namd_gpfs_deamons_not_isolated.txt

Choosing optimized barrier algorithm name I0:MultiLeaderBarrier:SHMEM:P2P
Converse/Charm++ Commit ID: v6.8.2-0-g26d4bd8
[0] isomalloc.c> Disabling isomalloc because isomalloc disabled by user.
CharmLB> Load balancer assumes all CPUs are same.
Charm++> cpu affinity enabled. 
Charm++> cpuaffinity PE-core map : 0-83:4,88-171:4
Charm++> Running on 40 unique compute nodes (176-way SMP).
Charm++> cpu topology info is gathered in 0.024 seconds.
Info: Built with CUDA version 9020
Pe 24 physical rank 24 will use CUDA device of pe 21
Pe 23 physical rank 23 will use CUDA device of pe 21
Pe 25 physical rank 25 will use CUDA device of pe 21
Pe 27 physical rank 27 will use CUDA device of pe 21
Pe 26 physical rank 26 will use CUDA device of pe 21
Pe 52 physical rank 10 will use CUDA device of pe 49
Pe 22 physical rank 22 will use CUDA device of pe 21
Pe 21 sharing CUDA device 0
Pe 55 physical rank 13 will use CUDA device of pe 49
Pe 54 physical rank 12 will use CUDA device of pe 49
Pe 53 physical rank 11 will use CUDA device of pe 49
Pe 51 physical rank 9 will use CUDA device of pe 49
Pe 50 physical rank 8 will use CUDA device of pe 49
Pe 49 sharing CUDA device 0
Pe 21 physical rank 21 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:3:0
Pe 49 physical rank 7 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:5:0
Pe 6 physical rank 6 will use CUDA device of pe 4
Pe 4 sharing CUDA device 0
Pe 5 physical rank 5 will use CUDA device of pe 4
Pe 2 physical rank 2 will use CUDA device of pe 4
Pe 74 physical rank 32 will use CUDA device of pe 70
Pe 72 physical rank 30 will use CUDA device of pe 70
Pe 3 physical rank 3 will use CUDA device of pe 4
Pe 0 physical rank 0 will use CUDA device of pe 4
Pe 1 physical rank 1 will use CUDA device of pe 4
Pe 76 physical rank 34 will use CUDA device of pe 70
Pe 75 physical rank 33 will use CUDA device of pe 70
Pe 73 physical rank 31 will use CUDA device of pe 70
Pe 70 sharing CUDA device 0
Pe 71 physical rank 29 will use CUDA device of pe 70
Pe 4 physical rank 4 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:4:0
Pe 70 physical rank 28 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:4:0
Pe 9 physical rank 9 will use CUDA device of pe 7
Pe 13 physical rank 13 will use CUDA device of pe 7
Pe 11 physical rank 11 will use CUDA device of pe 7
Pe 10 physical rank 10 will use CUDA device of pe 7
Pe 8 physical rank 8 will use CUDA device of pe 7
Pe 7 sharing CUDA device 0
Pe 12 physical rank 12 will use CUDA device of pe 7
Pe 7 physical rank 7 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:5:0
Pe 82 physical rank 40 will use CUDA device of pe 77
Pe 81 physical rank 39 will use CUDA device of pe 77
Pe 83 physical rank 41 will use CUDA device of pe 77
Pe 80 physical rank 38 will use CUDA device of pe 77
Pe 79 physical rank 37 will use CUDA device of pe 77
Pe 78 physical rank 36 will use CUDA device of pe 77
Pe 77 sharing CUDA device 0
Pe 77 physical rank 35 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:5:0
Pe 38 physical rank 38 will use CUDA device of pe 35
Pe 41 physical rank 41 will use CUDA device of pe 35
Pe 40 physical rank 40 will use CUDA device of pe 35
Pe 36 physical rank 36 will use CUDA device of pe 35
Pe 37 physical rank 37 will use CUDA device of pe 35
Pe 35 sharing CUDA device 0
Pe 39 physical rank 39 will use CUDA device of pe 35
Pe 35 physical rank 35 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:5:0
Pe 46 physical rank 4 will use CUDA device of pe 42
Pe 48 physical rank 6 will use CUDA device of pe 42
Pe 47 physical rank 5 will use CUDA device of pe 42
Pe 44 physical rank 2 will use CUDA device of pe 42
Pe 45 physical rank 3 will use CUDA device of pe 42
Pe 43 physical rank 1 will use CUDA device of pe 42
Pe 42 sharing CUDA device 0
Pe 18 physical rank 18 will use CUDA device of pe 14
Pe 16 physical rank 16 will use CUDA device of pe 14
Pe 17 physical rank 17 will use CUDA device of pe 14
Pe 19 physical rank 19 will use CUDA device of pe 14
Pe 15 physical rank 15 will use CUDA device of pe 14
Pe 14 sharing CUDA device 0
Pe 20 physical rank 20 will use CUDA device of pe 14
Pe 14 physical rank 14 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:6:0
Pe 31 physical rank 31 will use CUDA device of pe 28
Pe 33 physical rank 33 will use CUDA device of pe 28
Pe 32 physical rank 32 will use CUDA device of pe 28
Pe 42 physical rank 0 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:4:0
Pe 30 physical rank 30 will use CUDA device of pe 28
Pe 34 physical rank 34 will use CUDA device of pe 28
Pe 29 physical rank 29 will use CUDA device of pe 28
Pe 28 sharing CUDA device 0
Pe 28 physical rank 28 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:4:0
Pe 68 physical rank 26 will use CUDA device of pe 63
Pe 66 physical rank 24 will use CUDA device of pe 63
Pe 65 physical rank 23 will use CUDA device of pe 63
Pe 69 physical rank 27 will use CUDA device of pe 63
Pe 67 physical rank 25 will use CUDA device of pe 63
Info: NAMD 2.12 for Linux-POWER-pami-smp-CUDA-memopt
Warning: 
Warning:        ***  EXPERIMENTAL MEMORY OPTIMIZED VERSION  ***
Warning: 
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 60800 for pami-linux-ppc64le-smp
Info: Built Mon Apr 30 12:04:11 EDT 2018 by acun1 on login4
Pe 64 physical rank 22 will use CUDA device of pe 63
Pe 63 sharing CUDA device 0
Pe 63 physical rank 21 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:3:0
Info: 1 NAMD  2.12  Linux-POWER-pami-smp-CUDA-memopt  1680    a01n02  acun1
Info: Running on 1680 processors, 240 nodes, 40 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 2.17732 s
CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue
Pe 59 physical rank 17 will use CUDA device of pe 56
Pe 61 physical rank 19 will use CUDA device of pe 56
Pe 58 physical rank 16 will use CUDA device of pe 56
Pe 57 physical rank 15 will use CUDA device of pe 56
Pe 62 physical rank 20 will use CUDA device of pe 56
Pe 56 sharing CUDA device 0
Pe 60 physical rank 18 will use CUDA device of pe 56
Pe 56 physical rank 14 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:6:0
Info: 785.938 MB of memory in use based on /proc/self/stat
Info: Configuration file is /ccs/home/acun1/NAMD/stmv_20m/20stmv.namd
Info: Changed directory to /ccs/home/acun1/NAMD/stmv_20m
TCL: Suspending until startup complete.
Info: SIMULATION PARAMETERS:
Info: TIMESTEP               1
Info: NUMBER OF STEPS        1000
Info: STEPS PER CYCLE        20
Info: PERIODIC CELL BASIS 1  1084.16 0 0
Info: PERIODIC CELL BASIS 2  0 433.664 0
Info: PERIODIC CELL BASIS 3  0 0 433.664
Info: PERIODIC CELL CENTER   0 0 0
Info: LOAD BALANCER  Hybrid
Info: LOAD BALANCING STRATEGY  New Load Balancers -- DEFAULT
Info: LDB PERIOD             4000 steps
Info: FIRST LDB TIMESTEP     100
Info: HYBRIDLB GROUP SIZE     420
Info: LAST LDB TIMESTEP     -1
Info: LDB BACKGROUND SCALING 1
Info: HOM BACKGROUND SCALING 1
Info: PME BACKGROUND SCALING 1
Info: REMOVING LOAD FROM NODE 0
Info: REMOVING LOAD FROM NODE 1
Info: REMOVING PATCHES FROM PROCESSOR 0
Info: REMOVING PATCHES FROM PROCESSOR 1
Info: MAX SELF PARTITIONS    1
Info: MAX PAIR PARTITIONS    1
Info: SELF PARTITION ATOMS   154
Info: SELF2 PARTITION ATOMS   154
Info: PAIR PARTITION ATOMS   318
Info: PAIR2 PARTITION ATOMS  637
Info: MIN ATOMS PER PATCH    40
Info: INITIAL TEMPERATURE    298
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: NO DCD TRAJECTORY OUTPUT
Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT
Info: NO VELOCITY DCD OUTPUT
Info: NO FORCE DCD OUTPUT
Info: OUTPUT FILENAME        /gpfs/alpinetds/csc190/scratch/acun1/20stmv-output
Info: BINARY OUTPUT FILES WILL BE USED
Info: NO RESTART FILE
Info: SWITCHING ACTIVE
Info: SWITCHING ON           10
Info: SWITCHING OFF          12
Info: PAIRLIST DISTANCE      13.5
Info: PAIRLIST SHRINK RATE   0.01
Info: PAIRLIST GROW RATE     0.01
Info: PAIRLIST TRIGGER       0.3
Info: PAIRLISTS PER CYCLE    2
Info: REQUIRING 128 PROCESSORS FOR PAIRLISTS
Info: PAIRLISTS ENABLED
Info: MARGIN                 0.48
Info: HYDROGEN GROUP CUTOFF  2.5
Info: PATCH DIMENSION        16.48
Info: ENERGY OUTPUT STEPS    100
Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL
Info: TIMING OUTPUT STEPS    100
Info: LANGEVIN DYNAMICS ACTIVE
Info: LANGEVIN TEMPERATURE   298
Info: LANGEVIN USING BBK INTEGRATOR
Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS
Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS
Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE
Info:        TARGET PRESSURE IS 1.01325 BAR
Info:     OSCILLATION PERIOD IS 200 FS
Info:             DECAY TIME IS 100 FS
Info:     PISTON TEMPERATURE IS 298 K
Info:       PRESSURE CONTROL IS GROUP-BASED
Info:    INITIAL STRAIN RATE IS 0 0 0
Info:       CELL FLUCTUATION IS ISOTROPIC
Info: PARTICLE MESH EWALD (PME) ACTIVE
Info: PME TOLERANCE               1e-06
Info: PME EWALD COEFFICIENT       0.257952
Info: PME INTERPOLATION ORDER     8
Info: PME GRID DIMENSIONS         540 216 216
Info: PME MAXIMUM GRID SPACING    2.1
Info: PME RECIPROCAL SUM OFFLOADED TO GPU
Info: FULL ELECTROSTATIC EVALUATION FREQUENCY      4
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: NONBONDED FORCES EVALUATED EVERY 2 STEPS
Info: RANDOM NUMBER SEED     3141
Info: USE HYDROGEN BONDS?    NO
Info: STRUCTURE FILE         5x2x2stmv.js.inter
Info: PARAMETER file: CHARMM format! 
Info: PARAMETERS             par_all27_prot_na.inp
Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
Info: BINARY COORDINATES     5x2x2stmv.coor
Info: SUMMARY OF PARAMETERS:
Info: 250 BONDS
Info: 622 ANGLES
Info: 1049 DIHEDRAL
Info: 73 IMPROPER
Info: 0 CROSSTERM
Info: 130 VDW
Info: 0 VDW_PAIRS
Info: 0 NBTHOLE_PAIRS
Info: TIME FOR READING PSF FILE: 0.0130613
Info: 
Info: Entering startup at 2.29338 s, 787.688 MB of memory in use
Info: Startup phase 0 took 0.000314281 s, 787.812 MB of memory in use
Warning: an empty exclusion signature with index 709!
Info: Startup phase 1 took 0.0132543 s, 787.875 MB of memory in use
Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625
Info: NONBONDED TABLE SIZE: 769 POINTS
Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 3.38813e-21 AT 11.7447
Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.92477e-14 AT 11.9138
Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 1.05879e-22 AT 11.9138
Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 5.61745e-16 AT 11.9138
Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556
Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 3.38813e-21 AT 11.7447
Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 4.24069e-16 AT 11.9138
Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 3.97047e-22 AT 11.9138
Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 3.45399e-15 AT 11.9138
Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556
Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.75473e-14 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.62223e-32 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 2.12237e-15 AT 11.9138
Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946
Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 4.1359e-25 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.87741e-26 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 5.97409e-16 AT 11.9138
Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946
Info: Running with 50 input processors.
Info: Running with 50 output processors (50 of them will output simultaneously).
Info: INPUT PROC LOCATIONS: 14 56 70 98 154 182 238 266 280 322 ... 1666
Info: OUTPUT PROC LOCATIONS: 28 42 84 112 126 168 196 210 252 294 ... 1638
Info: Startup phase 2 took 0.00820907 s, 788.75 MB of memory in use
Info: Startup phase 3 took 4.27208 s, 789.875 MB of memory in use
Info: PATCH GRID IS 65 (PERIODIC) BY 26 (PERIODIC) BY 26 (PERIODIC)
Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY
Info: LOADED 36203920 TOTAL EXCLUSIONS
Info: REMOVING COM VELOCITY -0.00445279 -0.0151658 0.00708915
Info: Startup phase 4 took 3.47816 s, 994.875 MB of memory in use
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 21332560 ATOMS
Info: 15399120 BONDS
Info: 12117440 ANGLES
Info: 9017500 DIHEDRALS
Info: 491560 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 19548320 RIGID BONDS
Info: 44449360 DEGREES OF FREEDOM
Info: 7781340 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 7781340 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 1.33975e+08 amu
Info: TOTAL CHARGE = 0.00336207 e
Info: MASS DENSITY = 1.09115 g/cm^3
Info: ATOM DENSITY = 0.104627 atoms/A^3
Info: *****************************
Info: LARGEST PATCH (10274) HAS 541 ATOMS
Info: Startup phase 5 took 0.0493119 s, 995.312 MB of memory in use
Info: TORUS A SIZE 40 USING 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
Info: TORUS B SIZE 1 USING 0
Info: TORUS C SIZE 1 USING 0
Info: TORUS MINIMAL MESH SIZE IS 40 BY 1 BY 1
Info: Placed 100% of base nodes on same physical node as patch
Info: Startup phase 6 took 0.208952 s, 1101.5 MB of memory in use
Info: PME using 12 x 12 x 11 pencil grid for FFT and reciprocal sum.
Info: PME Z PENCIL LOCATIONS: 1 10 24 38 52 59 66 80 94 108 ...
Info: PME Y PENCIL LOCATIONS: 3 17 31 45 68 73 87 101 110 115 ...
Info: PME X PENCIL LOCATIONS: 12 19 26 40 54 61 82 96 103 124 ...
Info: Startup phase 7 took 2.13393 s, 1105.88 MB of memory in use
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Startup phase 8 took 0.0211152 s, 1109.12 MB of memory in use
Info: Startup phase 9 took 0.207293 s, 1109.31 MB of memory in use
Info: Startup phase 10 took 0.0801623 s, 1121.75 MB of memory in use
Info: Startup phase 11 took 0.00221716 s, 1121.75 MB of memory in use
LDB: Hybrid LB being created...
HybridBaseLB: ThreeLevelTree is created.
Info: Startup phase 12 took 0.0217371 s, 1121.75 MB of memory in use
Info: CREATING 936168 COMPUTE OBJECTS
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Startup phase 13 took 0.058228 s, 1156.56 MB of memory in use
Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
Info: Startup phase 14 took 0.000869861 s, 1156.69 MB of memory in use
Info: Startup phase 15 took 8.32246e-05 s, 1156.69 MB of memory in use
Info: Finished startup at 12.8493 s, 1156.69 MB of memory in use

ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG

ENERGY:       0    754741.3868   2114816.5493   1639005.7811     99729.7591      -82695403.0730   7511796.0004         0.0000         0.0000  13155591.1453      -57419722.4511       297.8758 -70575313.5964 -57390332.6715       297.8758         -17649.9768      2333.4337 203891970.2616    -17649.9768      2333.4337

LDB: ============= START OF LOAD BALANCING ============== 15.3729
LDB: ============== END OF LOAD BALANCING =============== 15.389
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 15.3984
LDB: ============= START OF LOAD BALANCING ============== 17.5693
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.711286
LDB: Average compute 0.000000 is 0.0% of average load 0.711286
LDB: ============== END OF LOAD BALANCING =============== 17.5953
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 17.926
Info: Initial time: 1680 CPUs 0.0349335 s/step 0.404322 days/ns 2627.56 MB memory
TIMING: 100  CPU: 5.24257, 0.0390288/step  Wall: 5.24257, 0.0390288/step, 0.00975721 hours remaining, 2627.812500 MB of memory in use.
ENERGY:     100    765845.7445   2114288.5144   1640156.0436     99754.6891      -80463336.9349   5724378.6831         0.0000         0.0000  12805385.6132      -57313527.6472       289.9463 -70118913.2604 -57283647.9603       291.2202         -19457.9095      -363.2859 207837210.6262        81.3151        73.4288

LDB: ============= START OF LOAD BALANCING ============== 18.3709
Info: useSync: 0 useProxySync: 0
LDB: ============== END OF LOAD BALANCING =============== 18.3891
LDB: =============== DONE WITH MIGRATION ================ 18.3983
LDB: ============= START OF LOAD BALANCING ============== 19.853
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.618603
LDB: Average compute 0.000000 is 0.0% of average load 0.618603
LDB: TIME 19.8868 LOAD: AVG 0.618591 MAX 0.879866  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 None MEM: 2636 MB
LDB: Reverting to original mapping on 1 balancers
LDB: TIME 19.8871 LOAD: AVG 0.618591 MAX 0.879866  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 TorusLB MEM: 2638.75 MB
LDB: ============== END OF LOAD BALANCING =============== 19.8933
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 20.0699
Info: Initial time: 1680 CPUs 0.0185508 s/step 0.214708 days/ns 2638.75 MB memory
TIMING: 200  CPU: 7.35268, 0.0211011/step  Wall: 7.35268, 0.0211011/step, 0.00468914 hours remaining, 2641.000000 MB of memory in use.
ENERGY:     200    766466.0508   2111575.0138   1636655.0640    100785.9843      -80577908.9771   5936805.8395         0.0000         0.0000  12830603.1035      -57195017.9211       290.5173 -70025621.0246 -57166334.2882       290.9675         -19129.8433        52.4805 207090701.8593       -51.8871       -49.6745

LDB: ============= START OF LOAD BALANCING ============== 21.6258
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.755104
LDB: Average compute 0.000000 is 0.0% of average load 0.755104
LDB: TIME 21.6434 LOAD: AVG 0.755101 MAX 1.0777  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 None MEM: 2645.12 MB
LDB: Reverting to original mapping on 1 balancers
LDB: TIME 21.644 LOAD: AVG 0.755101 MAX 1.0777  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 RefineTorusLB MEM: 2645.38 MB
LDB: ============== END OF LOAD BALANCING =============== 21.6795
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 21.8481
Info: Initial time: 1680 CPUs 0.0153652 s/step 0.177838 days/ns 2645.38 MB memory
TIMING: 300  CPU: 9.11181, 0.0175913/step  Wall: 9.11181, 0.0175913/step, 0.00342052 hours remaining, 2646.250000 MB of memory in use.
ENERGY:     300    768053.4327   2114533.0100   1637299.1094    100822.3313      -80453446.6494   5866677.1841         0.0000         0.0000  12866153.4981      -57099908.0838       291.3222 -69966061.5819 -57071355.3800       291.7722         -19166.4989        -4.2358 206988137.7856        18.3370        18.7107

LDB: ============= START OF LOAD BALANCING ============== 23.2498
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.740061
LDB: Average compute 0.000000 is 0.0% of average load 0.740061
LDB: TIME 23.2669 LOAD: AVG 0.740057 MAX 1.05848  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 None MEM: 2646.25 MB
LDB: Reverting to original mapping on 2 balancers
LDB: TIME 23.2674 LOAD: AVG 0.740057 MAX 1.05848  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 RefineTorusLB MEM: 2646.5 MB
LDB: ============== END OF LOAD BALANCING =============== 23.2741
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 23.4583
Info: Benchmark time: 1680 CPUs 0.0139451 s/step 0.161402 days/ns 2646.5 MB memory
TIMING: 400  CPU: 10.7258, 0.0161395/step  Wall: 10.7258, 0.0161395/step, 0.00268992 hours remaining, 2647.125000 MB of memory in use.
ENERGY:     400    762765.8921   2109699.6789   1637130.7057    100884.6059      -80368841.9499   5852966.1905         0.0000         0.0000  12885537.9662      -57019856.9106       291.7611 -69905394.8767 -56991319.3486       292.2687         -19107.1980        32.6658 206942957.0390        -3.9124        -4.0517

Info: Benchmark time: 1680 CPUs 0.0132578 s/step 0.153447 days/ns 2647.12 MB memory
TIMING: 500  CPU: 12.0629, 0.0133714/step  Wall: 12.0629, 0.0133714/step, 0.00185714 hours remaining, 2647.125000 MB of memory in use.
ENERGY:     500    765268.9259   2110938.6851   1637076.3472    101286.1093      -80286424.0410   5826609.7594         0.0000         0.0000  12902210.9809      -56943033.2332       292.1386 -69845244.2141 -56914677.3054       292.6891         -19108.3367         4.8206 206954112.8263         0.6498         0.2989

Info: Benchmark time: 1680 CPUs 0.0152342 s/step 0.176321 days/ns 2647.12 MB memory
TIMING: 600  CPU: 13.5865, 0.0152359/step  Wall: 13.5865, 0.0152359/step, 0.00169288 hours remaining, 2647.125000 MB of memory in use.
ENERGY:     600    764939.0027   2110962.4292   1636688.3472    100761.6397      -80207704.5972   5797388.0190         0.0000         0.0000  12920408.9794      -56876556.1800       292.5507 -69796965.1594 -56848251.0025       293.0846         -19084.7160         6.8978 206936521.0598         3.1322         2.8999

Info: Benchmark time: 1680 CPUs 0.015763 s/step 0.182442 days/ns 2647.12 MB memory
TIMING: 700  CPU: 15.163, 0.0157649/step  Wall: 15.163, 0.0157649/step, 0.00131374 hours remaining, 2647.125000 MB of memory in use.
ENERGY:     700    764036.6403   2109964.0825   1637607.5463    101008.7754      -80142639.5979   5773619.0397         0.0000         0.0000  12937917.2944      -56818486.2193       292.9471 -69756403.5138 -56789923.8772       293.4716         -19072.0316        -1.7840 206953006.6052         1.0810         0.7888

Info: Benchmark time: 1680 CPUs 0.0125186 s/step 0.144891 days/ns 2647.12 MB memory
TIMING: 800  CPU: 16.4331, 0.0127008/step  Wall: 16.4331, 0.0127008/step, 0.000705599 hours remaining, 2647.125000 MB of memory in use.
ENERGY:     800    763482.2799   2109892.4728   1637726.3392    100866.1585      -80090360.5333   5764607.0335         0.0000         0.0000  12949115.1956      -56764671.0538       293.2007 -69713786.2494 -56736183.3046       293.7726         -19050.4434         2.9338 206964180.3183         0.3789         0.1879

Info: Benchmark time: 1680 CPUs 0.0133773 s/step 0.15483 days/ns 2651.25 MB memory
TIMING: 900  CPU: 17.7832, 0.0135008/step  Wall: 17.7832, 0.0135008/step, 0.000375023 hours remaining, 2651.250000 MB of memory in use.
ENERGY:     900    764017.6420   2109144.1338   1637626.3070    100726.6298      -80045323.3010   5751248.1275         0.0000         0.0000  12969124.0898      -56713436.3711       293.6537 -69682560.4609 -56684867.6260       294.1133         -19039.0831         3.9278 206962683.2360         2.1828         2.0312

TIMING: 1000  CPU: 19.0016, 0.0121846/step  Wall: 19.0016, 0.0121846/step, 0 hours remaining, 2651.250000 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG

ENERGY:    1000    763384.2234   2109270.3092   1637009.2300    100882.0721      -79993298.9753   5737862.2838         0.0000         0.0000  12976966.4739      -56667924.3830       293.8313 -69644890.8569 -56639266.0303       294.4026         -19016.2252         5.7629 206992929.6954        -0.1897        -0.4248

WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000
WRITING COORDINATES TO OUTPUT FILE AT STEP 1000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000
The last position output (seq=-2) takes 3.913 seconds(file I/O: 3.913 secs), 2655.375 MB of memory in use
The last velocity output (seq=-2) takes 4.489 seconds(file I/O: 0.715 secs), 2655.375 MB of memory in use
====================================================

WallClock: 36.549011  CPUTime: 36.549011  Memory: 2655.375000 MB
End of program
Choosing optimized barrier algorithm name I0:MultiLeaderBarrier:SHMEM:P2P
Converse/Charm++ Commit ID: v6.8.2-0-g26d4bd8
[0] isomalloc.c> Disabling isomalloc because isomalloc disabled by user.
CharmLB> Load balancer assumes all CPUs are same.
Charm++> cpu affinity enabled. 
Charm++> cpuaffinity PE-core map : 0-83:4,88-171:4
Charm++> Running on 40 unique compute nodes (176-way SMP).
Charm++> cpu topology info is gathered in 0.023 seconds.
Info: Built with CUDA version 9020
Pe 69 physical rank 27 will use CUDA device of pe 63
Pe 65 physical rank 23 will use CUDA device of pe 63
Pe 68 physical rank 26 will use CUDA device of pe 63
Pe 66 physical rank 24 will use CUDA device of pe 63
Pe 64 physical rank 22 will use CUDA device of pe 63
Pe 10 physical rank 10 will use CUDA device of pe 7
Pe 12 physical rank 12 will use CUDA device of pe 7
Pe 9 physical rank 9 will use CUDA device of pe 7
Pe 11 physical rank 11 will use CUDA device of pe 7
Pe 7 sharing CUDA device 0
Pe 13 physical rank 13 will use CUDA device of pe 7
Pe 8 physical rank 8 will use CUDA device of pe 7
Pe 7 physical rank 7 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:5:0
Pe 63 sharing CUDA device 0
Pe 67 physical rank 25 will use CUDA device of pe 63
Pe 63 physical rank 21 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:3:0
Pe 37 physical rank 37 will use CUDA device of pe 35
Pe 38 physical rank 38 will use CUDA device of pe 35
Pe 41 physical rank 41 will use CUDA device of pe 35
Pe 39 physical rank 39 will use CUDA device of pe 35
Pe 36 physical rank 36 will use CUDA device of pe 35
Pe 40 physical rank 40 will use CUDA device of pe 35
Pe 35 sharing CUDA device 0
Pe 72 physical rank 30 will use CUDA device of pe 70
Pe 35 physical rank 35 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:5:0
Pe 74 physical rank 32 will use CUDA device of pe 70
Pe 73 physical rank 31 will use CUDA device of pe 70
Pe 76 physical rank 34 will use CUDA device of pe 70
Pe 75 physical rank 33 will use CUDA device of pe 70
Pe 71 physical rank 29 will use CUDA device of pe 70
Pe 70 sharing CUDA device 0
Pe 6 physical rank 6 will use CUDA device of pe 4
Pe 5 physical rank 5 will use CUDA device of pe 4
Pe 70 physical rank 28 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:4:0
Pe 4 sharing CUDA device 0
Pe 2 physical rank 2 will use CUDA device of pe 4
Pe 3 physical rank 3 will use CUDA device of pe 4
Pe 0 physical rank 0 will use CUDA device of pe 4
Pe 1 physical rank 1 will use CUDA device of pe 4
Pe 4 physical rank 4 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:4:0
Pe 80 physical rank 38 will use CUDA device of pe 77
Pe 83 physical rank 41 will use CUDA device of pe 77
Pe 82 physical rank 40 will use CUDA device of pe 77
Pe 81 physical rank 39 will use CUDA device of pe 77
Pe 79 physical rank 37 will use CUDA device of pe 77
Pe 78 physical rank 36 will use CUDA device of pe 77
Pe 77 sharing CUDA device 0
Pe 77 physical rank 35 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:5:0
Pe 18 physical rank 18 will use CUDA device of pe 14
Pe 19 physical rank 19 will use CUDA device of pe 14
Pe 20 physical rank 20 will use CUDA device of pe 14
Pe 14 sharing CUDA device 0
Pe 15 physical rank 15 will use CUDA device of pe 14
Pe 17 physical rank 17 will use CUDA device of pe 14
Pe 16 physical rank 16 will use CUDA device of pe 14
Pe 14 physical rank 14 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:6:0
Pe 48 physical rank 6 will use CUDA device of pe 42
Pe 24 physical rank 24 will use CUDA device of pe 21
Pe 25 physical rank 25 will use CUDA device of pe 21
Pe 26 physical rank 26 will use CUDA device of pe 21
Pe 27 physical rank 27 will use CUDA device of pe 21
Pe 23 physical rank 23 will use CUDA device of pe 21
Pe 44 physical rank 2 will use CUDA device of pe 42
Pe 22 physical rank 22 will use CUDA device of pe 21
Pe 47 physical rank 5 will use CUDA device of pe 42
Pe 21 sharing CUDA device 0
Pe 43 physical rank 1 will use CUDA device of pe 42
Pe 42 sharing CUDA device 0
Pe 45 physical rank 3 will use CUDA device of pe 42
Pe 46 physical rank 4 will use CUDA device of pe 42
Pe 21 physical rank 21 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:3:0
Pe 30 physical rank 30 will use CUDA device of pe 28
Pe 32 physical rank 32 will use CUDA device of pe 28
Pe 31 physical rank 31 will use CUDA device of pe 28
Pe 34 physical rank 34 will use CUDA device of pe 28
Pe 33 physical rank 33 will use CUDA device of pe 28
Pe 29 physical rank 29 will use CUDA device of pe 28
Pe 28 sharing CUDA device 0
Pe 42 physical rank 0 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:4:0
Pe 28 physical rank 28 binding to CUDA device 0 on a01n02: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 35:4:0
Pe 52 physical rank 10 will use CUDA device of pe 49
Pe 55 physical rank 13 will use CUDA device of pe 49
Pe 51 physical rank 9 will use CUDA device of pe 49
Pe 54 physical rank 12 will use CUDA device of pe 49
Pe 53 physical rank 11 will use CUDA device of pe 49
Pe 49 sharing CUDA device 0
Pe 50 physical rank 8 will use CUDA device of pe 49
Info: NAMD 2.12 for Linux-POWER-pami-smp-CUDA-memopt
Warning: 
Warning:        ***  EXPERIMENTAL MEMORY OPTIMIZED VERSION  ***
Warning: 
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 60800 for pami-linux-ppc64le-smp
Info: Built Mon Apr 30 12:04:11 EDT 2018 by acun1 on login4
Info: 1 NAMD  2.12  Linux-POWER-pami-smp-CUDA-memopt  1680    a01n02  acun1
Info: Running on 1680 processors, 240 nodes, 40 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 2.14768 s
CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue
Pe 49 physical rank 7 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:5:0
Pe 60 physical rank 18 will use CUDA device of pe 56
Pe 58 physical rank 16 will use CUDA device of pe 56
Pe 59 physical rank 17 will use CUDA device of pe 56
Pe 62 physical rank 20 will use CUDA device of pe 56
Pe 61 physical rank 19 will use CUDA device of pe 56
Pe 57 physical rank 15 will use CUDA device of pe 56
Pe 56 sharing CUDA device 0
Pe 56 physical rank 14 binding to CUDA device 0 on a01n03: 'Tesla V100-SXM2-16GB'  Mem: 15360MB  Rev: 7.0  PCI: 4:6:0
Info: 888.875 MB of memory in use based on /proc/self/stat
Info: Configuration file is /ccs/home/acun1/NAMD/stmv_20m/20stmv.namd
Info: Changed directory to /ccs/home/acun1/NAMD/stmv_20m
TCL: Suspending until startup complete.
Info: SIMULATION PARAMETERS:
Info: TIMESTEP               1
Info: NUMBER OF STEPS        1000
Info: STEPS PER CYCLE        20
Info: PERIODIC CELL BASIS 1  1084.16 0 0
Info: PERIODIC CELL BASIS 2  0 433.664 0
Info: PERIODIC CELL BASIS 3  0 0 433.664
Info: PERIODIC CELL CENTER   0 0 0
Info: LOAD BALANCER  Hybrid
Info: LOAD BALANCING STRATEGY  New Load Balancers -- DEFAULT
Info: LDB PERIOD             4000 steps
Info: FIRST LDB TIMESTEP     100
Info: HYBRIDLB GROUP SIZE     420
Info: LAST LDB TIMESTEP     -1
Info: LDB BACKGROUND SCALING 1
Info: HOM BACKGROUND SCALING 1
Info: PME BACKGROUND SCALING 1
Info: REMOVING LOAD FROM NODE 0
Info: REMOVING LOAD FROM NODE 1
Info: REMOVING PATCHES FROM PROCESSOR 0
Info: REMOVING PATCHES FROM PROCESSOR 1
Info: MAX SELF PARTITIONS    1
Info: MAX PAIR PARTITIONS    1
Info: SELF PARTITION ATOMS   154
Info: SELF2 PARTITION ATOMS   154
Info: PAIR PARTITION ATOMS   318
Info: PAIR2 PARTITION ATOMS  637
Info: MIN ATOMS PER PATCH    40
Info: INITIAL TEMPERATURE    298
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: NO DCD TRAJECTORY OUTPUT
Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT
Info: NO VELOCITY DCD OUTPUT
Info: NO FORCE DCD OUTPUT
Info: OUTPUT FILENAME        /gpfs/alpinetds/csc190/scratch/acun1/20stmv-output
Info: BINARY OUTPUT FILES WILL BE USED
Info: NO RESTART FILE
Info: SWITCHING ACTIVE
Info: SWITCHING ON           10
Info: SWITCHING OFF          12
Info: PAIRLIST DISTANCE      13.5
Info: PAIRLIST SHRINK RATE   0.01
Info: PAIRLIST GROW RATE     0.01
Info: PAIRLIST TRIGGER       0.3
Info: PAIRLISTS PER CYCLE    2
Info: REQUIRING 128 PROCESSORS FOR PAIRLISTS
Info: PAIRLISTS ENABLED
Info: MARGIN                 0.48
Info: HYDROGEN GROUP CUTOFF  2.5
Info: PATCH DIMENSION        16.48
Info: ENERGY OUTPUT STEPS    100
Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL
Info: TIMING OUTPUT STEPS    100
Info: LANGEVIN DYNAMICS ACTIVE
Info: LANGEVIN TEMPERATURE   298
Info: LANGEVIN USING BBK INTEGRATOR
Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS
Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS
Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE
Info:        TARGET PRESSURE IS 1.01325 BAR
Info:     OSCILLATION PERIOD IS 200 FS
Info:             DECAY TIME IS 100 FS
Info:     PISTON TEMPERATURE IS 298 K
Info:       PRESSURE CONTROL IS GROUP-BASED
Info:    INITIAL STRAIN RATE IS 0 0 0
Info:       CELL FLUCTUATION IS ISOTROPIC
Info: PARTICLE MESH EWALD (PME) ACTIVE
Info: PME TOLERANCE               1e-06
Info: PME EWALD COEFFICIENT       0.257952
Info: PME INTERPOLATION ORDER     8
Info: PME GRID DIMENSIONS         540 216 216
Info: PME MAXIMUM GRID SPACING    2.1
Info: PME RECIPROCAL SUM OFFLOADED TO GPU
Info: FULL ELECTROSTATIC EVALUATION FREQUENCY      4
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: NONBONDED FORCES EVALUATED EVERY 2 STEPS
Info: RANDOM NUMBER SEED     3141
Info: USE HYDROGEN BONDS?    NO
Info: STRUCTURE FILE         5x2x2stmv.js.inter
Info: PARAMETER file: CHARMM format! 
Info: PARAMETERS             par_all27_prot_na.inp
Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
Info: BINARY COORDINATES     5x2x2stmv.coor
Info: SUMMARY OF PARAMETERS:
Info: 250 BONDS
Info: 622 ANGLES
Info: 1049 DIHEDRAL
Info: 73 IMPROPER
Info: 0 CROSSTERM
Info: 130 VDW
Info: 0 VDW_PAIRS
Info: 0 NBTHOLE_PAIRS
Info: TIME FOR READING PSF FILE: 0.0110399
Info: 
Info: Entering startup at 2.24682 s, 890.625 MB of memory in use
Info: Startup phase 0 took 0.00160048 s, 890.75 MB of memory in use
Warning: an empty exclusion signature with index 709!
Info: Startup phase 1 took 0.0139305 s, 890.812 MB of memory in use
Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625
Info: NONBONDED TABLE SIZE: 769 POINTS
Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 3.38813e-21 AT 11.7447
Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 6.92477e-14 AT 11.9138
Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 1.05879e-22 AT 11.9138
Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 5.61745e-16 AT 11.9138
Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556
Info: ABSOLUTE IMPRECISION IN SCOR TABLE ENERGY: 3.38813e-21 AT 11.7447
Info: RELATIVE IMPRECISION IN SCOR TABLE ENERGY: 4.24069e-16 AT 11.9138
Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 3.97047e-22 AT 11.9138
Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 3.45399e-15 AT 11.9138
Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556
Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.75473e-14 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.62223e-32 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 2.12237e-15 AT 11.9138
Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946
Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 4.1359e-25 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.87741e-26 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 5.97409e-16 AT 11.9138
Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946
Info: Running with 50 input processors.
Info: Running with 50 output processors (50 of them will output simultaneously).
Info: INPUT PROC LOCATIONS: 14 56 70 98 154 182 238 266 280 322 ... 1666
Info: OUTPUT PROC LOCATIONS: 28 42 84 112 126 168 196 210 252 294 ... 1638
Info: Startup phase 2 took 0.0091026 s, 891.688 MB of memory in use
Info: Startup phase 3 took 0.0657482 s, 892.812 MB of memory in use
Info: PATCH GRID IS 65 (PERIODIC) BY 26 (PERIODIC) BY 26 (PERIODIC)
Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY
Info: LOADED 36203920 TOTAL EXCLUSIONS
Info: REMOVING COM VELOCITY -0.00445279 -0.0151658 0.00708915
Info: Startup phase 4 took 2.29003 s, 1096.12 MB of memory in use
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 21332560 ATOMS
Info: 15399120 BONDS
Info: 12117440 ANGLES
Info: 9017500 DIHEDRALS
Info: 491560 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 19548320 RIGID BONDS
Info: 44449360 DEGREES OF FREEDOM
Info: 7781340 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 7781340 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 1.33975e+08 amu
Info: TOTAL CHARGE = 0.00336207 e
Info: MASS DENSITY = 1.09115 g/cm^3
Info: ATOM DENSITY = 0.104627 atoms/A^3
Info: *****************************
Info: LARGEST PATCH (10274) HAS 541 ATOMS
Info: Startup phase 5 took 0.0635831 s, 1096.75 MB of memory in use
Info: TORUS A SIZE 40 USING 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
Info: TORUS B SIZE 1 USING 0
Info: TORUS C SIZE 1 USING 0
Info: TORUS MINIMAL MESH SIZE IS 40 BY 1 BY 1
Info: Placed 100% of base nodes on same physical node as patch
Info: Startup phase 6 took 0.210608 s, 1202.38 MB of memory in use
Info: PME using 12 x 12 x 11 pencil grid for FFT and reciprocal sum.
Info: PME Z PENCIL LOCATIONS: 1 10 24 38 52 59 66 80 94 108 ...
Info: PME Y PENCIL LOCATIONS: 3 17 31 45 68 73 87 101 110 115 ...
Info: PME X PENCIL LOCATIONS: 12 19 26 40 54 61 82 96 103 124 ...
Info: Startup phase 7 took 2.08093 s, 1205.5 MB of memory in use
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA force table with 4096 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Updated CUDA LJ table with 130 x 130 elements.
Info: Startup phase 8 took 0.0124939 s, 1208.94 MB of memory in use
Info: Startup phase 9 took 0.207382 s, 1209 MB of memory in use
Info: Startup phase 10 took 0.141917 s, 1224.88 MB of memory in use
Info: Startup phase 11 took 0.00222824 s, 1224.88 MB of memory in use
LDB: Hybrid LB being created...
HybridBaseLB: ThreeLevelTree is created.
Info: Startup phase 12 took 0.0107652 s, 1224.88 MB of memory in use
Info: CREATING 936168 COMPUTE OBJECTS
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Found 333 unique exclusion lists needing 1076 bytes
Info: Startup phase 13 took 0.0598715 s, 1260.69 MB of memory in use
Info: Building spanning tree ... send: 1 recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
Info: Startup phase 14 took 0.000838557 s, 1260.69 MB of memory in use
Info: Startup phase 15 took 5.78223e-05 s, 1260.75 MB of memory in use
Info: Finished startup at 7.4179 s, 1260.75 MB of memory in use

ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG

ENERGY:       0    754741.3868   2114816.5493   1639005.7811     99729.7591      -82695403.0710   7511796.0004         0.0000         0.0000  13155591.1453      -57419722.4490       297.8758 -70575313.5943 -57390332.6694       297.8758         -17649.9768      2333.4337 203891970.2616    -17649.9768      2333.4337

LDB: ============= START OF LOAD BALANCING ============== 12.0519
LDB: ============== END OF LOAD BALANCING =============== 12.0524
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 12.0619
LDB: ============= START OF LOAD BALANCING ============== 15.8921
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.931771
LDB: Average compute 0.000000 is 0.0% of average load 0.931771
LDB: ============== END OF LOAD BALANCING =============== 15.9085
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 16.2415
Info: Initial time: 1680 CPUs 0.0625997 s/step 0.724534 days/ns 2729.12 MB memory
TIMING: 100  CPU: 9.02938, 0.0662005/step  Wall: 9.02938, 0.0662005/step, 0.0165501 hours remaining, 2730.750000 MB of memory in use.
ENERGY:     100    765797.6715   2114046.7028   1639854.7611     99751.7439      -80462191.8918   5723177.5132         0.0000         0.0000  12804270.9298      -57315292.5695       289.9210 -70119563.4993 -57285388.3942       291.2176         -19458.4470      -364.4166 207839354.5569        81.4540        73.5839

LDB: ============= START OF LOAD BALANCING ============== 17.0112
LDB: ============== END OF LOAD BALANCING =============== 17.0117
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 17.0303
LDB: ============= START OF LOAD BALANCING ============== 19.3917
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.724025
LDB: Average compute 0.000000 is 0.0% of average load 0.724025
LDB: TIME 19.4089 LOAD: AVG 0.724038 MAX 1.32017  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 None MEM: 2738.94 MB
LDB: Reverting to original mapping on 1 balancers
LDB: TIME 19.4092 LOAD: AVG 0.724038 MAX 1.32017  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 TorusLB MEM: 2741.19 MB
LDB: ============== END OF LOAD BALANCING =============== 19.4162
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 19.5855
Info: Initial time: 1680 CPUs 0.0310442 s/step 0.359308 days/ns 2741.19 MB memory
TIMING: 200  CPU: 12.347, 0.0331767/step  Wall: 12.347, 0.0331767/step, 0.00737259 hours remaining, 2743.125000 MB of memory in use.
ENERGY:     200    767105.4714   2111090.8198   1636637.3036    100902.2980      -80579110.8281   5937021.1078         0.0000         0.0000  12829096.3245      -57197257.5031       290.4831 -70026353.8276 -57168700.9610       290.9537         -19133.8943        47.4622 207100116.4831       -51.7728       -49.5617

LDB: ============= START OF LOAD BALANCING ============== 21.9749
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.870061
LDB: Average compute 0.000000 is 0.0% of average load 0.870061
LDB: TIME 21.992 LOAD: AVG 0.870056 MAX 1.4354  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 None MEM: 2743.12 MB
LDB: Reverting to original mapping on 1 balancers
LDB: TIME 21.9926 LOAD: AVG 0.870056 MAX 1.4354  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 RefineTorusLB MEM: 2743.38 MB
LDB: ============== END OF LOAD BALANCING =============== 22.012
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 22.1815
Info: Initial time: 1680 CPUs 0.0235317 s/step 0.272357 days/ns 2743.38 MB memory
TIMING: 300  CPU: 14.9074, 0.0256031/step  Wall: 14.9074, 0.0256031/step, 0.00497838 hours remaining, 2744.687500 MB of memory in use.
ENERGY:     300    767506.0560   2111548.4965   1636917.8200    100771.3144      -80455597.1927   5867934.8662         0.0000         0.0000  12867566.4106      -57103352.2290       291.3542 -69970918.6396 -57074765.7082       291.7709         -19162.6283        -1.1335 206988802.8164        18.2978        18.6768

LDB: ============= START OF LOAD BALANCING ============== 24.3125
LDB: Largest compute -1 load 0.000000 is 0.0% of average load 0.841021
LDB: Average compute 0.000000 is 0.0% of average load 0.841021
LDB: TIME 24.3293 LOAD: AVG 0.841026 MAX 1.402  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 None MEM: 2744.69 MB
LDB: Reverting to original mapping on 2 balancers
LDB: TIME 24.3299 LOAD: AVG 0.841026 MAX 1.402  PROXIES: TOTAL 93734 MAXPE 68 MAXPATCH 7 RefineTorusLB MEM: 2744.81 MB
LDB: ============== END OF LOAD BALANCING =============== 24.3366
Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4
Info: useSync: 0 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 24.5084
Info: Benchmark time: 1680 CPUs 0.0211526 s/step 0.244822 days/ns 2744.81 MB memory
TIMING: 400  CPU: 17.2189, 0.0231156/step  Wall: 17.2189, 0.0231156/step, 0.0038526 hours remaining, 2745.750000 MB of memory in use.
ENERGY:     400    762449.2894   2108898.0721   1637429.2246    100896.3105      -80364124.6365   5850835.7360         0.0000         0.0000  12885440.6778      -57018175.3261       291.7589 -69903616.0039 -56989614.0417       292.2211         -19109.5142        27.6933 206967715.3635        -4.2311        -4.3989

Info: Benchmark time: 1680 CPUs 0.018253 s/step 0.211262 days/ns 2745.75 MB memory
TIMING: 500  CPU: 19.0444, 0.0182546/step  Wall: 19.0444, 0.0182546/step, 0.00253536 hours remaining, 2745.750000 MB of memory in use.
ENERGY:     500    765671.0930   2105580.9839   1637560.5744    100744.7223      -80283444.3872   5827472.1880         0.0000         0.0000  12901241.8437      -56945172.9819       292.1167 -69846414.8256 -56916819.7705       292.6619         -19116.6294        -3.9015 206957378.9412         1.1153         0.8598

Info: Benchmark time: 1680 CPUs 0.0195277 s/step 0.226015 days/ns 2745.75 MB memory
TIMING: 600  CPU: 20.9973, 0.0195297/step  Wall: 20.9973, 0.0195297/step, 0.00216997 hours remaining, 2745.812500 MB of memory in use.
ENERGY:     600    765644.1955   2109257.3195   1636455.6301    101097.9147      -80216780.3846   5805176.2904         0.0000         0.0000  12918952.7765      -56880196.2578       292.5177 -69799149.0343 -56851600.3812       293.0381         -19079.9019        11.9961 206961949.1965         2.5652         2.3156

Info: Benchmark time: 1680 CPUs 0.0170095 s/step 0.196869 days/ns 2745.81 MB memory
TIMING: 700  CPU: 22.6984, 0.017011/step  Wall: 22.6984, 0.017011/step, 0.00141758 hours remaining, 2745.812500 MB of memory in use.
ENERGY:     700    762765.0026   2111565.5766   1637359.0566    100939.6285      -80146572.5717   5779165.5098         0.0000         0.0000  12938152.2475      -56816625.5501       292.9524 -69754777.7975 -56788045.7607       293.4770         -19069.8590        -0.5235 206997403.0668         2.4228         2.1951

Info: Benchmark time: 1680 CPUs 0.0163508 s/step 0.189245 days/ns 2745.81 MB memory
TIMING: 800  CPU: 24.3337, 0.0163526/step  Wall: 24.3337, 0.0163526/step, 0.000908478 hours remaining, 2745.812500 MB of memory in use.
ENERGY:     800    764492.4585   2109891.0291   1637288.0146    100842.5401      -80098132.5716   5771013.6657         0.0000         0.0000  12953059.6913      -56761545.1724       293.2900 -69714604.8637 -56732973.6157       293.8446         -19045.3360        11.1287 206967030.9471        -1.1740        -1.3577

Info: Benchmark time: 1680 CPUs 0.0169488 s/step 0.196166 days/ns 2749.94 MB memory
TIMING: 900  CPU: 26.0289, 0.0169517/step  Wall: 26.0289, 0.0169517/step, 0.000470879 hours remaining, 2749.937500 MB of memory in use.
ENERGY:     900    764602.8433   2107523.3925   1637135.8377    101028.7726      -80033488.1181   5745037.2140         0.0000         0.0000  12964563.3071      -56713596.7509       293.5505 -69678160.0580 -56684990.1255       294.1386         -19030.3468         6.5583 206981023.6489         2.7112         2.4865

TIMING: 1000  CPU: 27.5879, 0.01559/step  Wall: 27.5879, 0.01559/step, 0 hours remaining, 2754.062500 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG

ENERGY:    1000    764401.0043   2110673.0862   1637995.2945    101023.0566      -79987818.1758   5734243.0501         0.0000         0.0000  12972087.4564      -56667395.2277       293.7208 -69639482.6842 -56638832.1116       294.4377         -19025.3646        -5.9132 207001877.0656        -0.2084        -0.4411

WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000
WRITING COORDINATES TO OUTPUT FILE AT STEP 1000
WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000
The last position output (seq=-2) takes 4.021 seconds(file I/O: 4.021 secs), 2766.438 MB of memory in use
The last velocity output (seq=-2) takes 5.555 seconds(file I/O: 1.730 secs), 2766.438 MB of memory in use
====================================================

WallClock: 40.887714  CPUTime: 40.887714  Memory: 2766.437500 MB
End of program

------------------------------------------------------------
Sender: LSF System <lsfadmin@batch5>
Subject: Job 82553: <Not_Specified> in cluster <summit> Done

Job <Not_Specified> was submitted from host <login5> by user <acun1> in cluster <summit> at Mon Apr 30 14:05:51 2018
Job was executed on host(s) <1*batch5>, in queue <batch>, as user <acun1> in cluster <summit> at Mon Apr 30 14:06:02 2018
                            <42*a01n02>
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</ccs/home/acun1> was used as the home directory.
</ccs/home/acun1/scripts> was used as the working directory.
Started at Mon Apr 30 14:06:02 2018
Terminated at Mon Apr 30 14:09:25 2018
Results reported at Mon Apr 30 14:09:25 2018

The output (if any) is above this job summary.



PS:

Read file <test.err.82553> for stderr output of this job.