6c6 < | Run on 05/26/2006 at 14:01:46 --- > | Run on 05/26/2006 at 14:01:26 38c38 < ew_type=0, dsum_tol=0.01, order=3, eedmeth=1,verbose=3, --- > ew_type=0, dsum_tol=0.01, order=3, eedmeth=5,verbose=3, 82c82 < | Real memory needed by EEDTABLE = 37136 --- > | Real memory needed by EEDTABLE = 0 90c90 < | Real 225798 --- > | Real 188662 96c96 < | Total 9593 kbytes --- > | Total 9303 kbytes 145c145 < vdwmeth = 1, eedmeth = 1, netfrc = 1 --- > vdwmeth = 1, eedmeth = 5, netfrc = 1 172,176c172,174 < 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 = 0.9340E-15 at 1.149900 < | CHECK d/dx switch(x): max rel err = 0.2316E-11 at 0.812280 --- > > eedmeth=5: Using 1/r dielectric > 194c192 < Evdw = -2018.956128965737 --- > Evdw = -2018.956128965736 199c197 < Iso virial = 707.833349909255 --- > Iso virial = 707.833349909257 250c248 < Evdw = -2018.956128965737 --- > Evdw = -2018.956128965736 255c253 < Iso virial = 707.833349909255 --- > Iso virial = 707.833349909257 300c298 < Iso virial = 739.604258713147 --- > Iso virial = 739.604258713145 345c343 < Iso virial = 743.626985817589 --- > Iso virial = 743.626985817586 390c388 < Iso virial = 723.336489964780 --- > Iso virial = 723.336489964778 430c428 < Evdw = -2009.927839325717 --- > Evdw = -2009.927839325718 480c478 < Iso virial = 627.686963114440 --- > Iso virial = 627.686963114442 525c523 < Iso virial = 556.688185426897 --- > Iso virial = 556.688185426900 565c563 < Evdw = -1996.912732373437 --- > Evdw = -1996.912732373438 570c568 < Iso virial = 473.506510738404 --- > Iso virial = 473.506510738407 610c608 < Evdw = -1992.104179943959 --- > Evdw = -1992.104179943960 615c613 < Iso virial = 378.694689021574 --- > Iso virial = 378.694689021580 655c653 < Evdw = -1986.877650811122 --- > Evdw = -1986.877650811123 660c658 < Iso virial = 273.384184825548 --- > Iso virial = 273.384184825553 731,739c729,737 < | Read coords time 0.01 ( 1.08% of Total) < | Fast Water setup 0.00 ( 0.01% of Total) < | Build the list 0.03 (18.70% of List ) < | Other 0.12 (81.30% of List ) < | List time 0.15 (34.19% of Nonbo) < | Short_ene time 0.23 (97.47% of Direc) < | Other 0.01 ( 2.53% of Direc) < | Direct Ewald time 0.24 (82.09% of Ewald) < | Adjust Ewald time 0.01 ( 4.18% of Ewald) --- > | Read coords time 0.01 ( 1.28% of Total) > | Fast Water setup 0.00 ( 0.02% of Total) > | Build the list 0.13 (99.31% of List ) > | Other 0.00 ( 0.69% of List ) > | List time 0.14 (34.08% of Nonbo) > | Short_ene time 0.20 (97.43% of Direc) > | Other 0.01 ( 2.57% of Direc) > | Direct Ewald time 0.21 (80.21% of Ewald) > | Adjust Ewald time 0.01 ( 5.26% of Ewald) 741,749c739,747 < | Fill Bspline coeffs 0.01 (21.21% of Recip) < | Fill charge grid 0.01 (32.55% of Recip) < | Scalar sum 0.00 ( 0.28% of Recip) < | Grad sum 0.02 (45.29% of Recip) < | FFT time 0.00 ( 0.47% of Recip) < | Other 0.00 ( 0.20% of Recip) < | Recip Ewald time 0.03 (11.37% of Ewald) < | Force Adjust 0.00 ( 1.14% of Ewald) < | Virial junk 0.00 ( 1.11% of Ewald) --- > | Fill Bspline coeffs 0.01 (19.85% of Recip) > | Fill charge grid 0.01 (32.85% of Recip) > | Scalar sum 0.00 ( 0.30% of Recip) > | Grad sum 0.01 (46.27% of Recip) > | FFT time 0.00 ( 0.50% of Recip) > | Other 0.00 ( 0.24% of Recip) > | Recip Ewald time 0.03 (11.81% of Ewald) > | Force Adjust 0.00 ( 1.22% of Ewald) > | Virial junk 0.00 ( 1.37% of Ewald) 752c750 < | Ewald time 0.29 (65.80% of Nonbo) --- > | Ewald time 0.26 (65.91% of Nonbo) 754,755c752,753 < | Nonbond force 0.44 (72.43% of Force) < | Bond/Angle/Dihedral 0.17 (27.54% of Force) --- > | Nonbond force 0.40 (69.95% of Force) > | Bond/Angle/Dihedral 0.17 (30.01% of Force) 757,764c755,762 < | Force time 0.61 (83.62% of Runmd) < | Shake time 0.00 ( 0.03% of Runmd) < | Verlet update time 0.12 (16.09% of Runmd) < | Ekcmr time 0.00 ( 0.09% of Runmd) < | Other 0.00 ( 0.16% of Runmd) < | Runmd Time 0.73 (75.20% of Total) < | Other 0.23 (23.71% of Total) < | Total time 0.98 (100.0% of ALL ) --- > | Force time 0.57 (96.69% of Runmd) > | Shake time 0.00 ( 0.04% of Runmd) > | Verlet update time 0.02 ( 2.95% of Runmd) > | Ekcmr time 0.00 ( 0.14% of Runmd) > | Other 0.00 ( 0.19% of Runmd) > | Runmd Time 0.59 (76.26% of Total) > | Other 0.17 (22.44% of Total) > | Total time 0.77 (100.0% of ALL ) 768,770c766,768 < | Job began at 14:01:46.548 on 05/26/2006 < | Setup done at 14:01:46.790 on 05/26/2006 < | Run done at 14:01:47.524 on 05/26/2006 --- > | Job began at 14:01:26.007 on 05/26/2006 > | Setup done at 14:01:26.190 on 05/26/2006 > | Run done at 14:01:26.778 on 05/26/2006