# Explicit solvent (with Amber 11, 2 GPUs) NATOM = 106658 NTYPES = 17 NBONH = 99802 MBONA = 6918 NTHETH = 15505 MTHETA = 9394 NPHIH = 30283 MPHIA = 23818 NHPARM = 0 NPARM = 0 NNB = 199317 NRES = 31925 NBONA = 6918 NTHETA = 9394 NPHIA = 23818 NUMBND = 43 NUMANG = 89 NPTRA = 42 NATYP = 31 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 7, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 5000, ntrx = 1, ntwr = 10000 iwrap = 1, ntwx = 5000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 25000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 569786 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 5000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 111.304 Box Y = 111.304 Box Z = 111.304 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 112 NFFT2 = 112 NFFT3 = 112 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 0 | fft_blk_y_divisor = 2 | excl_recip = 0 | excl_master = 0 | atm_redist_freq = 320 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 0 steps: | Elapsed(s) = 0.00 Per Step(ms) = Infinity | ns/day = 0.00 seconds/ns = Infinity | | Average timings for all steps: | Elapsed(s) = 507214.09 Per Step(ms) = 20.29 | ns/day = 8.52 seconds/ns = 10144.28 | ----------------------------------------------------- # Implicit solvent (with Amber 14, 2 GPUs with Peer to Peer) NATOM = 13549 NTYPES = 14 NBONH = 6772 MBONA = 6873 NTHETH = 15400 MTHETA = 9319 NPHIH = 30899 MPHIA = 30083 NHPARM = 0 NPARM = 0 NNB = 74728 NRES = 876 NBONA = 6873 NTHETA = 9319 NPHIA = 30083 NUMBND = 65 NUMANG = 152 NPTRA = 191 NATYP = 33 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 5000, ntrx = 1, ntwr = 200000 iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 8, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut =9999.00000, intdiel = 1.00000 saltcon = 0.00000, offset = 0.19514, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 extdiel = 78.50000 alpb = 0 gbalphaH = 0.78844, gbbetaH = 0.79870, gbgammaH = 0.43733 gbalphaC = 0.73376, gbbetaC = 0.50638, gbgammaC = 0.20584 gbalphaN = 0.50336, gbbetaN = 0.31683, gbgammaN = 0.19292 gbalphaOS = 0.86781, gbbetaOS = 0.87664, gbgammaOS = 0.38788 gbalphaP = 1.00000, gbbetaP = 0.80000, gbgammaP = 4.85000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 29256 temp0 = 310.00000, tempi = 0.00000, gamma_ln= 1.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 5000 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 0 steps: | Elapsed(s) = 0.08 Per Step(ms) = Infinity | ns/day = 0.00 seconds/ns = Infinity | | Average timings for all steps: | Elapsed(s) = 20656.74 Per Step(ms) = 20.66 | ns/day = 8.37 seconds/ns = 10328.37 | -----------------------------------------------------