------------------------------------------------------- PBSA VERSION 2009 UC Irvine ------------------------------------------------------- | Run on 01/01/2004 at 05:47:48 [-O]verwriting output File Assignments: | MDIN: ESP_pb1.in | MDOUT: ESP_pb1.out |INPCRD: ESP_test1.inpcrd | PARM: ESP_test1.prmtop | Here is the input file: Sample of PB visualization input &cntrl inp=0 / &pb npbverb=1, space=1, sasopt=2, phiout=1, phiform=2 / PB Info in pb_read(): npopt has been overwritten with inp -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 01/01/04 Time = 09:15:20 NATOM = 91 NTYPES = 11 NBONH = 46 MBONA = 44 NTHETH = 103 MTHETA = 58 NPHIH = 188 MPHIA = 140 NHPARM = 0 NPARM = 0 NNB = 480 NRES = 6 NBONA = 44 NTHETA = 58 NPHIA = 140 NUMBND = 15 NUMANG = 33 NPTRA = 29 NATYP = 13 NPHB = 0 IFBOX = 0 NMXRS = 19 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 2313 | Hollerith 554 | Integer 22050 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 106 kbytes -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 1, igb = 10, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 ======== Implicit Solvent Initialization ======== Max Nonbonded Pairs: 4141 4141 4141 no. of atoms processed in PB initialization: 91 NUM RESI NAME TYPE CHARGE ATM CRG/H GRP CRG PB RADI NP RADI 1 ALA N N3 0.141400 0.740500 0.925600 1.450000 1.624999 2 ALA H1 H 0.199700 0.000000 0.000000 1.100000 0.534539 3 ALA H2 H 0.199700 0.000000 0.000000 1.100000 0.534539 4 ALA H3 H 0.199700 0.000000 0.000000 1.100000 0.534539 5 ALA CA CT 0.096200 0.185100 1.572200 1.600000 1.699835 6 ALA HA HP 0.088900 0.000000 0.000000 1.100000 0.979989 7 ALA CB CT -0.059700 0.030300 0.215400 1.600000 1.699835 8 ALA HB1 HC 0.030000 0.000000 0.000000 1.100000 1.324766 9 ALA HB2 HC 0.030000 0.000000 0.000000 1.100000 1.324766 10 ALA HB3 HC 0.030000 0.000000 0.000000 1.100000 1.324766 11 ALA C C 0.616300 0.616300 0.085400 1.600000 1.699835 12 ALA O O -0.572200 -0.572200 0.044100 1.420000 1.479961 13 ASN N N -0.415700 -0.143800 0.591600 1.450000 1.624999 14 ASN H H 0.271900 0.000000 0.000000 1.100000 0.534539 15 ASN CA CT 0.014300 0.119100 0.527900 1.600000 1.699835 16 ASN HA H1 0.104800 0.000000 0.000000 1.100000 1.235677 17 ASN CB CT -0.204100 -0.044700 0.787400 1.600000 1.699835 18 ASN HB2 HC 0.079700 0.000000 0.000000 1.100000 1.324766 19 ASN HB3 HC 0.079700 0.000000 0.000000 1.100000 1.324766 20 ASN CG C 0.713000 0.713000 -0.004700 1.600000 1.699835 21 ASN OD1 O -0.593100 -0.593100 0.119900 1.420000 1.479961 22 ASN ND2 N -0.919100 -0.079900 0.633100 1.450000 1.624999 23 ASN HD21 H 0.419600 0.000000 0.000000 1.100000 0.534539 24 ASN HD22 H 0.419600 0.000000 0.000000 1.100000 0.534539 25 ASN C C 0.597300 0.597300 0.004700 1.600000 1.699835 26 ASN O O -0.567900 -0.567900 0.029400 1.420000 1.479961 27 MET N N -0.415700 -0.143800 0.517800 1.450000 1.624999 28 MET H H 0.271900 0.000000 0.000000 1.100000 0.534539 29 MET CA CT -0.023700 0.064300 0.600200 1.600000 1.699835 30 MET HA H1 0.088000 0.000000 0.000000 1.100000 1.235677 31 MET CB CT 0.034200 0.082400 0.236500 1.600000 1.699835 32 MET HB2 HC 0.024100 0.000000 0.000000 1.100000 1.324766 33 MET HB3 HC 0.024100 0.000000 0.000000 1.100000 1.324766 34 MET CG CT 0.001800 0.089800 -0.101500 1.600000 1.699835 35 MET HG2 H1 0.044000 0.000000 0.000000 1.100000 1.235677 36 MET HG3 H1 0.044000 0.000000 0.000000 1.100000 1.235677 37 MET SD S -0.273700 -0.273700 -0.032300 1.700000 1.781797 38 MET CE CT -0.053600 0.151600 -0.122100 1.600000 1.699835 39 MET HE1 H1 0.068400 0.000000 0.000000 1.100000 1.235677 40 MET HE2 H1 0.068400 0.000000 0.000000 1.100000 1.235677 41 MET HE3 H1 0.068400 0.000000 0.000000 1.100000 1.235677 42 MET C C 0.597300 0.597300 -0.050100 1.600000 1.699835 43 MET O O -0.567900 -0.567900 0.029400 1.420000 1.479961 44 ILE N N -0.415700 -0.143800 0.480700 1.450000 1.624999 45 ILE H H 0.271900 0.000000 0.000000 1.100000 0.534539 46 ILE CA CT -0.059700 0.027200 0.629700 1.600000 1.699835 47 ILE HA H1 0.086900 0.000000 0.000000 1.100000 1.235677 48 ILE CB CT 0.130300 0.149000 0.124600 1.600000 1.699835 49 ILE HB HC 0.018700 0.000000 0.000000 1.100000 1.324766 50 ILE CG2 CT -0.320400 -0.055800 0.093200 1.600000 1.699835 51 ILE HG21 HC 0.088200 0.000000 0.000000 1.100000 1.324766 52 ILE HG22 HC 0.088200 0.000000 0.000000 1.100000 1.324766 53 ILE HG23 HC 0.088200 0.000000 0.000000 1.100000 1.324766 54 ILE CG1 CT -0.043000 0.004200 0.143000 1.600000 1.699835 55 ILE HG12 HC 0.023600 0.000000 0.000000 1.100000 1.324766 56 ILE HG13 HC 0.023600 0.000000 0.000000 1.100000 1.324766 57 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.600000 1.699835 58 ILE HD11 HC 0.018600 0.000000 0.000000 1.100000 1.324766 59 ILE HD12 HC 0.018600 0.000000 0.000000 1.100000 1.324766 60 ILE HD13 HC 0.018600 0.000000 0.000000 1.100000 1.324766 61 ILE C C 0.597300 0.597300 -0.087200 1.600000 1.699835 62 ILE O O -0.567900 -0.567900 0.029400 1.420000 1.479961 63 SER N N -0.415700 -0.143800 0.512900 1.450000 1.624999 64 SER H H 0.271900 0.000000 0.000000 1.100000 0.534539 65 SER CA CT -0.024900 0.059400 0.795000 1.600000 1.699835 66 SER HA H1 0.084300 0.000000 0.000000 1.100000 1.235677 67 SER CB CT 0.211700 0.282100 0.114400 1.600000 1.699835 68 SER HB2 H1 0.035200 0.000000 0.000000 1.100000 1.235677 69 SER HB3 H1 0.035200 0.000000 0.000000 1.100000 1.235677 70 SER OG OH -0.654600 -0.227100 0.055000 1.420000 1.533237 71 SER HG HO 0.427500 0.000000 0.000000 1.100000 0.000000 72 SER C C 0.597300 0.597300 -0.025200 1.600000 1.699835 73 SER O O -0.567900 -0.567900 0.029400 1.420000 1.479961 74 GLN N N -0.382100 -0.114000 0.381700 1.450000 1.624999 75 GLN H H 0.268100 0.000000 0.000000 1.100000 0.534539 76 GLN CA CT -0.224800 -0.101600 0.585900 1.600000 1.699835 77 GLN HA H1 0.123200 0.000000 0.000000 1.100000 1.235677 78 GLN CB CT -0.066400 0.024000 -0.058000 1.600000 1.699835 79 GLN HB2 HC 0.045200 0.000000 0.000000 1.100000 1.324766 80 GLN HB3 HC 0.045200 0.000000 0.000000 1.100000 1.324766 81 GLN CG CT -0.021000 0.019600 0.752900 1.600000 1.699835 82 GLN HG2 HC 0.020300 0.000000 0.000000 1.100000 1.324766 83 GLN HG3 HC 0.020300 0.000000 0.000000 1.100000 1.324766 84 GLN CD C 0.709300 0.709300 0.022500 1.600000 1.699835 85 GLN OE1 O -0.609800 -0.609800 0.099500 1.420000 1.479961 86 GLN NE2 N -0.957400 -0.096600 0.612700 1.450000 1.624999 87 GLN HE21 H 0.430400 0.000000 0.000000 1.100000 0.534539 88 GLN HE22 H 0.430400 0.000000 0.000000 1.100000 0.534539 89 GLN C C 0.777500 0.777500 -0.932500 1.600000 1.699835 90 GLN O O2 -0.804200 -0.804200 -0.026700 1.420000 1.479961 91 GLN OXT O2 -0.804200 -0.804200 -0.026700 1.420000 1.479961 total system charges (+/-) for PB 0.0000 11.6721 -11.6721 cavity_surften = 0.0436 cavity_offset = -1.0080 SAS Surface: surface dots generated: 366 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NB-update: residue-based nb list 3621 NB-update: atom-based nb list 3502 ======== Setting up Grid Parameters ======== Using bounding box for grid setup Bounding Box Center: 25.000 68.000 3.000 Xmin, Xmax, Xmax-Xmin: 17.929 32.051 14.123 Ymin, Ymax, Ymax-Ymin: 60.960 75.279 14.318 Zmin, Zmax, Zmax-Zmin: -4.032 10.271 14.303 beginning box center at level 1 25.000 68.000 3.000 beginning box center at level 2 25.000 68.000 3.000 Grid dimension at level 1 5 5 5 Grid origin corrected at level 1 1.000 44.000 -21.000 Grid dimension at level 2 33 33 33 Grid origin corrected at level 2 8.000 51.000 -14.000 PB Bomb in setgrd(): focusing grid too large 2 automatically increased fillratio to 3.000 Grid dimension at level 1 7 7 7 Grid origin corrected at level 1 -7.000 36.000 -29.000 Grid dimension at level 2 33 33 33 Grid origin corrected at level 2 8.000 51.000 -14.000 ======== Setting up Solvent Accessibility Data ======== Setting up working radii Found nonzero radii 91 Number of SA srf points exposed 3349 Number of SA arcs generated 1760 Number of SA arc points exposed 7779 with resolution (A) 0.0625 Atomic solvent accessible surface area: 1 0.958185759344887 2 3.75446072863436 3 9.01070574872247 4 19.5231957888987 5 0.00000000000000 6 12.7651664773568 7 8.08642515599419 8 21.7758722260793 9 21.5255748441703 10 24.7794408089868 11 0.00000000000000 12 21.2937218729008 13 0.00000000000000 14 0.00000000000000 15 0.00000000000000 16 3.75446072863436 17 0.00000000000000 18 14.7675455326285 19 10.0118952763583 20 4.21900442921436 21 24.1120085913730 22 10.8594386059087 23 31.0368753567107 24 25.2800355728047 25 0.00000000000000 26 0.939428906157388 27 0.00000000000000 28 3.00356858290749 29 0.00000000000000 30 0.250297381908957 31 0.00000000000000 32 9.51130051254038 33 6.50773192963289 34 0.703167404869060 35 14.7675455326285 36 8.76040836681351 37 44.1203212209394 38 9.49275996573231 39 19.2728984069897 40 29.0344963014391 41 25.0297381908957 42 0.00000000000000 43 7.82857421797824 44 0.00000000000000 45 0.00000000000000 46 0.00000000000000 47 4.50535287436123 48 0.00000000000000 49 2.00237905527166 50 7.73484145355966 51 12.5148690954479 52 23.2776565175330 53 13.5160586230837 54 1.05475110730359 55 7.50892145726872 56 18.5220062612628 57 7.38325775112513 58 8.25981360299559 59 28.2836041557122 60 16.7699245879001 61 0.00000000000000 62 15.9702914046756 63 0.319395253114962 64 0.00000000000000 65 0.00000000000000 66 15.0178429145374 67 1.40633480973812 68 5.75683978390602 69 22.7770617537151 70 8.14171718669737 71 9.01070574872247 72 0.703167404869060 73 29.4354390595982 74 0.00000000000000 75 0.00000000000000 76 0.00000000000000 77 5.50654240199706 78 0.00000000000000 79 0.00000000000000 80 3.00356858290749 81 2.10950221460718 82 16.0190324421733 83 11.7639769497210 84 5.27375553651795 85 37.5771562462955 86 8.62367183410398 87 31.0368753567107 88 24.5291434270778 89 1.05475110730359 90 39.1428710898912 91 20.3542929667434 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.00000000000000 sas cutoff is set to 9.00000000000000 nonbonded cutoff is set to 0.00000000000000 Grid Constants Grid dimension 7 7 7 Grid spacing set to 8.00000000000000 Grid boundary -7.000 57.000 36.000 100.000 -29.000 35.000 Dielectric Map Use Pymol radii definition for potential surface display Use probe-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.60000000000000 Surface dots per atom 366 Buried atom radii increment 0.800000000000000 Threshhold for exposed atom 0.200000000000000 Current SAS 912.603622444604 Boundary conditions sum of grid charges as independent DH spheres Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 0.00000000000000 Debye-Huckel parameter (1/A): 0.00000000000000 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-003 Iterations required : 6 Norm of the constant vector: 42.8001220029462 Norm of the residual vector: 1.356680079803754E-002 Convergence achieved : 3.169804234928032E-004 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.00000000000000 sas cutoff is set to 9.00000000000000 nonbonded cutoff is set to 0.00000000000000 Grid Constants Grid dimension 33 33 33 Grid spacing set to 1.00000000000000 Grid boundary 8.000 42.000 51.000 85.000 -14.000 20.000 Dielectric Map Use Pymol radii definition for potential surface display Use probe-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.60000000000000 Surface dots per atom 366 Buried atom radii increment 0.800000000000000 Threshhold for exposed atom 0.200000000000000 Current SAS 912.603622444604 Boundary conditions electrostatic focus boundary condition Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 0.00000000000000 Debye-Huckel parameter (1/A): 0.00000000000000 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-003 Iterations required : 17 Norm of the constant vector: 13294.0952443721 Norm of the residual vector: 11.0191635922448 Convergence achieved : 8.288765342575421E-004 Total surface charge 0.0000 Reaction field energy -258.4883 NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -652.1366 EKtot = 0.0000 EPtot = -652.1366 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -17.5103 EELEC = -376.1380 EPB = -258.4883 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ ======== Setting up Solvent Accessibility Data ======== Setting up working radii Found nonzero radii 91 Number of SA srf points exposed 3349 Number of SA arcs generated 1760 Number of SA arc points exposed 7779 with resolution (A) 0.0625 Atomic solvent accessible surface area: 1 0.958185759344887 2 3.75446072863436 3 9.01070574872247 4 19.5231957888987 5 0.00000000000000 6 12.7651664773568 7 8.08642515599419 8 21.7758722260793 9 21.5255748441703 10 24.7794408089868 11 0.00000000000000 12 21.2937218729008 13 0.00000000000000 14 0.00000000000000 15 0.00000000000000 16 3.75446072863436 17 0.00000000000000 18 14.7675455326285 19 10.0118952763583 20 4.21900442921436 21 24.1120085913730 22 10.8594386059087 23 31.0368753567107 24 25.2800355728047 25 0.00000000000000 26 0.939428906157388 27 0.00000000000000 28 3.00356858290749 29 0.00000000000000 30 0.250297381908957 31 0.00000000000000 32 9.51130051254038 33 6.50773192963289 34 0.703167404869060 35 14.7675455326285 36 8.76040836681351 37 44.1203212209394 38 9.49275996573231 39 19.2728984069897 40 29.0344963014391 41 25.0297381908957 42 0.00000000000000 43 7.82857421797824 44 0.00000000000000 45 0.00000000000000 46 0.00000000000000 47 4.50535287436123 48 0.00000000000000 49 2.00237905527166 50 7.73484145355966 51 12.5148690954479 52 23.2776565175330 53 13.5160586230837 54 1.05475110730359 55 7.50892145726872 56 18.5220062612628 57 7.38325775112513 58 8.25981360299559 59 28.2836041557122 60 16.7699245879001 61 0.00000000000000 62 15.9702914046756 63 0.319395253114962 64 0.00000000000000 65 0.00000000000000 66 15.0178429145374 67 1.40633480973812 68 5.75683978390602 69 22.7770617537151 70 8.14171718669737 71 9.01070574872247 72 0.703167404869060 73 29.4354390595982 74 0.00000000000000 75 0.00000000000000 76 0.00000000000000 77 5.50654240199706 78 0.00000000000000 79 0.00000000000000 80 3.00356858290749 81 2.10950221460718 82 16.0190324421733 83 11.7639769497210 84 5.27375553651795 85 37.5771562462955 86 8.62367183410398 87 31.0368753567107 88 24.5291434270778 89 1.05475110730359 90 39.1428710898912 91 20.3542929667434 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.00000000000000 sas cutoff is set to 9.00000000000000 nonbonded cutoff is set to 0.00000000000000 Grid Constants Grid dimension 7 7 7 Grid spacing set to 8.00000000000000 Grid boundary -7.000 57.000 36.000 100.000 -29.000 35.000 Dielectric Map Use Pymol radii definition for potential surface display Use probe-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.60000000000000 Surface dots per atom 366 Buried atom radii increment 0.800000000000000 Threshhold for exposed atom 0.200000000000000 Current SAS 912.603622444604 Boundary conditions sum of grid charges as independent DH spheres Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 0.00000000000000 Debye-Huckel parameter (1/A): 0.00000000000000 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-003 Iterations required : 1 Norm of the constant vector: 42.8001220029462 Norm of the residual vector: 5.690631700485896E-003 Convergence achieved : 1.329583055883385E-004 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.00000000000000 sas cutoff is set to 9.00000000000000 nonbonded cutoff is set to 0.00000000000000 Grid Constants Grid dimension 33 33 33 Grid spacing set to 1.00000000000000 Grid boundary 8.000 42.000 51.000 85.000 -14.000 20.000 Dielectric Map Use Pymol radii definition for potential surface display Use probe-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.60000000000000 Surface dots per atom 366 Buried atom radii increment 0.800000000000000 Threshhold for exposed atom 0.200000000000000 Current SAS 912.603622444604 Boundary conditions electrostatic focus boundary condition Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 0.00000000000000 Debye-Huckel parameter (1/A): 0.00000000000000 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-003 Iterations required : 1 Norm of the constant vector: 13294.0903401166 Norm of the residual vector: 7.08808180622980 Convergence achieved : 5.331753903342000E-004 Total surface charge 0.0000 Reaction field energy -258.4869 NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 0.00 PRESS = 0.0 Etot = -652.1351 EKtot = 0.0000 EPtot = -652.1351 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -17.5103 EELEC = -376.1380 EPB = -258.4869 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1 S T E P S NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 0.00 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = 0.0000 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1 TIME(PS) = 0.001 TEMP(K) = 0.00 PRESS = 0.0 Etot = 0.0000 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 0.0000 EELEC = 0.0000 EPB = 0.0000 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 |E(PBS) = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Total time 0.69 | Read prm/crd time 0.02 | Runmd Time 0.67 | Force time 0.67 | Nonbond force 0.67 | PB Nonbond 0.67 | PB FD grid 0.41 | PB FD Force 0.26 | PB Epsmap 0.14 | PB Solver 0.11 | PB Direct 0.00 | Job began at 05:47:48.048 on 01/01/2004 | Setup done at 05:47:48.064 on 01/01/2004 | Run done at 05:47:48.737 on 01/01/2004 | wallclock() was called 66 times