------------------------------------------------------- Amber 11 SANDER 2010 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 11 | Run on 12/01/2011 at 15:14:31 [-O]verwriting output File Assignments: | MDIN: nvt.in | MDOUT: md_2.out | INPCRD: md_1.rst | PARM: CYP3A4_1TQN.prmtop | RESTRT: md_2.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: md_2.nc | MDINFO: mdinfo Here is the input file: &cntrl nmropt = 0, imin = 0, ntx = 5, irest = 1, ntrx = 1, ntxo = 1, ntpr = 5000, ntwx = 5000, ntwv = 0, ntwe = 0, ioutfm = 1, ntwr = 50000, ntf = 2, ntb = 1, igb = 0, cut = 8, nstlim = 25000000, nscm = 1000, iwrap = 1, t = 0.0, dt = 0.002, temp0 = 300.0, tautp=10, ig = -1, heat = 0.0, ntt = 1, ntc = 2, tol = 0.00001, ibelly=0, ntr=0, &end Note: ig = -1. Setting random seed based on wallclock time in microseconds. | INFO: The heat ctrl option is deprecated and ignored. |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 2.2 | | 08/16/2011 | | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | Duncan Poole (nVIDIA) | | CAUTION: The CUDA code is currently experimental. | You use it at your own risk. Be sure to | check ALL results carefully. | | Precision model in use: | [SPDP] - Hybrid Single/Double Precision (Default). | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 580 | CUDA Device Global Mem Size: 3071 MB | CUDA Device Num Multiprocessors: 16 | CUDA Device Core Freq: 1.54 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | MKL | CUDA | Largest sphere to fit in unit cell has radius = 41.159 | New format PARM file being parsed. | Version = 1.000 Date = 10/14/11 Time = 11:13:15 | Note: 1-4 EEL scale factors were NOT found in the topology file. | Using default value of 1.2. | Note: 1-4 VDW scale factors were NOT found in the topology file. | Using default value of 2.0. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 59416 NTYPES = 18 NBONH = 55593 MBONA = 3917 NTHETH = 8898 MTHETA = 5320 NPHIH = 16637 MPHIA = 13319 NHPARM = 0 NPARM = 0 NNB = 111881 NRES = 17708 NBONA = 3917 NTHETA = 5320 NPHIA = 13319 NUMBND = 57 NUMANG = 122 NPTRA = 55 NATYP = 34 NPHB = 1 IFBOX = 1 NMXRS = 85 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 18 18 18 | Direct force subcell size = 4.6881 4.5732 4.7377 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 5000, ntrx = 1, ntwr = 50000 iwrap = 1, ntwx = 5000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 25000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 300.00000, tempi = 0.00000, tautp = 10.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 5000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 84.385 Box Y = 82.318 Box Z = 85.279 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 96 NFFT2 = 84 NFFT3 = 96 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 5780.000 ps Number of triangulated 3-point waters found: 17234 Sum of charges from parm topology file = 0.00009982 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 1613477 | Integers 2065052 | Nonbonded Pairs Initial Allocation: 9923957 | GPU memory information: | KB of GPU memory in use: 364235 | KB of CPU memory in use: 50350 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.47 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.89 |--------------------------------------------------- check COM velocity, temp: 0.000033 0.00(Removed) check COM velocity, temp: 0.000040 0.00(Removed) check COM velocity, temp: 0.000019 0.00(Removed) check COM velocity, temp: 0.000022 0.00(Removed) check COM velocity, temp: 0.000020 0.00(Removed) NSTEP = 5000 TIME(PS) = 5790.000 TEMP(K) = 299.86 PRESS = 0.0 Etot = -142079.5580 EKtot = 36543.3438 EPtot = -178622.9017 BOND = 1495.6085 ANGLE = 3863.8653 DIHED = 5200.5615 1-4 NB = 1792.1844 1-4 EEL = 18043.1406 VDWAALS = 19793.9029 EELEC = -228812.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000016 0.00(Removed) check COM velocity, temp: 0.000010 0.00(Removed) check COM velocity, temp: 0.000025 0.00(Removed) check COM velocity, temp: 0.000015 0.00(Removed) NSTEP = 10000 TIME(PS) = 5800.000 TEMP(K) = 298.55 PRESS = 0.0 Etot = -142063.7786 EKtot = 36382.6641 EPtot = -178446.4427 BOND = 1503.7228 ANGLE = 3930.4418 DIHED = 5230.4301 1-4 NB = 1782.9916 1-4 EEL = 18027.0035 VDWAALS = 19707.9888 EELEC = -228629.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000008 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000011 0.00(Removed) check COM velocity, temp: 0.000023 0.00(Removed) NSTEP = 15000 TIME(PS) = 5810.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -142079.6249 EKtot = 36599.7578 EPtot = -178679.3827 BOND = 1394.7707 ANGLE = 3862.5366 DIHED = 5166.1675 1-4 NB = 1798.5944 1-4 EEL = 17976.2867 VDWAALS = 19900.4247 EELEC = -228778.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000020 0.00(Removed) check COM velocity, temp: 0.000044 0.00(Removed) check COM velocity, temp: 0.000021 0.00(Removed) check COM velocity, temp: 0.000019 0.00(Removed) check COM velocity, temp: 0.000025 0.00(Removed) NSTEP = 20000 TIME(PS) = 5820.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -142083.8269 EKtot = 36900.8008 EPtot = -178984.6277 BOND = 1424.0766 ANGLE = 3912.1878 DIHED = 5182.0539 1-4 NB = 1788.5934 1-4 EEL = 17980.9704 VDWAALS = 19544.8373 EELEC = -228817.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000021 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000021 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000032 0.00(Removed) NSTEP = 25000 TIME(PS) = 5830.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -142087.2061 EKtot = 36639.0508 EPtot = -178726.2569 BOND = 1448.7152 ANGLE = 3843.6162 DIHED = 5154.8455 1-4 NB = 1789.7327 1-4 EEL = 17942.6512 VDWAALS = 19914.4804 EELEC = -228820.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000031 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000009 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000004 0.00(Removed) NSTEP = 30000 TIME(PS) = 5840.000 TEMP(K) = 299.36 PRESS = 0.0 Etot = -142061.7137 EKtot = 36482.4492 EPtot = -178544.1629 BOND = 1392.7734 ANGLE = 3841.9973 DIHED = 5218.8436 1-4 NB = 1816.7101 1-4 EEL = 18014.1449 VDWAALS = 19792.3622 EELEC = -228620.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000028 0.00(Removed) check COM velocity, temp: 0.000040 0.00(Removed) check COM velocity, temp: 0.000025 0.00(Removed) check COM velocity, temp: 0.000042 0.00(Removed) check COM velocity, temp: 0.000030 0.00(Removed) NSTEP = 35000 TIME(PS) = 5850.000 TEMP(K) = 299.04 PRESS = 0.0 Etot = -142060.8333 EKtot = 36443.2188 EPtot = -178504.0520 BOND = 1495.7749 ANGLE = 3900.7485 DIHED = 5193.5822 1-4 NB = 1788.0592 1-4 EEL = 18005.3494 VDWAALS = 19428.5469 EELEC = -228316.1131 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000027 0.00(Removed) check COM velocity, temp: 0.000002 0.00(Removed) check COM velocity, temp: 0.000018 0.00(Removed) check COM velocity, temp: 0.000017 0.00(Removed) check COM velocity, temp: 0.000032 0.00(Removed) NSTEP = 40000 TIME(PS) = 5860.000 TEMP(K) = 298.77 PRESS = 0.0 Etot = -142087.0916 EKtot = 36409.7031 EPtot = -178496.7947 BOND = 1505.4696 ANGLE = 3850.7897 DIHED = 5174.3955 1-4 NB = 1775.8513 1-4 EEL = 18020.1466 VDWAALS = 19594.4895 EELEC = -228417.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000020 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000025 0.00(Removed) check COM velocity, temp: 0.000016 0.00(Removed) NSTEP = 45000 TIME(PS) = 5870.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -142092.0721 EKtot = 36633.0234 EPtot = -178725.0955 BOND = 1517.9813 ANGLE = 3865.3483 DIHED = 5187.6770 1-4 NB = 1790.6148 1-4 EEL = 18000.2343 VDWAALS = 20189.6088 EELEC = -229276.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000033 0.00(Removed) check COM velocity, temp: 0.000010 0.00(Removed) check COM velocity, temp: 0.000011 0.00(Removed) check COM velocity, temp: 0.000017 0.00(Removed) check COM velocity, temp: 0.000021 0.00(Removed) NSTEP = 50000 TIME(PS) = 5880.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -142106.4001 EKtot = 36603.4766 EPtot = -178709.8767 BOND = 1525.0358 ANGLE = 3814.7704 DIHED = 5215.4254 1-4 NB = 1770.3494 1-4 EEL = 18027.7992 VDWAALS = 19282.6995 EELEC = -228345.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000020 0.00(Removed) check COM velocity, temp: 0.000016 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) NSTEP = 55000 TIME(PS) = 5890.000 TEMP(K) = 299.47 PRESS = 0.0 Etot = -142126.7369 EKtot = 36495.9453 EPtot = -178622.6822 BOND = 1481.6311 ANGLE = 3871.8805 DIHED = 5143.9197 1-4 NB = 1803.3291 1-4 EEL = 18003.6047 VDWAALS = 19389.8154 EELEC = -228316.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000018 0.00(Removed) check COM velocity, temp: 0.000017 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) NSTEP = 60000 TIME(PS) = 5900.000 TEMP(K) = 299.00 PRESS = 0.0 Etot = -142082.7220 EKtot = 36438.3047 EPtot = -178521.0267 BOND = 1412.0048 ANGLE = 3950.1742 DIHED = 5219.5667 1-4 NB = 1756.7645 1-4 EEL = 17976.9699 VDWAALS = 19487.7122 EELEC = -228324.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000023 0.00(Removed) check COM velocity, temp: 0.000031 0.00(Removed) check COM velocity, temp: 0.000031 0.00(Removed) check COM velocity, temp: 0.000039 0.00(Removed) NSTEP = 65000 TIME(PS) = 5910.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -142082.0940 EKtot = 36536.3242 EPtot = -178618.4182 BOND = 1388.2213 ANGLE = 3852.0329 DIHED = 5163.7813 1-4 NB = 1820.5276 1-4 EEL = 18061.8393 VDWAALS = 19555.2268 EELEC = -228460.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000010 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000008 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000015 0.00(Removed) NSTEP = 70000 TIME(PS) = 5920.000 TEMP(K) = 299.57 PRESS = 0.0 Etot = -142089.8022 EKtot = 36507.8516 EPtot = -178597.6537 BOND = 1463.2990 ANGLE = 3940.6230 DIHED = 5122.3454 1-4 NB = 1778.2573 1-4 EEL = 18025.4981 VDWAALS = 19871.5075 EELEC = -228799.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000018 0.00(Removed) check COM velocity, temp: 0.000028 0.00(Removed) check COM velocity, temp: 0.000018 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000008 0.00(Removed) NSTEP = 75000 TIME(PS) = 5930.000 TEMP(K) = 299.59 PRESS = 0.0 Etot = -142100.9176 EKtot = 36509.9141 EPtot = -178610.8317 BOND = 1490.6609 ANGLE = 3842.0007 DIHED = 5142.1142 1-4 NB = 1800.5410 1-4 EEL = 18056.3935 VDWAALS = 20106.1119 EELEC = -229048.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000025 0.00(Removed) check COM velocity, temp: 0.000020 0.00(Removed) check COM velocity, temp: 0.000009 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000036 0.00(Removed) NSTEP = 80000 TIME(PS) = 5940.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -142108.3121 EKtot = 36590.1406 EPtot = -178698.4527 BOND = 1530.8312 ANGLE = 3857.2001 DIHED = 5167.6121 1-4 NB = 1786.8779 1-4 EEL = 17954.2589 VDWAALS = 19805.7733 EELEC = -228801.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000021 0.00(Removed) check COM velocity, temp: 0.000022 0.00(Removed) check COM velocity, temp: 0.000027 0.00(Removed) check COM velocity, temp: 0.000008 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) NSTEP = 85000 TIME(PS) = 5950.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -142117.7062 EKtot = 36661.6875 EPtot = -178779.3937 BOND = 1464.7293 ANGLE = 3902.2951 DIHED = 5165.9294 1-4 NB = 1783.8944 1-4 EEL = 17972.2698 VDWAALS = 19704.9050 EELEC = -228773.4167 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000020 0.00(Removed) check COM velocity, temp: 0.000003 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000016 0.00(Removed) check COM velocity, temp: 0.000015 0.00(Removed) NSTEP = 90000 TIME(PS) = 5960.000 TEMP(K) = 298.14 PRESS = 0.0 Etot = -142087.3606 EKtot = 36333.7266 EPtot = -178421.0871 BOND = 1464.9749 ANGLE = 3969.1478 DIHED = 5152.7895 1-4 NB = 1779.2167 1-4 EEL = 18003.8706 VDWAALS = 19916.5722 EELEC = -228707.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000017 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000019 0.00(Removed) check COM velocity, temp: 0.000033 0.00(Removed) check COM velocity, temp: 0.000010 0.00(Removed) NSTEP = 95000 TIME(PS) = 5970.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -142084.9914 EKtot = 36820.3672 EPtot = -178905.3586 BOND = 1458.9853 ANGLE = 3846.6018 DIHED = 5190.9995 1-4 NB = 1797.9671 1-4 EEL = 18086.4828 VDWAALS = 19717.9801 EELEC = -229004.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000011 0.00(Removed) check COM velocity, temp: 0.000015 0.00(Removed) check COM velocity, temp: 0.000025 0.00(Removed) check COM velocity, temp: 0.000033 0.00(Removed) NSTEP = 100000 TIME(PS) = 5980.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = -142034.8465 EKtot = 36520.2578 EPtot = -178555.1043 BOND = 1467.8488 ANGLE = 3922.0356 DIHED = 5172.0772 1-4 NB = 1779.3828 1-4 EEL = 18035.8639 VDWAALS = 19908.5384 EELEC = -228840.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000010 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000001 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000019 0.00(Removed) NSTEP = 105000 TIME(PS) = 5990.000 TEMP(K) = 299.74 PRESS = 0.0 Etot = -142057.7892 EKtot = 36527.9648 EPtot = -178585.7540 BOND = 1439.5900 ANGLE = 3819.7474 DIHED = 5183.4458 1-4 NB = 1801.7055 1-4 EEL = 18067.6810 VDWAALS = 19826.3035 EELEC = -228724.2273 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000025 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000026 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) NSTEP = 110000 TIME(PS) = 6000.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -142041.6472 EKtot = 36547.2109 EPtot = -178588.8581 BOND = 1490.9924 ANGLE = 3890.3044 DIHED = 5195.4960 1-4 NB = 1780.6585 1-4 EEL = 18044.3196 VDWAALS = 19782.9859 EELEC = -228773.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000033 0.00(Removed) check COM velocity, temp: 0.000039 0.00(Removed) check COM velocity, temp: 0.000023 0.00(Removed) check COM velocity, temp: 0.000016 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) NSTEP = 115000 TIME(PS) = 6010.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -142066.9837 EKtot = 36816.2969 EPtot = -178883.2806 BOND = 1434.9818 ANGLE = 3795.1122 DIHED = 5200.8840 1-4 NB = 1792.3973 1-4 EEL = 18131.6261 VDWAALS = 19656.3669 EELEC = -228894.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000039 0.00(Removed) check COM velocity, temp: 0.000031 0.00(Removed) check COM velocity, temp: 0.000017 0.00(Removed) check COM velocity, temp: 0.000031 0.00(Removed) NSTEP = 120000 TIME(PS) = 6020.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -142076.9643 EKtot = 36713.0625 EPtot = -178790.0268 BOND = 1459.2517 ANGLE = 3883.0089 DIHED = 5164.5555 1-4 NB = 1798.7589 1-4 EEL = 18050.3451 VDWAALS = 19718.6808 EELEC = -228864.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000028 0.00(Removed) check COM velocity, temp: 0.000015 0.00(Removed) check COM velocity, temp: 0.000015 0.00(Removed) check COM velocity, temp: 0.000022 0.00(Removed) check COM velocity, temp: 0.000021 0.00(Removed) NSTEP = 125000 TIME(PS) = 6030.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -142076.3591 EKtot = 36602.4922 EPtot = -178678.8513 BOND = 1487.1217 ANGLE = 3793.1269 DIHED = 5200.7436 1-4 NB = 1806.8561 1-4 EEL = 18014.0037 VDWAALS = 19643.2553 EELEC = -228623.9586 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000036 0.00(Removed) check COM velocity, temp: 0.000028 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000007 0.00(Removed) check COM velocity, temp: 0.000022 0.00(Removed) NSTEP = 130000 TIME(PS) = 6040.000 TEMP(K) = 298.99 PRESS = 0.0 Etot = -142064.6108 EKtot = 36437.4531 EPtot = -178502.0640 BOND = 1467.3124 ANGLE = 3904.9128 DIHED = 5159.6520 1-4 NB = 1827.4829 1-4 EEL = 18039.0379 VDWAALS = 19601.3592 EELEC = -228501.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: 0.000023 0.00(Removed) check COM velocity, temp: 0.000009 0.00(Removed) NSTEP = 135000 TIME(PS) = 6050.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -142051.3399 EKtot = 36715.7891 EPtot = -178767.1290 BOND = 1431.6854 ANGLE = 3858.0829 DIHED = 5206.9150 1-4 NB = 1806.8533 1-4 EEL = 18013.9516 VDWAALS = 19923.2815 EELEC = -229007.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000010 0.00(Removed) check COM velocity, temp: 0.000019 0.00(Removed) check COM velocity, temp: 0.000016 0.00(Removed) check COM velocity, temp: 0.000009 0.00(Removed) check COM velocity, temp: 0.000009 0.00(Removed) NSTEP = 140000 TIME(PS) = 6060.000 TEMP(K) = 299.03 PRESS = 0.0 Etot = -142086.3708 EKtot = 36441.4648 EPtot = -178527.8356 BOND = 1492.0312 ANGLE = 3845.1083 DIHED = 5181.7602 1-4 NB = 1795.3126 1-4 EEL = 17984.6477 VDWAALS = 20081.8116 EELEC = -228908.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000015 0.00(Removed) check COM velocity, temp: 0.000019 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000024 0.00(Removed) check COM velocity, temp: 0.000006 0.00(Removed) NSTEP = 145000 TIME(PS) = 6070.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -142094.5740 EKtot = 36600.2852 EPtot = -178694.8591 BOND = 1448.3148 ANGLE = 3894.4422 DIHED = 5183.4334 1-4 NB = 1775.1272 1-4 EEL = 18022.0834 VDWAALS = 20041.7875 EELEC = -229060.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000031 0.00(Removed) check COM velocity, temp: 0.000032 0.00(Removed) check COM velocity, temp: 0.000014 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000020 0.00(Removed) NSTEP = 150000 TIME(PS) = 6080.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -142079.7163 EKtot = 36578.2109 EPtot = -178657.9272 BOND = 1435.6276 ANGLE = 3837.5347 DIHED = 5206.6649 1-4 NB = 1801.6595 1-4 EEL = 17936.1250 VDWAALS = 20057.6079 EELEC = -228933.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000015 0.00(Removed) check COM velocity, temp: 0.000027 0.00(Removed) check COM velocity, temp: 0.000013 0.00(Removed) check COM velocity, temp: 0.000017 0.00(Removed) check COM velocity, temp: 0.000009 0.00(Removed) NSTEP = 155000 TIME(PS) = 6090.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -142063.1454 EKtot = 36554.5547 EPtot = -178617.7001 BOND = 1463.7029 ANGLE = 3801.3228 DIHED = 5242.4516 1-4 NB = 1782.4704 1-4 EEL = 17994.4952 VDWAALS = 19517.0338 EELEC = -228419.1768 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000018 0.00(Removed) check COM velocity, temp: 0.000011 0.00(Removed) check COM velocity, temp: 0.000018 0.00(Removed) check COM velocity, temp: 0.000012 0.00(Removed) check COM velocity, temp: NaN NaN(Removed) wrapping first mol.: NaN NaN NaN NSTEP = 160000 TIME(PS) = 6100.000 TEMP(K) = NaN PRESS = 0.0 Etot = NaN EKtot = NaN EPtot = -264591.8171 BOND = 0.0000 ANGLE = 955000.0368 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -1956.8133 EELEC = -1217635.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 ------------------------------------------------------------------------------ check COM velocity, temp: NaN NaN(Removed) check COM velocity, temp: NaN NaN(Removed) check COM velocity, temp: NaN NaN(Removed)