
+ACC 13 370.00000 0.77778 9
+ACC 14 380.00000 0.88889 9
+ACC 15 390.00000 0.77778 9
REMD scatter time= 0.000000000000000E+000
- REMD exchange time= 3.906250000000000E-003
- acceleration/energy drift too large 9.17292539795275
- 11.2544574789226 split increased to 2 itime 916641
+ REMD exchange time= 7.812500000000000E-003
+ acceleration/energy drift too large 12.3943859835290
+ 15.4572766810046 split increased to 2 itime 946232
itsplit 1
- acceleration/energy drift too large 10.4284087174099
- 13.3595980214727 split increased to 2 itime 949590
+ acceleration/energy drift too large 10.5294013063566
+ 33.6470754235687 split increased to 2 itime 960546
itsplit 1
- acceleration/energy drift too large 12.0116953600714
- 18.1187559464182 split increased to 2 itime 967312
+ acceleration/energy drift too large 9.09627417363667
+ 10.9619024170769 split increased to 2 itime 972893
itsplit 1
- acceleration/energy drift too large 9.02648828637489
- 13.7756790232264 split increased to 2 itime 972032
+ acceleration/energy drift too large 10.8429639456552
+ 15.8998725659601 split increased to 2 itime 985022
itsplit 1
- acceleration/energy drift too large 10.6947954889208
- 13.0967923555457 split increased to 2 itime 976695
+ acceleration/energy drift too large 9.22390726200052
+ 25.4291482188530 split increased to 2 itime 993966
itsplit 1
REMD synchro at 1000000
ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
=================================== Timing ===================================
- MD calculations setup: 3.90625E-03
- Energy & gradient evaluation: 3.05223E+02
+ MD calculations setup: 7.81250E-03
+ Energy & gradient evaluation: 3.81410E+02
Stochastic MD setup: 0.00000E+00
Stochastic MD step setup: 0.00000E+00
- MD steps: 3.29453E+02
+ MD steps: 4.19094E+02
============================ End of MD calculation ===========================
CG processor 0 is finishing work.
- Total wall clock time 329.468750000000 sec
+ Total wall clock time 419.113281250000 sec
projects / unres.git / blobdiff