------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 11/18/2019 at 05:04:20 | Executable path: /opt/amber18/bin/pmemd.cuda | Working directory: /opt/FEP-TI/191118/sidechain-14/free_energy/1BNI_min_I4_GAG/0.0 | Hostname: 887603dc17ef [-O]verwriting output File Assignments: | MDIN: min.in | MDOUT: min.out | INPCRD: ti.rst7 | PARM: ti.parm7 | RESTRT: min.rst7 | REFC: ti.rst7 | MDVEL: mdvel | MDEN: min.en | MDCRD: mdcrd | MDINFO: min.info | MDFRC: mdfrc Here is the input file: minimisation &cntrl imin = 1, ntmin = 2, maxcyc = 200, ntpr = 20, ntwe = 20, dx0 = 1.0D-7, ntb = 1, icfe = 1, ifsc = 1, clambda = 0.0, scalpha = 0.5, scbeta = 12.0, logdvdl = 0, timask1 = ':2', timask2 = ':4', scmask1 = ':2', scmask2 = ':4', / &ewald / Note: ig = -1. Setting random seed to 436994 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 | | 03/25/2018 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Version 18 performance extensions by: | David Cerutti (Rutgers) | | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2013, 9 (9), pp3878-3888, | DOI: 10.1021/ct400314y. | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | | When publishing work that utilized the CUDA version | of TI, BAR, MBAR or FEP please cite the following | three publications in addition to the regular AMBER | GPU citations: | | - Daniel J. Mermelstein; Charles Lin; Gard Nelson; | Rachael Kretsch; J. Andrew McCammon; Ross C. Walker | "Fast and Flexible GPU Accelerated Binding | Free Energy Calculations within the AMBER Molecular | Dynamics Package" J. Comp. Chem., 2018, | DOI: 10.1002/jcc.25187 | | - Tai-Sung Lee; Yuan Hu; Brad Sherborne; Zhuyan Guo; | Darrin M. York | "Toward Fast and Accurate Binding Affinity Prediction with | pmemdGTI: An Efficient Implementation of GPU-Accelerated | Thermodynamic Integration" | J. Chem. Theory Comput., 2017, 13 (7), 3077 | | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: not set | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: TITAN RTX | CUDA Device Global Mem Size: 24219 MB | CUDA Device Num Multiprocessors: 72 | CUDA Device Core Freq: 1.77 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 18.002 | New format PARM file being parsed. | Version = 1.000 Date = 11/18/19 Time = 01:15:10 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 3697 NTYPES = 10 NBONH = 3675 MBONA = 22 NTHETH = 55 MTHETA = 30 NPHIH = 97 MPHIA = 86 NHPARM = 0 NPARM = 0 NNB = 5120 NRES = 1221 NBONA = 22 NTHETA = 30 NPHIA = 86 NUMBND = 20 NUMANG = 38 NPTRA = 43 NATYP = 15 NPHB = 1 IFBOX = 1 NMXRS = 19 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 8 8 8 | Direct force subcell size = 4.5006 4.7883 4.8899 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 20, ntrx = 1, ntwr = 1 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 20 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, 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 Energy minimization: maxcyc = 200, ncyc = 10, ntmin = 2 dx0 = 0.00000, drms = 0.00010 Free energy options: icfe = 1, ifsc = 1, klambda = 1 clambda = 0.0000, scalpha = 0.5000, scbeta = 12.0000 sceeorder = 2 dynlmb = 0.0000 logdvdl = 0 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 0 Box X = 36.005 Box Y = 38.307 Box Z = 39.119 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 40 NFFT2 = 40 NFFT3 = 40 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 TI Mask 1 :2; matches 19 atoms TI Mask 2 :4; matches 10 atoms TI region 1: 3687 atoms TI region 2: 3678 atoms SC Mask 1 :2; matches 19 atoms SC Mask 2 :4; matches 10 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 1217 Number of shake restraints removed in TI region 1 : 0 Number of shake restraints removed in TI region 2 : 0 Sum of charges for TI region 1 = -0.00000001 Forcing neutrality... Sum of charges for TI region 2 = -0.00000001 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 249375 | Integers 145162 | Nonbonded Pairs Initial Allocation: 617491 | GPU memory information (estimate): | KB of GPU memory in use: 0 | KB of CPU memory in use: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -9.8968E+03 1.1978E+01 4.4536E+01 O 2480 BOND = 1.1758 ANGLE = 2.8528 DIHED = 2.7807 VDWAALS = 1224.8281 EEL = -11256.8320 HBOND = 0.0000 1-4 VDW = 2.4912 1-4 EEL = 125.8572 RESTRAINT = 0.0000 DV/DL = -5.8414 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 36.3749 SC_BOND= 0.6060 SC_ANGLE= 1.8895 SC_DIHED = 14.2931 SC_14NB= 2.9101 SC_14EEL= 20.9402 SC_VDW = 1.7242 SC_EEL = -5.9882 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 3.2343 SC_VDW_DER= -12.9118 SC_DERIV = -9.6775 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -9.8968E+03 1.1978E+01 4.4536E+01 O 2480 BOND = 1.1758 ANGLE = 2.8528 DIHED = 2.7807 VDWAALS = 1224.8281 EEL = -11256.8320 HBOND = 0.0000 1-4 VDW = 2.4912 1-4 EEL = 125.8572 RESTRAINT = 0.0000 DV/DL = -5.8414 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 36.0449 SC_BOND= 0.3641 SC_ANGLE= 1.1371 SC_DIHED = 11.0621 SC_14NB= 0.8131 SC_14EEL= 45.0559 SC_VDW = -0.0025 SC_EEL = -22.3849 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 3.2343 SC_VDW_DER= -12.9118 SC_DERIV = -9.6775 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 20 -9.8992E+03 1.1946E+01 4.4437E+01 O 2480 BOND = 1.1828 ANGLE = 2.8493 DIHED = 2.7807 VDWAALS = 1224.6487 EEL = -11258.9857 HBOND = 0.0000 1-4 VDW = 2.4913 1-4 EEL = 125.8559 RESTRAINT = 0.0000 DV/DL = -5.8385 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 36.3713 SC_BOND= 0.6048 SC_ANGLE= 1.8879 SC_DIHED = 14.2929 SC_14NB= 2.9100 SC_14EEL= 20.9399 SC_VDW = 1.7240 SC_EEL = -5.9883 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 3.2347 SC_VDW_DER= -12.9108 SC_DERIV = -9.6760 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 20 -9.8992E+03 1.1946E+01 4.4437E+01 O 2480 BOND = 1.1828 ANGLE = 2.8493 DIHED = 2.7807 VDWAALS = 1224.6487 EEL = -11258.9857 HBOND = 0.0000 1-4 VDW = 2.4913 1-4 EEL = 125.8559 RESTRAINT = 0.0000 DV/DL = -5.8385 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 36.0419 SC_BOND= 0.3629 SC_ANGLE= 1.1360 SC_DIHED = 11.0617 SC_14NB= 0.8130 SC_14EEL= 45.0556 SC_VDW = -0.0025 SC_EEL = -22.3848 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 3.2347 SC_VDW_DER= -12.9108 SC_DERIV = -9.6760 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 40 -9.9845E+03 1.0777E+01 4.0725E+01 O 470 BOND = 6.0522 ANGLE = 2.7145 DIHED = 2.7814 VDWAALS = 1217.8008 EEL = -11342.1597 HBOND = 0.0000 1-4 VDW = 2.4945 1-4 EEL = 125.8029 RESTRAINT = 0.0000 DV/DL = -5.7210 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 36.2438 SC_BOND= 0.5682 SC_ANGLE= 1.8289 SC_DIHED = 14.2878 SC_14NB= 2.9073 SC_14EEL= 20.9276 SC_VDW = 1.7151 SC_EEL = -5.9911 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 3.2504 SC_VDW_DER= -12.8670 SC_DERIV = -9.6166 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 40 -9.9845E+03 1.0777E+01 4.0725E+01 O 470 BOND = 6.0522 ANGLE = 2.7145 DIHED = 2.7814 VDWAALS = 1217.8008 EEL = -11342.1597 HBOND = 0.0000 1-4 VDW = 2.4945 1-4 EEL = 125.8029 RESTRAINT = 0.0000 DV/DL = -5.7210 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 35.9373 SC_BOND= 0.3220 SC_ANGLE= 1.0987 SC_DIHED = 11.0478 SC_14NB= 0.8097 SC_14EEL= 45.0448 SC_VDW = -0.0032 SC_EEL = -22.3826 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 3.2504 SC_VDW_DER= -12.8670 SC_DERIV = -9.6166 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 60 -1.1136E+04 2.3364E+00 1.1135E+01 H1 3546 BOND = 586.2449 ANGLE = 0.7469 DIHED = 2.8265 VDWAALS = 1143.9613 EEL = -12997.1232 HBOND = 0.0000 1-4 VDW = 2.8806 1-4 EEL = 124.3271 RESTRAINT = 0.0000 DV/DL = 0.1561 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 35.4498 SC_BOND= 0.4819 SC_ANGLE= 1.6058 SC_DIHED = 14.3956 SC_14NB= 2.9296 SC_14EEL= 21.2908 SC_VDW = 1.2256 SC_EEL = -6.4795 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 4.6100 SC_VDW_DER= -10.6514 SC_DERIV = -6.0414 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 60 -1.1136E+04 2.3364E+00 1.1135E+01 H1 3546 BOND = 586.2449 ANGLE = 0.7469 DIHED = 2.8265 VDWAALS = 1143.9613 EEL = -12997.1232 HBOND = 0.0000 1-4 VDW = 2.8806 1-4 EEL = 124.3271 RESTRAINT = 0.0000 DV/DL = 0.1561 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.9493 SC_BOND= 0.1660 SC_ANGLE= 0.7375 SC_DIHED = 11.0187 SC_14NB= 0.6979 SC_14EEL= 44.5621 SC_VDW = -0.0479 SC_EEL = -22.1850 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 4.6100 SC_VDW_DER= -10.6514 SC_DERIV = -6.0414 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 80 -1.1781E+04 3.7854E+00 2.7292E+01 N 29 BOND = 766.8826 ANGLE = 1.0649 DIHED = 2.8213 VDWAALS = 1203.2617 EEL = -13881.6408 HBOND = 0.0000 1-4 VDW = 2.6954 1-4 EEL = 123.5608 RESTRAINT = 0.0000 DV/DL = 4.4877 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 35.3299 SC_BOND= 0.6726 SC_ANGLE= 1.8089 SC_DIHED = 14.2350 SC_14NB= 2.8133 SC_14EEL= 22.0157 SC_VDW = 0.8975 SC_EEL = -7.1131 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 5.9390 SC_VDW_DER= -9.0962 SC_DERIV = -3.1573 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 80 -1.1781E+04 3.7854E+00 2.7292E+01 N 29 BOND = 766.8826 ANGLE = 1.0649 DIHED = 2.8213 VDWAALS = 1203.2617 EEL = -13881.6408 HBOND = 0.0000 1-4 VDW = 2.6954 1-4 EEL = 123.5608 RESTRAINT = 0.0000 DV/DL = 4.4877 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.7088 SC_BOND= 0.3644 SC_ANGLE= 0.5560 SC_DIHED = 10.9675 SC_14NB= 0.6421 SC_14EEL= 44.2637 SC_VDW = -0.0753 SC_EEL = -22.0095 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 5.9390 SC_VDW_DER= -9.0962 SC_DERIV = -3.1573 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.2043E+04 5.0639E+00 2.6529E+02 C 8 BOND = 783.9852 ANGLE = 2.4751 DIHED = 2.7985 VDWAALS = 1254.0947 EEL = -14213.1892 HBOND = 0.0000 1-4 VDW = 2.8103 1-4 EEL = 123.6827 RESTRAINT = 0.0000 DV/DL = 6.8942 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 43.0458 SC_BOND= 7.8292 SC_ANGLE= 2.7420 SC_DIHED = 14.1405 SC_14NB= 2.6966 SC_14EEL= 22.1756 SC_VDW = 0.7483 SC_EEL = -7.2865 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 6.3328 SC_VDW_DER= -7.6923 SC_DERIV = -1.3596 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -1.2043E+04 5.0639E+00 2.6529E+02 C 8 BOND = 783.9852 ANGLE = 2.4751 DIHED = 2.7985 VDWAALS = 1254.0947 EEL = -14213.1892 HBOND = 0.0000 1-4 VDW = 2.8103 1-4 EEL = 123.6827 RESTRAINT = 0.0000 DV/DL = 6.8942 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 41.5004 SC_BOND= 6.3291 SC_ANGLE= 1.4330 SC_DIHED = 10.9200 SC_14NB= 0.5960 SC_14EEL= 44.2695 SC_VDW = -0.0851 SC_EEL = -21.9620 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 6.3328 SC_VDW_DER= -7.6923 SC_DERIV = -1.3596 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 120 -1.2239E+04 2.0287E+00 1.0039E+01 C 8 BOND = 646.6017 ANGLE = 1.2046 DIHED = 2.7904 VDWAALS = 1305.7386 EEL = -14320.6256 HBOND = 0.0000 1-4 VDW = 2.5712 1-4 EEL = 122.9761 RESTRAINT = 0.0000 DV/DL = 9.0456 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.9233 SC_BOND= 0.6723 SC_ANGLE= 1.7758 SC_DIHED = 14.0362 SC_14NB= 2.7286 SC_14EEL= 22.5206 SC_VDW = 0.7008 SC_EEL = -7.5109 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 6.6749 SC_VDW_DER= -6.5620 SC_DERIV = 0.1129 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 120 -1.2239E+04 2.0287E+00 1.0039E+01 C 8 BOND = 646.6017 ANGLE = 1.2046 DIHED = 2.7904 VDWAALS = 1305.7386 EEL = -14320.6256 HBOND = 0.0000 1-4 VDW = 2.5712 1-4 EEL = 122.9761 RESTRAINT = 0.0000 DV/DL = 9.0456 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.1604 SC_BOND= 0.1922 SC_ANGLE= 0.3605 SC_DIHED = 10.8312 SC_14NB= 0.6168 SC_14EEL= 44.1633 SC_VDW = -0.0918 SC_EEL = -21.9118 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 6.6749 SC_VDW_DER= -6.5620 SC_DERIV = 0.1129 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 140 -1.2379E+04 2.8555E+00 1.5460E+02 C 8 BOND = 660.1079 ANGLE = 1.4082 DIHED = 2.7815 VDWAALS = 1357.1566 EEL = -14525.7680 HBOND = 0.0000 1-4 VDW = 2.5570 1-4 EEL = 122.6595 RESTRAINT = 0.0000 DV/DL = 10.7955 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 36.1411 SC_BOND= 1.9989 SC_ANGLE= 1.6116 SC_DIHED = 13.9361 SC_14NB= 2.7771 SC_14EEL= 22.7869 SC_VDW = 0.6699 SC_EEL = -7.6394 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 6.9661 SC_VDW_DER= -5.6219 SC_DERIV = 1.3442 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 140 -1.2379E+04 2.8555E+00 1.5460E+02 C 8 BOND = 660.1079 ANGLE = 1.4082 DIHED = 2.7815 VDWAALS = 1357.1566 EEL = -14525.7680 HBOND = 0.0000 1-4 VDW = 2.5570 1-4 EEL = 122.6595 RESTRAINT = 0.0000 DV/DL = 10.7955 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 35.7303 SC_BOND= 1.8570 SC_ANGLE= 0.2951 SC_DIHED = 10.7360 SC_14NB= 0.6420 SC_14EEL= 44.1780 SC_VDW = -0.0978 SC_EEL = -21.8800 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 6.9661 SC_VDW_DER= -5.6219 SC_DERIV = 1.3442 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 160 -1.2487E+04 2.8232E+00 1.3366E+01 C 8 BOND = 657.1616 ANGLE = 1.3212 DIHED = 2.7734 VDWAALS = 1405.3950 EEL = -14679.1797 HBOND = 0.0000 1-4 VDW = 2.5475 1-4 EEL = 122.6181 RESTRAINT = 0.0000 DV/DL = 12.1992 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.7182 SC_BOND= 0.7548 SC_ANGLE= 1.6745 SC_DIHED = 13.8593 SC_14NB= 2.7091 SC_14EEL= 22.7925 SC_VDW = 0.6075 SC_EEL = -7.6795 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.2473 SC_VDW_DER= -4.8754 SC_DERIV = 2.3718 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 160 -1.2487E+04 2.8232E+00 1.3366E+01 C 8 BOND = 657.1616 ANGLE = 1.3212 DIHED = 2.7734 VDWAALS = 1405.3950 EEL = -14679.1797 HBOND = 0.0000 1-4 VDW = 2.5475 1-4 EEL = 122.6181 RESTRAINT = 0.0000 DV/DL = 12.1992 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 33.9349 SC_BOND= 0.2286 SC_ANGLE= 0.2550 SC_DIHED = 10.6702 SC_14NB= 0.6010 SC_14EEL= 44.1385 SC_VDW = -0.1027 SC_EEL = -21.8558 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.2473 SC_VDW_DER= -4.8754 SC_DERIV = 2.3718 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 180 -1.2597E+04 8.5961E-01 1.1566E+01 C 8 BOND = 750.7567 ANGLE = 1.4314 DIHED = 2.7679 VDWAALS = 1451.6743 EEL = -14929.0388 HBOND = 0.0000 1-4 VDW = 2.5402 1-4 EEL = 122.4798 RESTRAINT = 0.0000 DV/DL = 13.4558 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.6093 SC_BOND= 0.7355 SC_ANGLE= 1.6915 SC_DIHED = 13.7709 SC_14NB= 2.6979 SC_14EEL= 22.8597 SC_VDW = 0.5759 SC_EEL = -7.7221 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.5451 SC_VDW_DER= -4.2775 SC_DERIV = 3.2677 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 180 -1.2597E+04 8.5961E-01 1.1566E+01 C 8 BOND = 750.7567 ANGLE = 1.4314 DIHED = 2.7679 VDWAALS = 1451.6743 EEL = -14929.0388 HBOND = 0.0000 1-4 VDW = 2.5402 1-4 EEL = 122.4798 RESTRAINT = 0.0000 DV/DL = 13.4558 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 33.8009 SC_BOND= 0.2091 SC_ANGLE= 0.2457 SC_DIHED = 10.5865 SC_14NB= 0.5878 SC_14EEL= 44.1093 SC_VDW = -0.1068 SC_EEL = -21.8306 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.5451 SC_VDW_DER= -4.2775 SC_DERIV = 3.2677 ------------------------------------------------------------------------------ | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.2684E+04 1.2172E+00 9.9746E+00 C 8 BOND = 783.6418 ANGLE = 1.5029 DIHED = 2.7621 VDWAALS = 1497.3848 EEL = -15093.8437 HBOND = 0.0000 1-4 VDW = 2.5486 1-4 EEL = 122.4429 RESTRAINT = 0.0000 DV/DL = 14.5451 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.5824 SC_BOND= 0.7813 SC_ANGLE= 1.7189 SC_DIHED = 13.6830 SC_14NB= 2.6874 SC_14EEL= 22.9056 SC_VDW = 0.5492 SC_EEL = -7.7430 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.8252 SC_VDW_DER= -3.7780 SC_DERIV = 4.0472 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.2684E+04 1.2172E+00 9.9746E+00 C 8 BOND = 783.6418 ANGLE = 1.5029 DIHED = 2.7621 VDWAALS = 1497.3848 EEL = -15093.8437 HBOND = 0.0000 1-4 VDW = 2.5486 1-4 EEL = 122.4429 RESTRAINT = 0.0000 DV/DL = 14.5451 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 33.7004 SC_BOND= 0.1885 SC_ANGLE= 0.2593 SC_DIHED = 10.5016 SC_14NB= 0.5748 SC_14EEL= 44.0935 SC_VDW = -0.1103 SC_EEL = -21.8070 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.8252 SC_VDW_DER= -3.7780 SC_DERIV = 4.0472 ------------------------------------------------------------------------------ Maximum number of minimization cycles reached. FINAL RESULTS | TI region 1 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.2684E+04 1.2172E+00 9.9746E+00 C 8 BOND = 783.6418 ANGLE = 1.5029 DIHED = 2.7621 VDWAALS = 1497.3848 EEL = -15093.8437 HBOND = 0.0000 1-4 VDW = 2.5486 1-4 EEL = 122.4429 RESTRAINT = 0.0000 DV/DL = 14.5451 Softcore part of the system: 19 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 34.5824 SC_BOND= 0.7813 SC_ANGLE= 1.7189 SC_DIHED = 13.6830 SC_14NB= 2.6874 SC_14EEL= 22.9056 SC_VDW = 0.5492 SC_EEL = -7.7430 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.8252 SC_VDW_DER= -3.7780 SC_DERIV = 4.0472 ------------------------------------------------------------------------------ | TI region 2 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -1.2684E+04 1.2172E+00 9.9746E+00 C 8 BOND = 783.6418 ANGLE = 1.5029 DIHED = 2.7621 VDWAALS = 1497.3848 EEL = -15093.8437 HBOND = 0.0000 1-4 VDW = 2.5486 1-4 EEL = 122.4429 RESTRAINT = 0.0000 DV/DL = 14.5451 Softcore part of the system: 10 atoms, TEMP(K) = 0.00 SC_Etot= 0.0000 SC_EKtot= 0.0000 SC_EPtot = 33.7004 SC_BOND= 0.1885 SC_ANGLE= 0.2593 SC_DIHED = 10.5016 SC_14NB= 0.5748 SC_14EEL= 44.0935 SC_VDW = -0.1103 SC_EEL = -21.8070 SC_RES_DIST= 0.0000 SC_RES_ANG= 0.0000 SC_RES_TORS= 0.0000 SC_EEL_DER= 7.8252 SC_VDW_DER= -3.7780 SC_DERIV = 4.0472 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 0.06 59.61 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 0.00 0.00 | Other 0.04 40.39 | ------------------------------ | Total 0.10 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.00 | Build List 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.00 0.00 | Exclude Masked 0.00 0.00 | Other 0.00 0.49 | --------------------------------- | Total 0.00 0.49 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.00 0.00 | Grid Charges 0.00 0.00 | Scalar Sum 0.00 0.00 | Gradient Sum 0.00 0.00 | FFT 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Setup CPU time: 0.99 seconds | NonSetup CPU time: 0.10 seconds | Total CPU time: 1.10 seconds 0.00 hours | Setup wall time: 1 seconds | NonSetup wall time: 1 seconds | Total wall time: 2 seconds 0.00 hours