------------------------------------------------------- Amber 24 SANDER 2024 ------------------------------------------------------- | Run on 05/07/2026 at 09:46:35 | Executable path: sander | Working directory: /media/D/Kutatás/Smart University/AMBER/heating | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: 2_Heat.in | MDOUT: 2_Heat.out |INPCRD: 1_Min.rst7 | PARM: 1RDE.prmtop |RESTRT: 2_Heat.rst7 | REFC: 1_Min.rst7 | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: 2_Heat.nc |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj Here is the input file: Heating the system from 0 K to 300 K &cntrl imin=0, irest=0, ntx=1, nstlim=25000, dt=0.002, ntc=2, ntf=2, tempi=0.0, temp0=300.0, ntpr=500, ntwx=500, ntwr=5000, ntb=1, ntp=0, cut=10.0, ntt=3, gamma_ln=1.0, ig=-1, ntr=1, restraint_wt=2.0, restraintmask=':1-15', nmropt=1, / &wt type='TEMP0', istep1=0, istep2=20000, value1=0.0, value2=300.0, / &wt type='TEMP0', istep1=20001, istep2=25000, value1=300.0, value2=300.0, / &wt type='END' / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: getting box info from netcdf restart file | NetCDF restart box info found |Largest sphere to fit in unit cell has radius = 24.106 | New format PARM file being parsed. | Version = 1.000 Date = 05/06/26 Time = 14:28:28 NATOM = 13418 NTYPES = 17 NBONH = 9860 MBONA = 3582 NTHETH = 410 MTHETA = 547 NPHIH = 890 MPHIA = 1234 NHPARM = 0 NPARM = 0 NNB = 25340 NRES = 3258 NBONA = 3582 NTHETA = 547 NPHIA = 1234 NUMBND = 41 NUMANG = 76 NPTRA = 67 NATYP = 29 NPHB = 0 IFBOX = 1 NMXRS = 34 IFCAP = 0 NEXTRA = 3229 NCOPY = 0 | Memory Use Allocated | Real 1594920 | Hollerith 43514 | Integer 483616 | Max Pairs 9274521 | nblistReal 161016 | nblist Int 525194 | Total 54057 kbytes | 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 BOX TYPE: RECTILINEAR Note: ig = -1. Setting random seed to 734926 based on wallclock time in microseconds. -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 500, ntrx = 1, ntwr = 5000 iwrap = 0, ntwx = 500, 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 = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 2.00000 Molecular dynamics: nstlim = 25000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = 20.00000 Langevin dynamics temperature regulation: ig = 734926 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 Extra-points options: frameon = 1, chngmask= 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 54.204 Box Y = 53.209 Box Z = 48.212 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 54 NFFT2 = 54 NFFT3 = 48 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | INFO: Old style inpcrd file read LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES defa Mask :1-15; matches 488 atoms | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 9860 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 9860 0 | EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 3582 0 | EXTRA_PTS, trim_bonds: num bonds AFTER trim = 353 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 410 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 410 0 | EXTRA_PTS, trim_theta: num angle BEFORE trim = 547 0 | EXTRA_PTS, trim_theta: num angle AFTER trim = 547 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 890 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 890 0 | EXTRA_PTS, trim_phi: num diheds BEFORE trim = 1234 0 | EXTRA_PTS, trim_phi: num diheds AFTER trim = 1234 0 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 0.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: TEMP0 0 20000 0.000000 300.000000 0 0 TEMP0 20001 25000 300.000000 300.000000 0 0 RESTRAINTS: ** No restraint defined ** Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 3229 Sum of charges from parm topology file = 0.00001776 Forcing neutrality... -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- | # of SOLUTE degrees of freedom (RNDFP): 30394. | # of SOLVENT degrees of freedom (RNDFS): 0. | NDFMIN = 30394. NUM_NOSHAKE = 0 CORRECTED RNDFP = 30394. | TOTAL # of degrees of freedom (RNDF) = 30394. | TOTAL # of RNDF after EP correction = 20707. --------------------------------------------------- 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 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 5065989 | TOTAL SIZE OF NONBOND LIST = 5065989 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -69900.8623 EKtot = 0.0000 EPtot = -69900.8623 BOND = 26.9742 ANGLE = 101.6675 DIHED = 427.9344 1-4 NB = 106.8891 1-4 EEL = -1354.3124 VDWAALS = 15459.2264 EELEC = -84669.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2549E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 26.76 PRESS = 0.0 Etot = -48100.2281 EKtot = 550.4687 EPtot = -48650.6968 BOND = 28.0643 ANGLE = 99.2608 DIHED = 426.5179 1-4 NB = 106.7780 1-4 EEL = -1352.5689 VDWAALS = 8300.2737 EELEC = -56272.3167 EHBOND = 0.0000 RESTRAINT = 13.2940 EAMBER (non-restraint) = -48663.9908 Ewald error estimate: 0.1337E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1000 TIME(PS) = 2.000 TEMP(K) = 20.35 PRESS = 0.0 Etot = -48585.9717 EKtot = 418.5978 EPtot = -49004.5695 BOND = 31.5372 ANGLE = 101.4705 DIHED = 425.6403 1-4 NB = 107.0684 1-4 EEL = -1352.2215 VDWAALS = 8647.0566 EELEC = -56977.8630 EHBOND = 0.0000 RESTRAINT = 12.7420 EAMBER (non-restraint) = -49017.3115 Ewald error estimate: 0.4184E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1500 TIME(PS) = 3.000 TEMP(K) = 21.81 PRESS = 0.0 Etot = -48654.9532 EKtot = 448.7262 EPtot = -49103.6794 BOND = 32.2018 ANGLE = 107.3592 DIHED = 426.3871 1-4 NB = 107.8778 1-4 EEL = -1350.6467 VDWAALS = 8581.3846 EELEC = -57019.9423 EHBOND = 0.0000 RESTRAINT = 11.6992 EAMBER (non-restraint) = -49115.3786 Ewald error estimate: 0.4850E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2000 TIME(PS) = 4.000 TEMP(K) = 26.17 PRESS = 0.0 Etot = -48552.7456 EKtot = 538.3328 EPtot = -49091.0784 BOND = 33.8357 ANGLE = 114.3265 DIHED = 426.7547 1-4 NB = 106.4758 1-4 EEL = -1355.8912 VDWAALS = 8574.4499 EELEC = -57002.7440 EHBOND = 0.0000 RESTRAINT = 11.7143 EAMBER (non-restraint) = -49102.7926 Ewald error estimate: 0.2026E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2500 TIME(PS) = 5.000 TEMP(K) = 31.81 PRESS = 0.0 Etot = -48350.0507 EKtot = 654.5031 EPtot = -49004.5538 BOND = 38.5828 ANGLE = 115.6375 DIHED = 425.0668 1-4 NB = 106.6457 1-4 EEL = -1354.6677 VDWAALS = 8488.6727 EELEC = -56836.4637 EHBOND = 0.0000 RESTRAINT = 11.9720 EAMBER (non-restraint) = -49016.5258 Ewald error estimate: 0.2586E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3000 TIME(PS) = 6.000 TEMP(K) = 38.60 PRESS = 0.0 Etot = -48087.5292 EKtot = 794.2716 EPtot = -48881.8008 BOND = 42.6392 ANGLE = 123.7227 DIHED = 430.6462 1-4 NB = 108.3912 1-4 EEL = -1361.4528 VDWAALS = 8450.1073 EELEC = -56688.7259 EHBOND = 0.0000 RESTRAINT = 12.8714 EAMBER (non-restraint) = -48894.6722 Ewald error estimate: 0.2028E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3500 TIME(PS) = 7.000 TEMP(K) = 45.84 PRESS = 0.0 Etot = -47816.8680 EKtot = 943.1981 EPtot = -48760.0661 BOND = 43.8120 ANGLE = 127.2810 DIHED = 430.2413 1-4 NB = 110.2757 1-4 EEL = -1357.9342 VDWAALS = 8355.7571 EELEC = -56482.1033 EHBOND = 0.0000 RESTRAINT = 12.6043 EAMBER (non-restraint) = -48772.6704 Ewald error estimate: 0.2791E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4000 TIME(PS) = 8.000 TEMP(K) = 52.79 PRESS = 0.0 Etot = -47559.6499 EKtot = 1086.1315 EPtot = -48645.7813 BOND = 49.7211 ANGLE = 122.6192 DIHED = 430.0068 1-4 NB = 109.4639 1-4 EEL = -1354.6275 VDWAALS = 8298.2132 EELEC = -56313.1919 EHBOND = 0.0000 RESTRAINT = 12.0140 EAMBER (non-restraint) = -48657.7953 Ewald error estimate: 0.3001E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4500 TIME(PS) = 9.000 TEMP(K) = 61.19 PRESS = 0.0 Etot = -47255.0657 EKtot = 1258.9233 EPtot = -48513.9891 BOND = 45.2517 ANGLE = 131.8211 DIHED = 433.3985 1-4 NB = 110.3410 1-4 EEL = -1355.8532 VDWAALS = 8244.5877 EELEC = -56138.7881 EHBOND = 0.0000 RESTRAINT = 15.2522 EAMBER (non-restraint) = -48529.2412 Ewald error estimate: 0.1675E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5000 TIME(PS) = 10.000 TEMP(K) = 69.12 PRESS = 0.0 Etot = -46969.1427 EKtot = 1422.0576 EPtot = -48391.2003 BOND = 51.7488 ANGLE = 134.9920 DIHED = 431.4040 1-4 NB = 107.5828 1-4 EEL = -1354.9256 VDWAALS = 8156.7708 EELEC = -55935.1548 EHBOND = 0.0000 RESTRAINT = 16.3818 EAMBER (non-restraint) = -48407.5821 Ewald error estimate: 0.3649E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5500 TIME(PS) = 11.000 TEMP(K) = 75.82 PRESS = 0.0 Etot = -46705.7136 EKtot = 1560.0029 EPtot = -48265.7165 BOND = 45.6414 ANGLE = 147.0603 DIHED = 434.9380 1-4 NB = 106.2076 1-4 EEL = -1346.7600 VDWAALS = 8175.2575 EELEC = -55844.0658 EHBOND = 0.0000 RESTRAINT = 16.0044 EAMBER (non-restraint) = -48281.7210 Ewald error estimate: 0.6345E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6000 TIME(PS) = 12.000 TEMP(K) = 83.45 PRESS = 0.0 Etot = -46454.7775 EKtot = 1716.8857 EPtot = -48171.6631 BOND = 52.7274 ANGLE = 141.4773 DIHED = 437.1656 1-4 NB = 108.8157 1-4 EEL = -1351.2506 VDWAALS = 8190.8091 EELEC = -55767.0259 EHBOND = 0.0000 RESTRAINT = 15.6183 EAMBER (non-restraint) = -48187.2814 Ewald error estimate: 0.6843E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6500 TIME(PS) = 13.000 TEMP(K) = 88.77 PRESS = 0.0 Etot = -46173.2123 EKtot = 1826.3351 EPtot = -47999.5474 BOND = 55.3668 ANGLE = 146.9835 DIHED = 436.9833 1-4 NB = 113.8569 1-4 EEL = -1344.1306 VDWAALS = 8046.0399 EELEC = -55472.9945 EHBOND = 0.0000 RESTRAINT = 18.3474 EAMBER (non-restraint) = -48017.8948 Ewald error estimate: 0.1189E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7000 TIME(PS) = 14.000 TEMP(K) = 98.72 PRESS = 0.0 Etot = -45916.2724 EKtot = 2031.0215 EPtot = -47947.2939 BOND = 60.6667 ANGLE = 162.1377 DIHED = 438.5491 1-4 NB = 110.5725 1-4 EEL = -1350.5646 VDWAALS = 7960.6360 EELEC = -55354.3408 EHBOND = 0.0000 RESTRAINT = 25.0493 EAMBER (non-restraint) = -47972.3432 Ewald error estimate: 0.1706E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7500 TIME(PS) = 15.000 TEMP(K) = 105.24 PRESS = 0.0 Etot = -45673.3136 EKtot = 2165.3507 EPtot = -47838.6643 BOND = 63.5002 ANGLE = 154.1739 DIHED = 436.0063 1-4 NB = 108.4752 1-4 EEL = -1350.5820 VDWAALS = 7865.6992 EELEC = -55133.5030 EHBOND = 0.0000 RESTRAINT = 17.5659 EAMBER (non-restraint) = -47856.2302 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8000 TIME(PS) = 16.000 TEMP(K) = 113.24 PRESS = 0.0 Etot = -45366.1828 EKtot = 2329.9145 EPtot = -47696.0973 BOND = 70.0154 ANGLE = 162.5397 DIHED = 441.0247 1-4 NB = 108.7575 1-4 EEL = -1360.3959 VDWAALS = 7902.7972 EELEC = -55044.2025 EHBOND = 0.0000 RESTRAINT = 23.3666 EAMBER (non-restraint) = -47719.4639 Ewald error estimate: 0.3724E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8500 TIME(PS) = 17.000 TEMP(K) = 120.17 PRESS = 0.0 Etot = -45039.7850 EKtot = 2472.4954 EPtot = -47512.2804 BOND = 71.0344 ANGLE = 155.9480 DIHED = 435.3885 1-4 NB = 113.9044 1-4 EEL = -1345.5956 VDWAALS = 7777.4701 EELEC = -54742.2632 EHBOND = 0.0000 RESTRAINT = 21.8329 EAMBER (non-restraint) = -47534.1133 Ewald error estimate: 0.1324E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9000 TIME(PS) = 18.000 TEMP(K) = 127.15 PRESS = 0.0 Etot = -44787.2271 EKtot = 2615.9706 EPtot = -47403.1977 BOND = 63.3868 ANGLE = 156.7569 DIHED = 433.7636 1-4 NB = 114.0956 1-4 EEL = -1357.3552 VDWAALS = 7617.7489 EELEC = -54453.4368 EHBOND = 0.0000 RESTRAINT = 21.8424 EAMBER (non-restraint) = -47425.0402 Ewald error estimate: 0.3164E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9500 TIME(PS) = 19.000 TEMP(K) = 134.58 PRESS = 0.0 Etot = -44516.4405 EKtot = 2768.9413 EPtot = -47285.3818 BOND = 70.6917 ANGLE = 175.6204 DIHED = 446.0537 1-4 NB = 112.4663 1-4 EEL = -1346.9278 VDWAALS = 7652.4449 EELEC = -54418.0550 EHBOND = 0.0000 RESTRAINT = 22.3240 EAMBER (non-restraint) = -47307.7058 Ewald error estimate: 0.7124E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10000 TIME(PS) = 20.000 TEMP(K) = 141.26 PRESS = 0.0 Etot = -44218.1418 EKtot = 2906.3093 EPtot = -47124.4511 BOND = 77.4021 ANGLE = 173.6897 DIHED = 442.8272 1-4 NB = 110.8001 1-4 EEL = -1351.4309 VDWAALS = 7665.4411 EELEC = -54270.8963 EHBOND = 0.0000 RESTRAINT = 27.7160 EAMBER (non-restraint) = -47152.1670 Ewald error estimate: 0.4505E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10500 TIME(PS) = 21.000 TEMP(K) = 152.67 PRESS = 0.0 Etot = -43849.2267 EKtot = 3141.0102 EPtot = -46990.2369 BOND = 70.0437 ANGLE = 170.0957 DIHED = 446.8634 1-4 NB = 115.5750 1-4 EEL = -1346.1032 VDWAALS = 7687.5104 EELEC = -54163.7763 EHBOND = 0.0000 RESTRAINT = 29.5544 EAMBER (non-restraint) = -47019.7913 Ewald error estimate: 0.2645E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11000 TIME(PS) = 22.000 TEMP(K) = 156.27 PRESS = 0.0 Etot = -43610.6527 EKtot = 3215.2576 EPtot = -46825.9103 BOND = 91.5452 ANGLE = 183.1926 DIHED = 444.2129 1-4 NB = 113.6307 1-4 EEL = -1363.5209 VDWAALS = 7468.9624 EELEC = -53792.6060 EHBOND = 0.0000 RESTRAINT = 28.6729 EAMBER (non-restraint) = -46854.5832 Ewald error estimate: 0.2342E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11500 TIME(PS) = 23.000 TEMP(K) = 164.30 PRESS = 0.0 Etot = -43313.8283 EKtot = 3380.3817 EPtot = -46694.2099 BOND = 89.8209 ANGLE = 189.7803 DIHED = 441.7243 1-4 NB = 113.6652 1-4 EEL = -1364.6290 VDWAALS = 7594.9268 EELEC = -53784.4319 EHBOND = 0.0000 RESTRAINT = 24.9333 EAMBER (non-restraint) = -46719.1433 Ewald error estimate: 0.1743E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12000 TIME(PS) = 24.000 TEMP(K) = 171.78 PRESS = 0.0 Etot = -43002.1153 EKtot = 3534.3223 EPtot = -46536.4376 BOND = 83.6097 ANGLE = 190.1953 DIHED = 445.4870 1-4 NB = 113.8259 1-4 EEL = -1355.6476 VDWAALS = 7486.3083 EELEC = -53527.9776 EHBOND = 0.0000 RESTRAINT = 27.7614 EAMBER (non-restraint) = -46564.1990 Ewald error estimate: 0.2146E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12500 TIME(PS) = 25.000 TEMP(K) = 178.97 PRESS = 0.0 Etot = -42739.7762 EKtot = 3682.1521 EPtot = -46421.9283 BOND = 90.8076 ANGLE = 189.4553 DIHED = 449.1549 1-4 NB = 112.1953 1-4 EEL = -1366.7413 VDWAALS = 7429.4033 EELEC = -53354.0054 EHBOND = 0.0000 RESTRAINT = 27.8020 EAMBER (non-restraint) = -46449.7304 Ewald error estimate: 0.1949E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13000 TIME(PS) = 26.000 TEMP(K) = 189.81 PRESS = 0.0 Etot = -42295.2900 EKtot = 3905.2873 EPtot = -46200.5773 BOND = 90.6505 ANGLE = 206.4324 DIHED = 456.2359 1-4 NB = 115.3326 1-4 EEL = -1348.5211 VDWAALS = 7153.7401 EELEC = -52910.6863 EHBOND = 0.0000 RESTRAINT = 36.2386 EAMBER (non-restraint) = -46236.8159 Ewald error estimate: 0.3911E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13500 TIME(PS) = 27.000 TEMP(K) = 193.70 PRESS = 0.0 Etot = -41995.7822 EKtot = 3985.2298 EPtot = -45981.0121 BOND = 81.1366 ANGLE = 210.4361 DIHED = 448.6750 1-4 NB = 113.8183 1-4 EEL = -1363.7787 VDWAALS = 7038.6264 EELEC = -52548.5280 EHBOND = 0.0000 RESTRAINT = 38.6023 EAMBER (non-restraint) = -46019.6144 Ewald error estimate: 0.2160E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14000 TIME(PS) = 28.000 TEMP(K) = 202.05 PRESS = 0.0 Etot = -41758.1734 EKtot = 4157.0375 EPtot = -45915.2109 BOND = 94.6603 ANGLE = 209.2911 DIHED = 447.8038 1-4 NB = 110.7558 1-4 EEL = -1352.8898 VDWAALS = 7231.6140 EELEC = -52690.9043 EHBOND = 0.0000 RESTRAINT = 34.4581 EAMBER (non-restraint) = -45949.6691 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14500 TIME(PS) = 29.000 TEMP(K) = 212.55 PRESS = 0.0 Etot = -41350.5535 EKtot = 4373.0968 EPtot = -45723.6503 BOND = 95.4352 ANGLE = 215.9474 DIHED = 450.8934 1-4 NB = 113.9075 1-4 EEL = -1358.1001 VDWAALS = 6941.4022 EELEC = -52219.5977 EHBOND = 0.0000 RESTRAINT = 36.4618 EAMBER (non-restraint) = -45760.1121 Ewald error estimate: 0.1988E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15000 TIME(PS) = 30.000 TEMP(K) = 217.25 PRESS = 0.0 Etot = -41104.6407 EKtot = 4469.8255 EPtot = -45574.4662 BOND = 96.8058 ANGLE = 214.9469 DIHED = 460.2204 1-4 NB = 115.2916 1-4 EEL = -1342.5651 VDWAALS = 6854.2997 EELEC = -52011.8461 EHBOND = 0.0000 RESTRAINT = 38.3805 EAMBER (non-restraint) = -45612.8467 Ewald error estimate: 0.1013E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15500 TIME(PS) = 31.000 TEMP(K) = 223.94 PRESS = 0.0 Etot = -40763.3372 EKtot = 4607.4945 EPtot = -45370.8317 BOND = 107.3606 ANGLE = 242.2895 DIHED = 457.4779 1-4 NB = 122.2509 1-4 EEL = -1359.6475 VDWAALS = 6626.2291 EELEC = -51600.4341 EHBOND = 0.0000 RESTRAINT = 33.6421 EAMBER (non-restraint) = -45404.4738 Ewald error estimate: 0.7369E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16000 TIME(PS) = 32.000 TEMP(K) = 234.02 PRESS = 0.0 Etot = -40378.1766 EKtot = 4814.9156 EPtot = -45193.0922 BOND = 111.6618 ANGLE = 231.4250 DIHED = 460.9706 1-4 NB = 114.2113 1-4 EEL = -1350.6125 VDWAALS = 6691.0310 EELEC = -51492.4038 EHBOND = 0.0000 RESTRAINT = 40.6244 EAMBER (non-restraint) = -45233.7166 Ewald error estimate: 0.3245E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16500 TIME(PS) = 33.000 TEMP(K) = 242.50 PRESS = 0.0 Etot = -40019.1049 EKtot = 4989.2964 EPtot = -45008.4012 BOND = 110.6147 ANGLE = 237.3817 DIHED = 464.2366 1-4 NB = 122.5446 1-4 EEL = -1325.3038 VDWAALS = 6677.0440 EELEC = -51335.1399 EHBOND = 0.0000 RESTRAINT = 40.2208 EAMBER (non-restraint) = -45048.6220 Ewald error estimate: 0.2766E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17000 TIME(PS) = 34.000 TEMP(K) = 244.36 PRESS = 0.0 Etot = -39797.8363 EKtot = 5027.5528 EPtot = -44825.3892 BOND = 112.2013 ANGLE = 249.2172 DIHED = 467.7842 1-4 NB = 118.1931 1-4 EEL = -1353.5301 VDWAALS = 6654.8153 EELEC = -51118.8981 EHBOND = 0.0000 RESTRAINT = 44.8279 EAMBER (non-restraint) = -44870.2170 Ewald error estimate: 0.5719E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 17500 TIME(PS) = 35.000 TEMP(K) = 248.88 PRESS = 0.0 Etot = -39534.2993 EKtot = 5120.6043 EPtot = -44654.9036 BOND = 117.8050 ANGLE = 248.5901 DIHED = 459.7822 1-4 NB = 117.0482 1-4 EEL = -1363.5519 VDWAALS = 6537.2941 EELEC = -50816.1894 EHBOND = 0.0000 RESTRAINT = 44.3180 EAMBER (non-restraint) = -44699.2216 Ewald error estimate: 0.5421E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18000 TIME(PS) = 36.000 TEMP(K) = 259.60 PRESS = 0.0 Etot = -38973.7589 EKtot = 5341.1068 EPtot = -44314.8657 BOND = 126.5400 ANGLE = 244.5586 DIHED = 460.8000 1-4 NB = 118.9007 1-4 EEL = -1338.4535 VDWAALS = 6443.4541 EELEC = -50414.8206 EHBOND = 0.0000 RESTRAINT = 44.1551 EAMBER (non-restraint) = -44359.0208 Ewald error estimate: 0.3721E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 18500 TIME(PS) = 37.000 TEMP(K) = 271.41 PRESS = 0.0 Etot = -38497.6185 EKtot = 5584.0788 EPtot = -44081.6973 BOND = 115.9218 ANGLE = 232.9654 DIHED = 470.7323 1-4 NB = 117.3445 1-4 EEL = -1353.0992 VDWAALS = 6207.7145 EELEC = -49919.9696 EHBOND = 0.0000 RESTRAINT = 46.6931 EAMBER (non-restraint) = -44128.3904 Ewald error estimate: 0.3629E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19000 TIME(PS) = 38.000 TEMP(K) = 270.98 PRESS = 0.0 Etot = -38231.7478 EKtot = 5575.1664 EPtot = -43806.9141 BOND = 128.0887 ANGLE = 243.1104 DIHED = 458.6013 1-4 NB = 114.2905 1-4 EEL = -1357.2469 VDWAALS = 6093.6172 EELEC = -49535.4141 EHBOND = 0.0000 RESTRAINT = 48.0387 EAMBER (non-restraint) = -43854.9529 Ewald error estimate: 0.6469E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 19500 TIME(PS) = 39.000 TEMP(K) = 283.29 PRESS = 0.0 Etot = -37700.1325 EKtot = 5828.4888 EPtot = -43528.6213 BOND = 127.2401 ANGLE = 270.3228 DIHED = 457.9561 1-4 NB = 112.7805 1-4 EEL = -1363.5612 VDWAALS = 6118.0879 EELEC = -49293.5324 EHBOND = 0.0000 RESTRAINT = 42.0849 EAMBER (non-restraint) = -43570.7062 Ewald error estimate: 0.2666E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20000 TIME(PS) = 40.000 TEMP(K) = 284.85 PRESS = 0.0 Etot = -37381.1955 EKtot = 5860.5913 EPtot = -43241.7868 BOND = 121.9493 ANGLE = 258.6504 DIHED = 474.2510 1-4 NB = 118.1197 1-4 EEL = -1332.8469 VDWAALS = 5878.4570 EELEC = -48807.8408 EHBOND = 0.0000 RESTRAINT = 47.4735 EAMBER (non-restraint) = -43289.2603 Ewald error estimate: 0.1829E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 20500 TIME(PS) = 41.000 TEMP(K) = 291.24 PRESS = 0.0 Etot = -36957.3066 EKtot = 5992.0970 EPtot = -42949.4036 BOND = 130.5520 ANGLE = 272.8650 DIHED = 483.2532 1-4 NB = 117.6922 1-4 EEL = -1340.7075 VDWAALS = 5943.2508 EELEC = -48603.8581 EHBOND = 0.0000 RESTRAINT = 47.5488 EAMBER (non-restraint) = -42996.9525 Ewald error estimate: 0.3192E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21000 TIME(PS) = 42.000 TEMP(K) = 292.13 PRESS = 0.0 Etot = -36921.3480 EKtot = 6010.3801 EPtot = -42931.7281 BOND = 130.6068 ANGLE = 272.6146 DIHED = 464.6916 1-4 NB = 121.2661 1-4 EEL = -1363.1414 VDWAALS = 5603.9200 EELEC = -48212.6777 EHBOND = 0.0000 RESTRAINT = 50.9919 EAMBER (non-restraint) = -42982.7200 Ewald error estimate: 0.1830E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 21500 TIME(PS) = 43.000 TEMP(K) = 293.73 PRESS = 0.0 Etot = -36726.3549 EKtot = 6043.3762 EPtot = -42769.7310 BOND = 133.3245 ANGLE = 259.6312 DIHED = 460.1456 1-4 NB = 115.0147 1-4 EEL = -1358.3035 VDWAALS = 5468.0915 EELEC = -47894.0749 EHBOND = 0.0000 RESTRAINT = 46.4399 EAMBER (non-restraint) = -42816.1709 Ewald error estimate: 0.3960E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22000 TIME(PS) = 44.000 TEMP(K) = 296.57 PRESS = 0.0 Etot = -36752.1441 EKtot = 6101.7583 EPtot = -42853.9023 BOND = 143.8210 ANGLE = 289.1370 DIHED = 460.5097 1-4 NB = 113.9547 1-4 EEL = -1367.4098 VDWAALS = 5574.7126 EELEC = -48116.5903 EHBOND = 0.0000 RESTRAINT = 47.9628 EAMBER (non-restraint) = -42901.8652 Ewald error estimate: 0.3147E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 22500 TIME(PS) = 45.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -36647.2605 EKtot = 6182.1992 EPtot = -42829.4596 BOND = 110.0395 ANGLE = 253.4572 DIHED = 471.5504 1-4 NB = 119.2514 1-4 EEL = -1340.0977 VDWAALS = 5507.1042 EELEC = -47995.0783 EHBOND = 0.0000 RESTRAINT = 44.3137 EAMBER (non-restraint) = -42873.7733 Ewald error estimate: 0.3261E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23000 TIME(PS) = 46.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -36447.3993 EKtot = 6199.3121 EPtot = -42646.7115 BOND = 117.7746 ANGLE = 279.0237 DIHED = 467.8638 1-4 NB = 122.4038 1-4 EEL = -1347.1073 VDWAALS = 5475.0427 EELEC = -47807.3514 EHBOND = 0.0000 RESTRAINT = 45.6387 EAMBER (non-restraint) = -42692.3502 Ewald error estimate: 0.4863E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 23500 TIME(PS) = 47.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -36458.8453 EKtot = 6248.8647 EPtot = -42707.7100 BOND = 124.7993 ANGLE = 278.4123 DIHED = 456.9316 1-4 NB = 120.5369 1-4 EEL = -1359.1014 VDWAALS = 5430.8522 EELEC = -47804.6036 EHBOND = 0.0000 RESTRAINT = 44.4626 EAMBER (non-restraint) = -42752.1727 Ewald error estimate: 0.4099E-04 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24000 TIME(PS) = 48.000 TEMP(K) = 298.88 PRESS = 0.0 Etot = -36388.6511 EKtot = 6149.3599 EPtot = -42538.0110 BOND = 126.6970 ANGLE = 279.5136 DIHED = 459.0180 1-4 NB = 118.0395 1-4 EEL = -1352.5260 VDWAALS = 5347.9731 EELEC = -47570.3232 EHBOND = 0.0000 RESTRAINT = 53.5971 EAMBER (non-restraint) = -42591.6081 Ewald error estimate: 0.3158E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 24500 TIME(PS) = 49.000 TEMP(K) = 296.03 PRESS = 0.0 Etot = -36461.7615 EKtot = 6090.6552 EPtot = -42552.4168 BOND = 125.9192 ANGLE = 279.5259 DIHED = 473.9579 1-4 NB = 115.0008 1-4 EEL = -1358.1443 VDWAALS = 5304.4120 EELEC = -47541.5170 EHBOND = 0.0000 RESTRAINT = 48.4288 EAMBER (non-restraint) = -42600.8456 Ewald error estimate: 0.3338E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -36595.9198 EKtot = 6200.8260 EPtot = -42796.7459 BOND = 149.8002 ANGLE = 269.5879 DIHED = 472.7070 1-4 NB = 111.6110 1-4 EEL = -1358.2084 VDWAALS = 5477.0764 EELEC = -47966.9487 EHBOND = 0.0000 RESTRAINT = 47.6287 EAMBER (non-restraint) = -42844.3746 Ewald error estimate: 0.4858E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 25000 S T E P S NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 175.08 PRESS = 0.0 Etot = -42455.4095 EKtot = 3602.0777 EPtot = -46057.4873 BOND = 87.3037 ANGLE = 195.5860 DIHED = 449.3516 1-4 NB = 113.6369 1-4 EEL = -1355.5847 VDWAALS = 7130.2680 EELEC = -52708.5435 EHBOND = 0.0000 RESTRAINT = 30.4947 EAMBER (non-restraint) = -46087.9819 Ewald error estimate: 0.2041E-03 ------------------------------------------------------------------------------ NMR restraints: Bond = 0.000 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S NSTEP = 25000 TIME(PS) = 50.000 TEMP(K) = 96.58 PRESS = 0.0 Etot = 4174.7181 EKtot = 1987.1374 EPtot = 2207.8460 BOND = 34.7816 ANGLE = 56.7934 DIHED = 15.8311 1-4 NB = 4.7385 1-4 EEL = 8.4354 VDWAALS = 1073.1713 EELEC = 3143.8399 EHBOND = 0.0000 RESTRAINT = 13.4341 EAMBER (non-restraint) = 2194.4119 Ewald error estimate: 0.1478E-03 ------------------------------------------------------------------------------ NMR restraints on final step: -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 126.75 (99.50% of List ) | Other 0.63 ( 0.50% of List ) | List time 127.38 ( 5.46% of Nonbo) | Short_ene time 1975.45 (99.54% of Direc) | Other 9.13 ( 0.46% of Direc) | Direct Ewald time 1984.59 (90.06% of Ewald) | Adjust Ewald time 12.01 ( 0.54% of Ewald) | Fill Bspline coeffs 10.40 ( 5.27% of Recip) | Fill charge grid 27.42 (13.89% of Recip) | Scalar sum 39.88 (20.20% of Recip) | Grad sum 49.76 (25.21% of Recip) | FFT time 69.90 (35.41% of Recip) | Other 0.02 ( 0.01% of Recip) | Recip Ewald time 197.39 ( 8.96% of Ewald) | Force Adjust 0.45 ( 0.02% of Ewald) | Virial junk 0.95 ( 0.04% of Ewald) | Other 8.16 ( 0.37% of Ewald) | Ewald time 2203.57 (94.53% of Nonbo) | Nonbond force 2330.97 (99.73% of Force) | Bond/Angle/Dihedral 6.06 ( 0.26% of Force) | Other 0.28 ( 0.01% of Force) | Force time 2337.30 (96.59% of Runmd) | Shake time 8.44 ( 0.35% of Runmd) | Verlet update time 73.58 ( 3.04% of Runmd) | Other 0.45 ( 0.02% of Runmd) | Runmd Time 2419.78 (100.0% of Total) | Total time 2419.84 (100.0% of ALL ) | Number of list builds : 1432 | Highest rstack allocated: 672004 | Highest istack allocated: 13418 | Final Performance Info: | ----------------------------------------------------- | Average timings for all steps: | Elapsed(s) = 2419.78 Per Step(ms) = 96.79 | ns/day = 1.79 seconds/ns = 48395.67 | ----------------------------------------------------- | Job began at 09:46:35.684 on 05/07/2026 | Setup done at 09:46:35.743 on 05/07/2026 | Run done at 10:26:55.526 on 05/07/2026 | wallclock() was called 1102965 times |3D-RISM memory allocation summary |Type Maximum Current |Integer 0.00000 GB 0.00000 GB |Real 0.00000 GB 0.00000 GB |Logical 0.00000 GB 0.00000 GB |Character 0.00000 GB 0.00000 GB |--------------------------------------- |Total 0.00000 GB 0.00000 GB