------------------------------------------------------- Amber 24 SANDER 2024 ------------------------------------------------------- | Run on 05/06/2026 at 15:50:14 | Executable path: sander | Working directory: /media/D/Kutatás/Smart University/AMBER | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: 1_Min.in | MDOUT: 1_Min.out |INPCRD: 1_Min_rest.rst7 | PARM: 1RDE.prmtop |RESTRT: 1_Min.rst7 | REFC: refc | MDVEL: mdvel | MDFRC: mdfrc | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo | MTMD: mtmd |INPDIP: inpdip |RSTDIP: rstdip |INPTRA: inptraj Here is the input file: Unrestrained minimization &cntrl imin=1, ntmin=1, maxcyc=5000, ncyc=2500, ntb=1, cut=10.0, ntr=0, / `` -------------------------------------------------------------------------------- 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 1852233 | Hollerith 43514 | Integer 483566 | Max Pairs 9274521 | nblistReal 161016 | nblist Int 525194 | Total 56067 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 -------------------------------------------------------------------------------- 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 = 50, ntrx = 1, ntwr = 1 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 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 = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 5000, ncyc = 2500, ntmin = 1 dx0 = 0.01000, drms = 0.00010 Extra-points options: frameon = 1, chngmask= 1 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 0 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 | 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 | INFO: Old style inpcrd file read -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 3229 Sum of charges from parm topology file = 0.00001776 Forcing neutrality... -------------------------------------------------------------------------------- 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 --------------------------------------------------- | Local SIZE OF NONBOND LIST = 4976324 | TOTAL SIZE OF NONBOND LIST = 4976324 NSTEP ENERGY RMS GMAX NAME NUMBER 1 -5.7502E+04 3.1663E-01 1.3950E+01 O 13111 BOND = 11356.0121 ANGLE = 93.5556 DIHED = 433.0434 VDWAALS = 14727.1449 EEL = -82880.4452 HBOND = 0.0000 1-4 VDW = 110.9955 1-4 EEL = -1342.5850 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 50 -5.7532E+04 1.6342E-01 4.4894E+00 H2 5101 BOND = 11358.5085 ANGLE = 99.3072 DIHED = 431.9984 VDWAALS = 14733.0826 EEL = -82917.4687 HBOND = 0.0000 1-4 VDW = 108.8037 1-4 EEL = -1345.9547 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 100 -5.7550E+04 1.0886E-01 2.6870E+00 H1 5100 BOND = 11363.1175 ANGLE = 99.7196 DIHED = 430.3502 VDWAALS = 14737.0909 EEL = -82942.0401 HBOND = 0.0000 1-4 VDW = 107.9687 1-4 EEL = -1346.2411 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 150 -5.7564E+04 1.2330E-01 4.4624E+00 P 358 BOND = 11366.6935 ANGLE = 99.6340 DIHED = 428.8451 VDWAALS = 14740.4068 EEL = -82961.0161 HBOND = 0.0000 1-4 VDW = 107.3942 1-4 EEL = -1346.3520 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 200 -5.7577E+04 8.8019E-02 3.2331E+00 P 358 BOND = 11368.0568 ANGLE = 99.4073 DIHED = 427.5508 VDWAALS = 14743.5227 EEL = -82975.7260 HBOND = 0.0000 1-4 VDW = 106.9291 1-4 EEL = -1346.4578 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 250 -5.7587E+04 1.0231E-01 7.0960E+00 P 358 BOND = 11370.6128 ANGLE = 99.2278 DIHED = 426.4020 VDWAALS = 14746.7281 EEL = -82990.3057 HBOND = 0.0000 1-4 VDW = 106.5471 1-4 EEL = -1346.5709 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 300 -5.7596E+04 2.5216E-01 2.4729E+01 P 358 BOND = 11372.9574 ANGLE = 98.9842 DIHED = 425.4386 VDWAALS = 14749.9622 EEL = -83003.1564 HBOND = 0.0000 1-4 VDW = 106.2462 1-4 EEL = -1346.7190 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 350 -5.7605E+04 1.2963E-01 1.1205E+01 P 358 BOND = 11375.6983 ANGLE = 99.1659 DIHED = 424.5179 VDWAALS = 14753.4765 EEL = -83016.8256 HBOND = 0.0000 1-4 VDW = 105.9737 1-4 EEL = -1346.7780 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 400 -5.7612E+04 2.4205E-01 2.1865E+01 P 358 BOND = 11378.4269 ANGLE = 99.2005 DIHED = 423.7376 VDWAALS = 14757.0185 EEL = -83029.0318 HBOND = 0.0000 1-4 VDW = 105.7391 1-4 EEL = -1346.8913 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 450 -5.7619E+04 6.6723E-02 1.7518E+00 P 358 BOND = 11379.8128 ANGLE = 98.8110 DIHED = 423.0852 VDWAALS = 14760.5496 EEL = -83039.7124 HBOND = 0.0000 1-4 VDW = 105.6227 1-4 EEL = -1347.1089 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 500 -5.7625E+04 1.1983E-01 8.1629E+00 P 358 BOND = 11381.9178 ANGLE = 98.6644 DIHED = 422.4458 VDWAALS = 14764.3877 EEL = -83051.0358 HBOND = 0.0000 1-4 VDW = 105.5160 1-4 EEL = -1347.3221 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 550 -5.7632E+04 8.6025E-02 4.1995E+00 P 65 BOND = 11384.6783 ANGLE = 98.6157 DIHED = 421.8462 VDWAALS = 14768.3138 EEL = -83062.8916 HBOND = 0.0000 1-4 VDW = 105.3027 1-4 EEL = -1347.4551 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 600 -5.7637E+04 1.5343E-01 1.0825E+01 P 65 BOND = 11387.3328 ANGLE = 98.5043 DIHED = 421.3152 VDWAALS = 14772.2267 EEL = -83073.9425 HBOND = 0.0000 1-4 VDW = 105.1332 1-4 EEL = -1347.6268 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 650 -5.7643E+04 2.2070E-01 1.8946E+01 P 65 BOND = 11390.0218 ANGLE = 98.3612 DIHED = 420.8193 VDWAALS = 14776.2000 EEL = -83085.1966 HBOND = 0.0000 1-4 VDW = 104.9792 1-4 EEL = -1347.8245 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 700 -5.7648E+04 6.4898E-02 2.8527E+00 P 65 BOND = 11391.3315 ANGLE = 98.2950 DIHED = 420.3653 VDWAALS = 14780.1707 EEL = -83095.1586 HBOND = 0.0000 1-4 VDW = 105.1079 1-4 EEL = -1348.1338 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 750 -5.7653E+04 1.8783E-01 1.4854E+01 P 65 BOND = 11393.5786 ANGLE = 98.2495 DIHED = 419.9252 VDWAALS = 14784.1611 EEL = -83105.7027 HBOND = 0.0000 1-4 VDW = 105.1529 1-4 EEL = -1348.3862 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 800 -5.7658E+04 1.0270E-01 9.1702E+00 P 65 BOND = 11396.3603 ANGLE = 98.0327 DIHED = 419.5220 VDWAALS = 14787.9640 EEL = -83116.3675 HBOND = 0.0000 1-4 VDW = 104.8819 1-4 EEL = -1348.5661 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 850 -5.7663E+04 1.5924E-01 1.5721E+01 P 65 BOND = 11398.8255 ANGLE = 97.8654 DIHED = 419.1473 VDWAALS = 14791.5298 EEL = -83126.3559 HBOND = 0.0000 1-4 VDW = 104.7947 1-4 EEL = -1348.7633 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 900 -5.7668E+04 8.0207E-02 6.3092E+00 P 65 BOND = 11400.2410 ANGLE = 97.8909 DIHED = 418.7757 VDWAALS = 14795.0577 EEL = -83135.7365 HBOND = 0.0000 1-4 VDW = 104.8856 1-4 EEL = -1349.0442 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 950 -5.7672E+04 1.4986E-01 1.2896E+01 P 65 BOND = 11401.9473 ANGLE = 97.9587 DIHED = 418.4394 VDWAALS = 14798.3032 EEL = -83144.6011 HBOND = 0.0000 1-4 VDW = 104.8544 1-4 EEL = -1349.3028 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -5.7677E+04 6.1898E-02 3.7268E+00 P 65 BOND = 11404.2518 ANGLE = 97.6094 DIHED = 418.1252 VDWAALS = 14801.3356 EEL = -83153.5945 HBOND = 0.0000 1-4 VDW = 104.7455 1-4 EEL = -1349.4473 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1050 -5.7682E+04 1.2049E-01 1.1730E+01 P 65 BOND = 11406.3215 ANGLE = 97.4911 DIHED = 417.8126 VDWAALS = 14804.4399 EEL = -83162.7423 HBOND = 0.0000 1-4 VDW = 104.6576 1-4 EEL = -1349.6561 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1100 -5.7686E+04 1.7105E-01 1.8561E+01 P 65 BOND = 11408.3553 ANGLE = 97.3446 DIHED = 417.5138 VDWAALS = 14807.4353 EEL = -83171.5374 HBOND = 0.0000 1-4 VDW = 104.5994 1-4 EEL = -1349.8472 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1150 -5.7691E+04 5.6429E-02 2.4027E+00 P 65 BOND = 11409.5781 ANGLE = 97.3163 DIHED = 417.2147 VDWAALS = 14810.2992 EEL = -83179.7191 HBOND = 0.0000 1-4 VDW = 104.6691 1-4 EEL = -1350.0445 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1200 -5.7695E+04 1.4657E-01 1.4930E+01 P 65 BOND = 11411.0982 ANGLE = 97.3678 DIHED = 416.9201 VDWAALS = 14813.0336 EEL = -83187.8591 HBOND = 0.0000 1-4 VDW = 104.6553 1-4 EEL = -1350.2484 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1250 -5.7699E+04 2.1687E-01 2.1868E+01 P 65 BOND = 11412.5212 ANGLE = 97.4254 DIHED = 416.6508 VDWAALS = 14815.3478 EEL = -83195.1769 HBOND = 0.0000 1-4 VDW = 104.6225 1-4 EEL = -1350.4372 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1300 -5.7703E+04 1.2999E-01 1.1801E+01 P 65 BOND = 11414.6744 ANGLE = 96.7881 DIHED = 416.4030 VDWAALS = 14817.2904 EEL = -83202.6483 HBOND = 0.0000 1-4 VDW = 104.5599 1-4 EEL = -1350.4972 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1350 -5.7708E+04 1.7384E-01 1.8647E+01 P 65 BOND = 11416.0077 ANGLE = 96.8652 DIHED = 416.1530 VDWAALS = 14818.9760 EEL = -83209.5633 HBOND = 0.0000 1-4 VDW = 104.4245 1-4 EEL = -1350.6953 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1400 -5.7713E+04 6.3826E-02 3.7713E+00 H2 12493 BOND = 11416.9468 ANGLE = 96.7335 DIHED = 415.8913 VDWAALS = 14820.2247 EEL = -83216.5665 HBOND = 0.0000 1-4 VDW = 104.5091 1-4 EEL = -1350.8037 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1450 -5.7718E+04 1.6626E-01 1.7689E+01 P 65 BOND = 11418.1977 ANGLE = 96.6215 DIHED = 415.6395 VDWAALS = 14821.1312 EEL = -83223.3120 HBOND = 0.0000 1-4 VDW = 104.5549 1-4 EEL = -1350.9028 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1500 -5.7723E+04 5.6678E-02 2.3752E+00 P 65 BOND = 11419.3392 ANGLE = 96.4025 DIHED = 415.4356 VDWAALS = 14821.8751 EEL = -83229.4376 HBOND = 0.0000 1-4 VDW = 104.4367 1-4 EEL = -1351.0199 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1550 -5.7727E+04 1.3324E-01 1.4288E+01 P 65 BOND = 11420.5783 ANGLE = 96.2308 DIHED = 415.2355 VDWAALS = 14822.7449 EEL = -83235.5236 HBOND = 0.0000 1-4 VDW = 104.3608 1-4 EEL = -1351.1250 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1600 -5.7732E+04 1.9471E-01 2.1888E+01 P 65 BOND = 11421.7878 ANGLE = 96.0757 DIHED = 415.0495 VDWAALS = 14823.9604 EEL = -83241.6168 HBOND = 0.0000 1-4 VDW = 104.3164 1-4 EEL = -1351.2237 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1650 -5.7736E+04 8.3957E-02 7.4159E+00 P 65 BOND = 11422.3425 ANGLE = 95.9854 DIHED = 414.8539 VDWAALS = 14825.6646 EEL = -83247.7771 HBOND = 0.0000 1-4 VDW = 104.4074 1-4 EEL = -1351.2941 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1700 -5.7740E+04 1.9159E-01 1.9819E+01 P 65 BOND = 11423.5754 ANGLE = 95.8325 DIHED = 414.6782 VDWAALS = 14827.7071 EEL = -83254.4628 HBOND = 0.0000 1-4 VDW = 104.4686 1-4 EEL = -1351.3518 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1750 -5.7743E+04 4.9140E-02 1.9103E+00 P 65 BOND = 11424.5512 ANGLE = 95.7262 DIHED = 414.5355 VDWAALS = 14829.8987 EEL = -83260.8722 HBOND = 0.0000 1-4 VDW = 104.3451 1-4 EEL = -1351.5116 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1800 -5.7747E+04 1.3820E-01 1.5089E+01 P 65 BOND = 11425.9451 ANGLE = 95.5737 DIHED = 414.3884 VDWAALS = 14832.1934 EEL = -83267.4280 HBOND = 0.0000 1-4 VDW = 104.2986 1-4 EEL = -1351.6344 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1850 -5.7750E+04 5.0815E-02 2.4481E+00 P 65 BOND = 11426.9326 ANGLE = 95.4912 DIHED = 414.2291 VDWAALS = 14834.4532 EEL = -83273.9818 HBOND = 0.0000 1-4 VDW = 104.3536 1-4 EEL = -1351.7204 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1900 -5.7754E+04 1.2526E-01 1.1916E+01 P 65 BOND = 11428.3078 ANGLE = 95.3148 DIHED = 414.0771 VDWAALS = 14836.7332 EEL = -83280.6270 HBOND = 0.0000 1-4 VDW = 104.4178 1-4 EEL = -1351.7881 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 1950 -5.7757E+04 1.7895E-01 1.8717E+01 P 65 BOND = 11429.2846 ANGLE = 95.5534 DIHED = 413.9386 VDWAALS = 14839.0035 EEL = -83286.9214 HBOND = 0.0000 1-4 VDW = 104.3471 1-4 EEL = -1351.9681 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2000 -5.7760E+04 1.0482E-01 1.1066E+01 P 65 BOND = 11430.9504 ANGLE = 95.1131 DIHED = 413.8217 VDWAALS = 14841.2326 EEL = -83293.4905 HBOND = 0.0000 1-4 VDW = 104.3355 1-4 EEL = -1352.0573 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2050 -5.7763E+04 1.7910E-01 1.6908E+01 P 65 BOND = 11432.6508 ANGLE = 94.8083 DIHED = 413.6960 VDWAALS = 14843.4702 EEL = -83300.1306 HBOND = 0.0000 1-4 VDW = 104.3954 1-4 EEL = -1352.1141 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2100 -5.7766E+04 2.1569E-01 2.4565E+01 P 65 BOND = 11433.9009 ANGLE = 94.9345 DIHED = 413.5795 VDWAALS = 14845.7790 EEL = -83306.3320 HBOND = 0.0000 1-4 VDW = 104.3088 1-4 EEL = -1352.2945 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2150 -5.7769E+04 1.2822E-01 1.3142E+01 P 65 BOND = 11434.6522 ANGLE = 95.0969 DIHED = 413.4376 VDWAALS = 14848.1684 EEL = -83312.8019 HBOND = 0.0000 1-4 VDW = 104.3658 1-4 EEL = -1352.3876 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2200 -5.7773E+04 6.1656E-02 5.2755E+00 P 65 BOND = 11436.1370 ANGLE = 94.8288 DIHED = 413.3396 VDWAALS = 14850.4912 EEL = -83319.2050 HBOND = 0.0000 1-4 VDW = 104.3615 1-4 EEL = -1352.4884 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2250 -5.7775E+04 7.3195E-02 6.3195E+00 P 65 BOND = 11437.5591 ANGLE = 94.6735 DIHED = 413.2362 VDWAALS = 14852.9707 EEL = -83325.6227 HBOND = 0.0000 1-4 VDW = 104.3903 1-4 EEL = -1352.5682 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2300 -5.7778E+04 4.9619E-02 3.1105E+00 P 65 BOND = 11438.7524 ANGLE = 94.7288 DIHED = 413.1311 VDWAALS = 14855.6729 EEL = -83332.0909 HBOND = 0.0000 1-4 VDW = 104.3906 1-4 EEL = -1352.6768 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2350 -5.7781E+04 9.5958E-02 9.8323E+00 P 65 BOND = 11440.1895 ANGLE = 94.6346 DIHED = 413.0337 VDWAALS = 14858.4595 EEL = -83338.6119 HBOND = 0.0000 1-4 VDW = 104.4290 1-4 EEL = -1352.7467 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2400 -5.7783E+04 1.4124E-01 1.3857E+01 P 65 BOND = 11441.3866 ANGLE = 94.8255 DIHED = 412.9440 VDWAALS = 14861.4016 EEL = -83345.0919 HBOND = 0.0000 1-4 VDW = 104.3736 1-4 EEL = -1352.8933 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2450 -5.7786E+04 7.4601E-02 7.3236E+00 P 65 BOND = 11443.1171 ANGLE = 94.4495 DIHED = 412.8705 VDWAALS = 14864.3518 EEL = -83351.8478 HBOND = 0.0000 1-4 VDW = 104.3987 1-4 EEL = -1352.9616 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2500 -5.7788E+04 1.2896E-01 1.2163E+01 P 65 BOND = 11444.3329 ANGLE = 94.6126 DIHED = 412.7988 VDWAALS = 14867.1574 EEL = -83357.9565 HBOND = 0.0000 1-4 VDW = 104.3230 1-4 EEL = -1353.1118 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2550 -5.7844E+04 2.2782E-01 7.4215E+00 O 12667 BOND = 11493.5853 ANGLE = 94.1129 DIHED = 411.0476 VDWAALS = 14954.3863 EEL = -83546.3922 HBOND = 0.0000 1-4 VDW = 104.5042 1-4 EEL = -1354.8198 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2600 -5.7856E+04 1.5743E-01 5.1716E+00 O 12667 BOND = 11487.5810 ANGLE = 93.9287 DIHED = 411.1663 VDWAALS = 14960.9026 EEL = -83559.9887 HBOND = 0.0000 1-4 VDW = 104.5925 1-4 EEL = -1354.2097 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2650 -5.7866E+04 2.0309E-01 7.0297E+00 O 7127 BOND = 11488.2202 ANGLE = 94.1525 DIHED = 411.2768 VDWAALS = 14963.0924 EEL = -83572.9786 HBOND = 0.0000 1-4 VDW = 104.6901 1-4 EEL = -1354.0179 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2700 -5.7877E+04 1.6894E-01 5.6283E+00 O 7127 BOND = 11506.9117 ANGLE = 94.3904 DIHED = 411.3537 VDWAALS = 14969.2203 EEL = -83609.2501 HBOND = 0.0000 1-4 VDW = 104.5629 1-4 EEL = -1353.9014 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2750 -5.7884E+04 1.1848E-01 5.1648E+00 O 7127 BOND = 11506.4702 ANGLE = 94.6622 DIHED = 411.4162 VDWAALS = 14975.7946 EEL = -83622.5217 HBOND = 0.0000 1-4 VDW = 104.3138 1-4 EEL = -1354.0348 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2800 -5.7894E+04 5.6982E-02 1.6230E+00 O 7127 BOND = 11507.6637 ANGLE = 94.6590 DIHED = 411.4790 VDWAALS = 14987.6014 EEL = -83645.7204 HBOND = 0.0000 1-4 VDW = 104.2320 1-4 EEL = -1353.8563 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2850 -5.7919E+04 9.1297E-02 2.9357E+00 O 7127 BOND = 11522.3625 ANGLE = 95.2242 DIHED = 411.4609 VDWAALS = 15016.7923 EEL = -83715.5759 HBOND = 0.0000 1-4 VDW = 104.0377 1-4 EEL = -1353.4251 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2900 -5.7927E+04 1.2168E-01 5.4450E+00 O 7127 BOND = 11529.4154 ANGLE = 94.9812 DIHED = 411.4957 VDWAALS = 15029.1845 EEL = -83743.1997 HBOND = 0.0000 1-4 VDW = 104.1006 1-4 EEL = -1353.2549 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 2950 -5.7932E+04 1.4362E-01 4.3569E+00 C4 448 BOND = 11528.3674 ANGLE = 95.0236 DIHED = 411.5390 VDWAALS = 15034.9831 EEL = -83752.2536 HBOND = 0.0000 1-4 VDW = 103.7317 1-4 EEL = -1353.2112 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3000 -5.7941E+04 3.5227E-01 8.8716E+00 P 65 BOND = 11545.1184 ANGLE = 95.1532 DIHED = 411.6682 VDWAALS = 15056.4479 EEL = -83800.2556 HBOND = 0.0000 1-4 VDW = 104.0943 1-4 EEL = -1353.2192 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3050 -5.7957E+04 1.4654E-01 5.0378E+00 H1 6760 BOND = 11552.0975 ANGLE = 94.4644 DIHED = 411.8294 VDWAALS = 15080.3932 EEL = -83847.3847 HBOND = 0.0000 1-4 VDW = 104.1276 1-4 EEL = -1352.4713 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3100 -5.7966E+04 2.5592E-01 9.3957E+00 O 11623 BOND = 11559.0722 ANGLE = 94.8551 DIHED = 412.0677 VDWAALS = 15082.8496 EEL = -83866.0153 HBOND = 0.0000 1-4 VDW = 104.0411 1-4 EEL = -1352.6734 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3150 -5.7973E+04 2.0944E-01 8.6843E+00 P 65 BOND = 11561.1363 ANGLE = 94.4653 DIHED = 412.2313 VDWAALS = 15092.2436 EEL = -83884.9693 HBOND = 0.0000 1-4 VDW = 104.0766 1-4 EEL = -1352.6676 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3200 -5.7981E+04 1.9092E-01 1.1989E+01 H1 11904 BOND = 11569.4610 ANGLE = 94.7973 DIHED = 412.4999 VDWAALS = 15107.9658 EEL = -83918.1019 HBOND = 0.0000 1-4 VDW = 104.1555 1-4 EEL = -1352.1273 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3250 -5.7990E+04 3.3074E-01 1.0169E+01 P 65 BOND = 11573.6844 ANGLE = 95.3177 DIHED = 412.8840 VDWAALS = 15117.6435 EEL = -83941.6078 HBOND = 0.0000 1-4 VDW = 104.1098 1-4 EEL = -1352.3147 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3300 -5.7995E+04 5.9408E-02 1.3412E+00 H2 6509 BOND = 11572.0605 ANGLE = 94.8573 DIHED = 412.9781 VDWAALS = 15117.4475 EEL = -83944.8617 HBOND = 0.0000 1-4 VDW = 104.2883 1-4 EEL = -1352.1933 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3350 -5.8014E+04 1.4897E-01 4.5449E+00 C4 378 BOND = 11581.7419 ANGLE = 95.4251 DIHED = 413.8684 VDWAALS = 15142.4244 EEL = -83999.4049 HBOND = 0.0000 1-4 VDW = 104.3185 1-4 EEL = -1351.8767 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3400 -5.8026E+04 1.2401E-01 3.2674E+00 P 65 BOND = 11589.4113 ANGLE = 95.7408 DIHED = 414.3782 VDWAALS = 15159.5600 EEL = -84037.2962 HBOND = 0.0000 1-4 VDW = 104.4184 1-4 EEL = -1351.8283 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3450 -5.8036E+04 1.3183E-01 2.6293E+00 C4 25 BOND = 11592.3133 ANGLE = 95.7476 DIHED = 414.8048 VDWAALS = 15165.8633 EEL = -84057.8803 HBOND = 0.0000 1-4 VDW = 104.5627 1-4 EEL = -1351.6933 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3500 -5.8046E+04 1.2932E-01 3.2765E+00 C3' 189 BOND = 11596.1305 ANGLE = 95.7861 DIHED = 415.2145 VDWAALS = 15175.8655 EEL = -84081.8166 HBOND = 0.0000 1-4 VDW = 104.5866 1-4 EEL = -1351.6749 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3550 -5.8054E+04 7.8315E-02 2.1179E+00 O 11555 BOND = 11601.9366 ANGLE = 95.7449 DIHED = 415.7075 VDWAALS = 15188.1675 EEL = -84108.1157 HBOND = 0.0000 1-4 VDW = 104.6025 1-4 EEL = -1351.7723 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3600 -5.8066E+04 2.7296E-01 1.2251E+01 O 6727 BOND = 11612.2731 ANGLE = 95.5129 DIHED = 417.0882 VDWAALS = 15214.6235 EEL = -84158.4410 HBOND = 0.0000 1-4 VDW = 104.7943 1-4 EEL = -1352.1596 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3650 -5.8074E+04 1.3511E-01 4.0392E+00 P 129 BOND = 11616.7113 ANGLE = 95.9551 DIHED = 417.9554 VDWAALS = 15225.8337 EEL = -84182.8915 HBOND = 0.0000 1-4 VDW = 104.7348 1-4 EEL = -1352.4106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3700 -5.8078E+04 9.7688E-02 2.6546E+00 C2 382 BOND = 11620.6519 ANGLE = 95.9683 DIHED = 418.3327 VDWAALS = 15232.5395 EEL = -84197.6604 HBOND = 0.0000 1-4 VDW = 104.8091 1-4 EEL = -1352.6851 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3750 -5.8084E+04 7.5376E-02 3.3679E+00 H2 3565 BOND = 11624.0509 ANGLE = 95.8398 DIHED = 418.9474 VDWAALS = 15240.4143 EEL = -84215.2171 HBOND = 0.0000 1-4 VDW = 104.8391 1-4 EEL = -1352.8335 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3800 -5.8096E+04 6.8452E-02 1.7332E+00 C6 371 BOND = 11630.6371 ANGLE = 95.8356 DIHED = 419.9745 VDWAALS = 15256.0722 EEL = -84249.8333 HBOND = 0.0000 1-4 VDW = 105.0068 1-4 EEL = -1353.5106 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3850 -5.8107E+04 7.7199E-02 2.9001E+00 P 129 BOND = 11637.1678 ANGLE = 95.9978 DIHED = 420.2526 VDWAALS = 15268.6551 EEL = -84279.9024 HBOND = 0.0000 1-4 VDW = 105.2436 1-4 EEL = -1354.3290 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3900 -5.8111E+04 1.0511E-01 6.6766E+00 P 129 BOND = 11639.8667 ANGLE = 95.9523 DIHED = 420.3643 VDWAALS = 15273.7323 EEL = -84291.1627 HBOND = 0.0000 1-4 VDW = 105.3053 1-4 EEL = -1354.5879 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 3950 -5.8116E+04 1.1503E-01 3.5061E+00 C4 378 BOND = 11644.3790 ANGLE = 95.9770 DIHED = 420.5304 VDWAALS = 15282.0613 EEL = -84309.0840 HBOND = 0.0000 1-4 VDW = 105.3354 1-4 EEL = -1354.7059 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4000 -5.8119E+04 2.4883E-01 7.8778E+00 C6 371 BOND = 11649.1584 ANGLE = 96.5223 DIHED = 420.6998 VDWAALS = 15288.1653 EEL = -84323.8827 HBOND = 0.0000 1-4 VDW = 105.4328 1-4 EEL = -1355.2540 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4050 -5.8125E+04 9.7845E-02 2.2692E+00 H1 6760 BOND = 11649.6314 ANGLE = 96.4163 DIHED = 420.7755 VDWAALS = 15292.7557 EEL = -84335.0491 HBOND = 0.0000 1-4 VDW = 105.4558 1-4 EEL = -1355.2046 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4100 -5.8132E+04 2.3404E-01 8.5364E+00 H1 8656 BOND = 11655.3671 ANGLE = 97.0169 DIHED = 421.0354 VDWAALS = 15307.8500 EEL = -84363.3645 HBOND = 0.0000 1-4 VDW = 105.5936 1-4 EEL = -1355.2325 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4150 -5.8137E+04 9.2561E-02 4.6367E+00 C6 371 BOND = 11656.7757 ANGLE = 96.7589 DIHED = 421.0997 VDWAALS = 15310.2172 EEL = -84371.8486 HBOND = 0.0000 1-4 VDW = 105.5475 1-4 EEL = -1355.1888 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4200 -5.8137E+04 1.2469E-01 6.7823E+00 C6 371 BOND = 11656.8051 ANGLE = 96.9172 DIHED = 421.1303 VDWAALS = 15311.2909 EEL = -84373.8666 HBOND = 0.0000 1-4 VDW = 105.5173 1-4 EEL = -1355.1386 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4250 -5.8146E+04 7.1719E-02 4.5713E+00 O 8655 BOND = 11663.2118 ANGLE = 97.3173 DIHED = 421.4737 VDWAALS = 15326.3276 EEL = -84404.5308 HBOND = 0.0000 1-4 VDW = 105.6271 1-4 EEL = -1355.5808 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4300 -5.8150E+04 4.5832E-01 1.6536E+01 O 8903 BOND = 11673.1439 ANGLE = 98.0696 DIHED = 422.0448 VDWAALS = 15343.7548 EEL = -84437.1155 HBOND = 0.0000 1-4 VDW = 105.9248 1-4 EEL = -1356.0729 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4350 -5.8158E+04 9.7478E-02 2.8169E+00 C2 443 BOND = 11674.3393 ANGLE = 98.4006 DIHED = 422.5447 VDWAALS = 15355.3199 EEL = -84458.6337 HBOND = 0.0000 1-4 VDW = 105.8581 1-4 EEL = -1355.9014 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4400 -5.8163E+04 5.3552E-02 2.0677E+00 H2 4173 BOND = 11679.1253 ANGLE = 98.5748 DIHED = 422.9587 VDWAALS = 15364.8112 EEL = -84478.5610 HBOND = 0.0000 1-4 VDW = 105.9583 1-4 EEL = -1355.4620 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4450 -5.8171E+04 6.3403E-02 1.8311E+00 O3' 454 BOND = 11686.2427 ANGLE = 98.8362 DIHED = 423.6835 VDWAALS = 15383.3105 EEL = -84514.6016 HBOND = 0.0000 1-4 VDW = 106.1889 1-4 EEL = -1355.0415 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4500 -5.8173E+04 1.0739E-01 3.6363E+00 C6 16 BOND = 11688.7209 ANGLE = 98.7494 DIHED = 423.7804 VDWAALS = 15387.1474 EEL = -84522.8310 HBOND = 0.0000 1-4 VDW = 106.3522 1-4 EEL = -1355.4012 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4550 -5.8177E+04 6.0065E-02 1.9225E+00 O3' 454 BOND = 11691.7228 ANGLE = 99.1292 DIHED = 424.0177 VDWAALS = 15393.0239 EEL = -84535.5670 HBOND = 0.0000 1-4 VDW = 106.3667 1-4 EEL = -1355.3344 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4600 -5.8181E+04 5.4781E-02 1.7370E+00 O 11835 BOND = 11696.6204 ANGLE = 99.2169 DIHED = 424.3905 VDWAALS = 15405.9402 EEL = -84558.9880 HBOND = 0.0000 1-4 VDW = 106.4089 1-4 EEL = -1354.8540 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4650 -5.8182E+04 5.2535E-02 1.8075E+00 O3' 454 BOND = 11697.3510 ANGLE = 99.1999 DIHED = 424.4189 VDWAALS = 15406.6023 EEL = -84560.7495 HBOND = 0.0000 1-4 VDW = 106.4193 1-4 EEL = -1354.8005 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4700 -5.8189E+04 8.8817E-02 3.4698E+00 H2 12045 BOND = 11707.7040 ANGLE = 100.1233 DIHED = 425.3668 VDWAALS = 15428.0408 EEL = -84602.6615 HBOND = 0.0000 1-4 VDW = 106.5504 1-4 EEL = -1354.3800 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4750 -5.8191E+04 4.7031E-02 1.7831E+00 O 12327 BOND = 11709.0645 ANGLE = 100.2992 DIHED = 425.6187 VDWAALS = 15431.3402 EEL = -84609.6043 HBOND = 0.0000 1-4 VDW = 106.5962 1-4 EEL = -1354.4200 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4800 -5.8196E+04 5.6775E-02 2.2730E+00 O 12043 BOND = 11712.6341 ANGLE = 101.6248 DIHED = 426.5878 VDWAALS = 15438.2093 EEL = -84627.1526 HBOND = 0.0000 1-4 VDW = 106.6359 1-4 EEL = -1354.4902 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4850 -5.8197E+04 1.8008E-01 9.7701E+00 H2 12233 BOND = 11715.2669 ANGLE = 101.3968 DIHED = 426.6746 VDWAALS = 15441.4082 EEL = -84633.9372 HBOND = 0.0000 1-4 VDW = 106.6861 1-4 EEL = -1354.3159 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4900 -5.8198E+04 5.1798E-02 1.5522E+00 C6 371 BOND = 11714.3299 ANGLE = 101.5733 DIHED = 426.7891 VDWAALS = 15443.2610 EEL = -84635.9284 HBOND = 0.0000 1-4 VDW = 106.6692 1-4 EEL = -1354.3243 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 4950 -5.8200E+04 4.7943E-02 1.5581E+00 O 3999 BOND = 11718.0143 ANGLE = 101.4551 DIHED = 427.1224 VDWAALS = 15448.3200 EEL = -84647.2959 HBOND = 0.0000 1-4 VDW = 106.7991 1-4 EEL = -1354.4035 RESTRAINT = 0.0000 NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -5.8205E+04 5.3378E-02 1.7882E+00 O 3999 BOND = 11722.8280 ANGLE = 101.6675 DIHED = 427.9344 VDWAALS = 15459.2264 EEL = -84669.2415 HBOND = 0.0000 1-4 VDW = 106.8891 1-4 EEL = -1354.3124 RESTRAINT = 0.0000 Maximum number of minimization cycles reached. FINAL RESULTS NSTEP ENERGY RMS GMAX NAME NUMBER 5000 -5.8205E+04 5.3378E-02 1.7882E+00 O 3999 BOND = 11722.8280 ANGLE = 101.6675 DIHED = 427.9344 VDWAALS = 15459.2264 EEL = -84669.2415 HBOND = 0.0000 1-4 VDW = 106.8891 1-4 EEL = -1354.3124 RESTRAINT = 0.0000 -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Build the list 1.33 (87.78% of List ) | Other 0.19 (12.22% of List ) | List time 1.52 ( 0.34% of Nonbo) | Short_ene time 399.15 (99.51% of Direc) | Other 1.97 ( 0.49% of Direc) | Direct Ewald time 401.11 (89.82% of Ewald) | Adjust Ewald time 2.44 ( 0.55% of Ewald) | Fill Bspline coeffs 2.11 ( 5.14% of Recip) | Fill charge grid 5.66 (13.77% of Recip) | Scalar sum 8.27 (20.10% of Recip) | Grad sum 10.47 (25.45% of Recip) | FFT time 14.62 (35.53% of Recip) | Other 0.01 ( 0.01% of Recip) | Recip Ewald time 41.14 ( 9.21% of Ewald) | Virial junk 0.19 ( 0.04% of Ewald) | Other 1.69 ( 0.38% of Ewald) | Ewald time 446.58 (99.66% of Nonbo) | Nonbond force 448.10 (99.61% of Force) | Bond/Angle/Dihedral 1.71 ( 0.38% of Force) | Other 0.06 ( 0.01% of Force) | Force time 449.87 (100.0% of Runmd) | Runmd Time 449.87 (97.94% of Total) | Other 9.45 ( 2.06% of Total) | Total time 459.32 (100.0% of ALL ) | Number of list builds : 15 | Highest rstack allocated: 672004 | Highest istack allocated: 13418 | Job began at 15:50:14.168 on 05/06/2026 | Setup done at 15:50:14.217 on 05/06/2026 | Run done at 15:57:53.488 on 05/06/2026 | wallclock() was called 190078 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