NSTEP = 10 TIME(PS) = 200.020 TEMP(K) = 301.35 PRESS = 0.0 Etot = -54225.6972 EKtot = 11728.7771 EPtot = -65954.4743 BOND = 195.1805 ANGLE = 424.4856 DIHED = 497.1937 1-4 NB = 206.0971 1-4 EEL = -1399.1351 VDWAALS = 8431.9901 EELEC = -74310.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 DV/DL = -36.9317 Ewald error estimate: 0.1263E-03 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 2 steps: | Elapsed(s) = 1.95 Per Step(ms) = 975.26 | ns/day = 0.18 seconds/ns = 487631.25 | | Average timings for all steps: | Elapsed(s) = 7.22 Per Step(ms) = 722.35 | ns/day = 0.24 seconds/ns = 361175.00 | ----------------------------------------------------- Softcore part of the system: 2 atoms, TEMP(K) = 4586.18 SC_BOND= 41.7883 SC_ANGLE= 0.2343 SC_DIHED = 0.2686 SC_14NB= -0.0414 SC_14EEL= -8.3702 SC_EKIN = 27.3408 SC_VDW = -0.0077 SC_EEL = 1.7504 SC_DERIV= 0.8026 ------------------------------------------------------------------------------