Charm++: standalone mode (not using charmrun) Charm++> scheduler running in netpoll mode. Charm++> Running on 1 unique compute nodes (8-way SMP). Charm++> cpu topology info is gathered in 0.000 seconds. Info: NAMD CVS-2012-01-18 for Linux-x86_64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60303 for net-linux-x86_64-iccstatic Info: Built Wed Jan 18 02:17:25 CST 2012 by jim on lisboa.ks.uiuc.edu Info: 1 NAMD CVS-2012-01-18 Linux-x86_64 1 Cyrus cruzchue Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.017719 s Info: 1.50191 MB of memory in use based on CmiMemoryUsage Info: Configuration file is v01.MinProtPSF.namd Info: Working in the current directory /home/cruzchue/31_runGCCX/01_1dimer TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 307.571 0 0 Info: PERIODIC CELL BASIS 2 153.78 267.183 0 Info: PERIODIC CELL BASIS 3 0 0 815 Info: PERIODIC CELL CENTER 0 0 0 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING TO IMAGE NEAREST TO PERIODIC CELL CENTER. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME v01.MinProt.dcd Info: DCD FREQUENCY 1 Info: DCD FIRST STEP 1 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME v01.MinProt.xst Info: XST FREQUENCY 1 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME v01.MinProt Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME v01.MinProt.restart Info: RESTART FREQUENCY 1 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 3 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 19.5 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 50 Info: PRESSURE OUTPUT STEPS 1 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1339059456 Info: USE HYDROGEN BONDS? NO Info: STRUCTURE FILE v01.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../99_common/par_all22_prot_cmap.inp Info: PARAMETERS ../99_common/par_all32_lipid.prm Info: PARAMETERS ../99_common/par_all36_carbMOD3.prm Info: BINARY COORDINATES v01.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 348 BONDS Info: 941 ANGLES Info: 2110 DIHEDRAL Info: 65 IMPROPER Info: 6 CROSSTERM Info: 194 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 34.5907