mpirun_ssh -np 8 -hostfile ~/hostfile.2p ./factor_ix/bench.fix.out A V E R A G E S O V E R 500 S T E P S NSTEP = 500 TIME(PS) = 2543.425 TEMP(K) = 298.64 PRESS = 0.0 Etot = -234218.5172 EKtot = 54841.5023 EPtot = -289060.0195 BOND = 1114.6297 ANGLE = 2933.9230 DIHED = 2256.8889 1-4 NB = 1315.3209 1-4 EEL = 15089.2926 VDWAALS = 36600.0023 EELEC = -348370.0770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3912E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500 TIME(PS) = 2543.425 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.4380 EKtot = 119.2130 EPtot = 119.6702 BOND = 26.8406 ANGLE = 34.1021 DIHED = 26.6696 1-4 NB = 14.7528 1-4 EEL = 40.1319 VDWAALS = 172.0432 EELEC = 203.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0819 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.06 ( 0.02% of Total) | Build the list 12.87 (91.86% of List ) | Other 1.14 ( 8.14% of List ) | List time 14.01 ( 9.12% of Nonbo) | Short_ene time 82.50 (92.96% of Direc) | Other 6.25 ( 7.04% of Direc) | Direct Ewald time 88.75 (63.53% of Ewald) | Adjust Ewald time 0.70 ( 0.50% of Ewald) | Fill Bspline coeffs 2.87 ( 8.71% of Recip) | Fill charge grid 4.64 (14.10% of Recip) | Scalar sum 3.21 ( 9.77% of Recip) | Grad sum 6.84 (20.79% of Recip) | FFT communication ti 5.39 (37.29% of FFT t) | Other 9.06 (62.71% of FFT t) | FFT time 14.45 (43.94% of Recip) | Other 0.88 ( 2.68% of Recip) | Recip Ewald time 32.89 (23.55% of Ewald) | Force Adjust 15.26 (10.93% of Ewald) | Virial junk 1.49 ( 1.07% of Ewald) | Start sycnronization 0.58 ( 0.42% of Ewald) | Ewald time 139.68 (90.88% of Nonbo) | Nonbond force 153.70 (96.66% of Force) | Bond/Angle/Dihedral 0.59 ( 0.37% of Force) | FRC Collect time 3.90 ( 2.45% of Force) | Other 0.81 ( 0.51% of Force) | Force time 159.00 (96.43% of Runmd) | Shake time 1.28 ( 0.78% of Runmd) | Verlet update time 1.29 ( 0.78% of Runmd) | CRD distribute time 3.31 ( 2.01% of Runmd) | Other 0.01 ( 0.01% of Runmd) | Runmd Time 164.89 (73.21% of Total) | Other 60.29 (26.77% of Total) | Total time 225.24 (100.0% of ALL ) | Highest rstack allocated: 852090 | Highest istack allocated: 19696 | Job began at 09:10:06.099 on 08/31/2005 | Setup done at 09:11:06.553 on 08/31/2005 | Run done at 09:13:52.485 on 08/31/2005 | wallclock() was called 25100 times ./gb_alp/bench.gb_alp.out A V E R A G E S O V E R 125 S T E P S NSTEP = 500 TIME(PS) = 2128.500 TEMP(K) = 303.15 PRESS = 0.0 Etot = -269.2604 EKtot = 2484.9427 EPtot = -2754.2032 BOND = 974.9633 ANGLE = 1332.9983 DIHED = 2026.6349 1-4 NB = 604.4016 1-4 EEL = 7725.3815 VDWAALS = -1432.8078 EELEC = -13150.3395 EGB = -877.4075 RESTRAINT = 0.0000 ESURF= 41.9721 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500 TIME(PS) = 2128.500 TEMP(K) = 3.38 PRESS = 0.0 Etot = 11.5333 EKtot = 27.7000 EPtot = 29.1132 BOND = 23.3216 ANGLE = 22.2201 DIHED = 11.1890 1-4 NB = 10.3774 1-4 EEL = 22.8893 VDWAALS = 12.0512 EELEC = 303.9254 EGB = 299.6343 RESTRAINT = 0.0000 ESURF= 0.4132 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Calc gb radii 9.50 (36.05% of Gen B) | Communicate gb radii 2.38 ( 9.02% of Gen B) | Calc gb diag 4.91 (18.64% of Gen B) | Calc gb off-diag 7.57 (28.71% of Gen B) | Surface area energy 1.99 ( 7.56% of Gen B) | Other 0.00 ( 0.02% of Gen B) | Gen Born time 26.36 (100.0% of Nonbo) | Nonbond force 26.36 (91.70% of Force) | Bond/Angle/Dihedral 0.34 ( 1.20% of Force) | FRC Collect time 0.16 ( 0.57% of Force) | Other 1.88 ( 6.53% of Force) | Force time 28.75 (94.93% of Runmd) | Verlet update time 1.40 ( 4.62% of Runmd) | CRD distribute time 0.13 ( 0.44% of Runmd) | Other 0.00 ( 0.01% of Runmd) | Runmd Time 30.28 (99.58% of Total) | Other 0.13 ( 0.42% of Total) | Total time 30.41 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 09:13:53.205 on 08/31/2005 | Setup done at 09:13:53.335 on 08/31/2005 | Run done at 09:14:23.645 on 08/31/2005 | wallclock() was called 13260 times ./gb_cox2/bench.cox2.out A V E R A G E S O V E R 24 S T E P S NSTEP = 96 TIME(PS) = 350.596 TEMP(K) = 297.19 PRESS = 0.0 Etot = -14332.9139 EKtot = 13358.3626 EPtot = -27691.2765 BOND = 3525.5424 ANGLE = 9266.6457 DIHED = 10955.8884 1-4 NB = 4132.8321 1-4 EEL = 46800.6687 VDWAALS = -9916.6594 EELEC = -79953.1434 EGB = -12507.2801 RESTRAINT = 4.2291 EAMBER (non-restraint) = -27695.5056 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.800 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 96 TIME(PS) = 350.596 TEMP(K) = 1.66 PRESS = 0.0 Etot = 2.6272 EKtot = 74.8093 EPtot = 75.7971 BOND = 45.8077 ANGLE = 57.1590 DIHED = 35.1821 1-4 NB = 13.8212 1-4 EEL = 24.3671 VDWAALS = 22.2345 EELEC = 712.9937 EGB = 706.4284 RESTRAINT = 1.3539 EAMBER (non-restraint) = 74.4432 ------------------------------------------------------------------------------ NMR restraints on final step: -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.01 ( 0.01% of Total) | Calc gb radii 21.90 (37.05% of Gen B) | Communicate gb radii 5.23 ( 8.85% of Gen B) | Calc gb diag 10.32 (17.47% of Gen B) | Calc gb off-diag 21.65 (36.63% of Gen B) | Other 0.01 ( 0.01% of Gen B) | Gen Born time 59.10 (100.0% of Nonbo) | Nonbond force 59.10 (92.19% of Force) | Bond/Angle/Dihedral 0.41 ( 0.64% of Force) | FRC Collect time 0.16 ( 0.25% of Force) | Other 4.44 ( 6.93% of Force) | Force time 64.11 (99.59% of Runmd) | Shake time 0.05 ( 0.08% of Runmd) | Verlet update time 0.08 ( 0.12% of Runmd) | CRD distribute time 0.14 ( 0.21% of Runmd) | Runmd Time 64.38 (99.27% of Total) | Other 0.47 ( 0.72% of Total) | Total time 64.85 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 09:14:24.328 on 08/31/2005 | Setup done at 09:14:24.807 on 08/31/2005 | Run done at 09:15:29.419 on 08/31/2005 | wallclock() was called 2698 times ./gb_mb/bench.gb_mb.out A V E R A G E S O V E R 25 S T E P S NSTEP = 100 TIME(PS) = 1.600 TEMP(K) = 301.23 PRESS = 0.0 Etot = -1415.4757 EKtot = 1854.1614 EPtot = -3269.6371 BOND = 438.9248 ANGLE = 1456.1016 DIHED = 805.2731 1-4 NB = 530.2762 1-4 EEL = 7878.8259 VDWAALS = -1161.4661 EELEC = -5581.7653 EGB = -7635.8073 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100 TIME(PS) = 1.600 TEMP(K) = 4.50 PRESS = 0.0 Etot = 0.4768 EKtot = 27.6868 EPtot = 28.0683 BOND = 13.4617 ANGLE = 29.2401 DIHED = 14.3157 1-4 NB = 9.1478 1-4 EEL = 13.8438 VDWAALS = 5.4367 EELEC = 132.1439 EGB = 125.8787 RESTRAINT = 0.0000 |E(PBS) = 0.2141 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.00 ( 0.01% of Total) | Calc gb radii 2.63 (42.60% of Gen B) | Communicate gb radii 0.70 (11.30% of Gen B) | Calc gb diag 1.19 (19.30% of Gen B) | Calc gb off-diag 1.65 (26.79% of Gen B) | Other 0.00 ( 0.01% of Gen B) | Gen Born time 6.17 (100.0% of Nonbo) | Nonbond force 6.17 (93.58% of Force) | Bond/Angle/Dihedral 0.06 ( 0.86% of Force) | FRC Collect time 0.03 ( 0.47% of Force) | Other 0.34 ( 5.09% of Force) | Force time 6.59 (99.31% of Runmd) | Shake time 0.01 ( 0.13% of Runmd) | Verlet update time 0.01 ( 0.16% of Runmd) | CRD distribute time 0.03 ( 0.38% of Runmd) | Other 0.00 ( 0.01% of Runmd) | Runmd Time 6.64 (98.78% of Total) | Other 0.08 ( 1.21% of Total) | Total time 6.72 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 | Job began at 09:15:30.004 on 08/31/2005 | Setup done at 09:15:30.088 on 08/31/2005 | Run done at 09:15:36.750 on 08/31/2005 | wallclock() was called 2810 times ./hb/bench.hb.out A V E R A G E S O V E R 250 S T E P S NSTEP = 500 TIME(PS) = 77.500 TEMP(K) = 298.78 PRESS = 0.0 Etot = -97461.1101 EKtot = 27623.6688 EPtot = -125084.7788 BOND = 1621.5866 ANGLE = 4836.6878 DIHED = 5366.2959 1-4 NB = 2108.8457 1-4 EEL = 29291.5122 VDWAALS = 10569.8806 EELEC = -179060.9875 EHBOND = 0.0000 RESTRAINT = 181.3999 EAMBER (non-restraint) = -125266.1787 Ewald error estimate: 0.3249E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500 TIME(PS) = 77.500 TEMP(K) = 1.17 PRESS = 0.0 Etot = 1.0884 EKtot = 107.9444 EPtot = 108.1601 BOND = 28.9441 ANGLE = 37.6917 DIHED = 23.3527 1-4 NB = 15.8873 1-4 EEL = 35.3135 VDWAALS = 126.1162 EELEC = 172.7068 EHBOND = 0.0000 RESTRAINT = 61.3556 EAMBER (non-restraint) = 46.8045 |E(PBS) = 0.9037 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.01 ( 0.02% of Total) | Build the list 4.31 (87.13% of List ) | Other 0.64 (12.87% of List ) | List time 4.94 ( 7.69% of Nonbo) | Short_ene time 37.61 (93.48% of Direc) | Other 2.62 ( 6.52% of Direc) | Direct Ewald time 40.23 (67.81% of Ewald) | Adjust Ewald time 0.52 ( 0.87% of Ewald) | Fill Bspline coeffs 0.57 ( 5.56% of Recip) | Fill charge grid 0.82 ( 7.99% of Recip) | Scalar sum 1.97 (19.29% of Recip) | Grad sum 1.16 (11.31% of Recip) | FFT communication ti 1.90 (36.53% of FFT t) | Other 3.29 (63.47% of FFT t) | FFT time 5.19 (50.72% of Recip) | Other 0.52 ( 5.13% of Recip) | Recip Ewald time 10.23 (17.25% of Ewald) | Force Adjust 7.50 (12.64% of Ewald) | Virial junk 0.68 ( 1.14% of Ewald) | Start sycnronization 0.16 ( 0.27% of Ewald) | Other 0.01 ( 0.01% of Ewald) | Ewald time 59.33 (92.31% of Nonbo) | Nonbond force 64.27 (94.96% of Force) | Bond/Angle/Dihedral 0.93 ( 1.37% of Force) | FRC Collect time 1.91 ( 2.82% of Force) | Other 0.58 ( 0.85% of Force) | Force time 67.68 (96.02% of Runmd) | Shake time 0.52 ( 0.74% of Runmd) | Verlet update time 0.60 ( 0.86% of Runmd) | CRD distribute time 1.67 ( 2.37% of Runmd) | Other 0.01 ( 0.01% of Runmd) | Runmd Time 70.48 (98.59% of Total) | Other 0.99 ( 1.39% of Total) | Total time 71.49 (100.0% of ALL ) | Highest rstack allocated: 497160 | Highest istack allocated: 9832 | Job began at 09:15:37.301 on 08/31/2005 | Setup done at 09:15:38.310 on 08/31/2005 | Run done at 09:16:49.360 on 08/31/2005 | wallclock() was called 20818 times ./jac/bench.jac.out A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000 TIME(PS) = 7.000 TEMP(K) = 295.86 PRESS = 0.0 Etot = -58173.3205 EKtot = 14222.1981 EPtot = -72395.5186 BOND = 422.5720 ANGLE = 1166.0210 DIHED = 976.6690 1-4 NB = 545.5258 1-4 EEL = 6586.2408 VDWAALS = 8366.0271 EELEC = -90458.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9186E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000 TIME(PS) = 7.000 TEMP(K) = 1.59 PRESS = 0.0 Etot = 0.5830 EKtot = 76.2728 EPtot = 76.5418 BOND = 17.2023 ANGLE = 24.2996 DIHED = 10.8246 1-4 NB = 11.0926 1-4 EEL = 30.5865 VDWAALS = 105.8489 EELEC = 154.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 0.5832 Ewald error estimate: 0.5957E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.01 ( 0.01% of Total) | Build the list 4.81 (86.35% of List ) | Other 0.76 (13.65% of List ) | List time 5.57 ( 6.48% of Nonbo) | Short_ene time 53.21 (95.01% of Direc) | Other 2.79 ( 4.99% of Direc) | Direct Ewald time 56.00 (69.68% of Ewald) | Adjust Ewald time 0.43 ( 0.54% of Ewald) | Fill Bspline coeffs 1.19 ( 9.74% of Recip) | Fill charge grid 1.37 (11.23% of Recip) | Scalar sum 1.54 (12.63% of Recip) | Grad sum 1.85 (15.15% of Recip) | FFT communication ti 2.50 (43.10% of FFT t) | Other 3.31 (56.90% of FFT t) | FFT time 5.81 (47.51% of Recip) | Other 0.46 ( 3.74% of Recip) | Recip Ewald time 12.23 (15.22% of Ewald) | Force Adjust 10.68 (13.29% of Ewald) | Virial junk 0.84 ( 1.04% of Ewald) | Start sycnronization 0.17 ( 0.22% of Ewald) | Other 0.01 ( 0.01% of Ewald) | Ewald time 80.36 (93.52% of Nonbo) | Nonbond force 85.93 (96.79% of Force) | Bond/Angle/Dihedral 0.52 ( 0.59% of Force) | FRC Collect time 2.02 ( 2.28% of Force) | Other 0.30 ( 0.34% of Force) | Force time 88.78 (96.94% of Runmd) | Shake time 0.54 ( 0.59% of Runmd) | Verlet update time 0.53 ( 0.57% of Runmd) | CRD distribute time 1.73 ( 1.89% of Runmd) | Other 0.01 ( 0.01% of Runmd) | Runmd Time 91.59 (99.51% of Total) | Other 0.44 ( 0.48% of Total) | Total time 92.04 (100.0% of ALL ) | Highest rstack allocated: 229304 | Highest istack allocated: 5398 | Job began at 09:17:14.861 on 08/31/2005 | Setup done at 09:17:15.309 on 08/31/2005 | Run done at 09:18:47.181 on 08/31/2005 | wallclock() was called 50122 times ./rt/bench.rt.out A V E R A G E S O V E R 250 S T E P S NSTEP = 500 TIME(PS) = 32.040 TEMP(K) = 300.16 PRESS = 0.0 Etot = -346511.3446 EKtot = 86865.7071 EPtot = -433377.0517 BOND = 3390.0980 ANGLE = 9062.9362 DIHED = 7136.0179 1-4 NB = 3984.8774 1-4 EEL = 43709.4423 VDWAALS = 47377.6993 EELEC = -548038.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500 TIME(PS) = 32.040 TEMP(K) = 0.59 PRESS = 0.0 Etot = 4.7999 EKtot = 171.7153 EPtot = 173.6973 BOND = 47.6417 ANGLE = 62.4606 DIHED = 34.0431 1-4 NB = 30.6088 1-4 EEL = 70.9761 VDWAALS = 255.6417 EELEC = 308.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 2.2930 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.05 ( 0.02% of Total) | Build the list 24.35 (93.65% of List ) | Other 1.65 ( 6.35% of List ) | List time 26.00 (12.41% of Nonbo) | Short_ene time 123.98 (93.87% of Direc) | Other 8.09 ( 6.13% of Direc) | Direct Ewald time 132.07 (71.97% of Ewald) | Adjust Ewald time 1.31 ( 0.72% of Ewald) | Fill Bspline coeffs 1.77 ( 7.64% of Recip) | Fill charge grid 3.28 (14.18% of Recip) | Scalar sum 2.39 (10.33% of Recip) | Grad sum 4.45 (19.23% of Recip) | FFT communication ti 3.93 (38.61% of FFT t) | Other 6.25 (61.39% of FFT t) | FFT time 10.18 (44.02% of Recip) | Other 1.06 ( 4.61% of Recip) | Recip Ewald time 23.12 (12.60% of Ewald) | Force Adjust 23.97 (13.06% of Ewald) | Virial junk 1.98 ( 1.08% of Ewald) | Start sycnronization 1.05 ( 0.57% of Ewald) | Ewald time 183.51 (87.59% of Nonbo) | Nonbond force 209.51 (95.74% of Force) | Bond/Angle/Dihedral 1.74 ( 0.79% of Force) | FRC Collect time 6.13 ( 2.80% of Force) | Other 1.46 ( 0.67% of Force) | Force time 218.83 (95.50% of Runmd) | Shake time 2.38 ( 1.04% of Runmd) | Verlet update time 2.69 ( 1.18% of Runmd) | CRD distribute time 5.22 ( 2.28% of Runmd) | Other 0.01 ( 0.01% of Runmd) | Runmd Time 229.14 (98.81% of Total) | Other 2.71 ( 1.17% of Total) | Total time 231.90 (100.0% of ALL ) | Highest rstack allocated: 1231512 | Highest istack allocated: 28230 | Job began at 09:18:47.778 on 08/31/2005 | Setup done at 09:18:50.539 on 08/31/2005 | Run done at 09:22:41.876 on 08/31/2005 | wallclock() was called 20882 times ./trx/bench.trx.out A V E R A G E S O V E R 100 S T E P S NSTEP = 100 TIME(PS) = 11625.100 TEMP(K) = 296.24 PRESS = 0.0 Etot = -34117.6969 EKtot = 8389.2443 EPtot = -42506.9412 BOND = 286.3579 ANGLE = 791.1263 DIHED = 1008.9145 1-4 NB = 383.7526 1-4 EEL = 6709.5603 VDWAALS = 4974.9212 EELEC = -56106.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 EPOLZ = -555.3656 E3BODY = 0.0000 Dipole convergence: rms = 0.879E-02 temperature = 0.18 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 100 TIME(PS) = 11625.100 TEMP(K) = 1.68 PRESS = 0.0 Etot = 0.2764 EKtot = 47.4544 EPtot = 47.6337 BOND = 14.6608 ANGLE = 15.8829 DIHED = 12.4388 1-4 NB = 2.5545 1-4 EEL = 20.1477 VDWAALS = 63.0984 EELEC = 52.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 0.1948 EPOLZ = 2.5300 E3BODY = 0.0000 Dipole convergence: rms = 0.121E-02 temperature = 0.02 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> | Read coords time 0.01 ( 0.12% of Total) | Build the list 0.30 (83.45% of List ) | Other 0.06 (16.55% of List ) | List time 0.36 ( 5.49% of Nonbo) | Short_ene time 3.58 (95.17% of Direc) | Other 0.18 ( 4.83% of Direc) | Direct Ewald time 3.76 (60.88% of Ewald) | Adjust Ewald time 0.04 ( 0.65% of Ewald) | Fill Bspline coeffs 0.09 ( 6.34% of Recip) | Fill charge grid 0.15 (10.15% of Recip) | Scalar sum 0.29 (19.72% of Recip) | Grad sum 0.33 (21.91% of Recip) | FFT communication ti 0.22 (44.03% of FFT t) | Other 0.28 (55.97% of FFT t) | FFT time 0.49 (33.03% of Recip) | Other 0.13 ( 8.85% of Recip) | Recip Ewald time 1.49 (24.12% of Ewald) | Force Adjust 0.52 ( 8.48% of Ewald) | Virial junk 0.18 ( 2.87% of Ewald) | Start sycnronization 0.02 ( 0.33% of Ewald) | dipole distribute ti 0.13 ( 2.12% of Ewald) | Other 0.03 ( 0.53% of Ewald) | Ewald time 6.18 (94.51% of Nonbo) | Nonbond force 6.54 (97.24% of Force) | Bond/Angle/Dihedral 0.04 ( 0.55% of Force) | FRC Collect time 0.13 ( 1.91% of Force) | Other 0.02 ( 0.30% of Force) | Force time 6.73 (96.37% of Runmd) | Shake time 0.03 ( 0.45% of Runmd) | Verlet update time 0.07 ( 1.02% of Runmd) | Dipole update time 0.03 ( 0.44% of Runmd) | CRD distribute time 0.12 ( 1.71% of Runmd) | Runmd Time 6.98 (95.51% of Total) | Other 0.32 ( 4.37% of Total) | Total time 7.31 (100.0% of ALL ) | Highest rstack allocated: 204766 | Highest istack allocated: 3444 | Job began at 09:22:42.608 on 08/31/2005 | Setup done at 09:22:42.963 on 08/31/2005 | Run done at 09:22:50.179 on 08/31/2005 | wallclock() was called 5822 times