NSTEP = 10 TIME(PS) = 200.020 TEMP(K) = 300.77 PRESS = 0.0 Etot = -54249.2441 EKtot = 11705.2302 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) = 976.84 | ns/day = 0.18 seconds/ns = 488417.76 | | Average timings for all steps: | Elapsed(s) = 7.23 Per Step(ms) = 722.65 | ns/day = 0.24 seconds/ns = 361323.45 | ----------------------------------------------------- Softcore part of the system: 2 atoms, TEMP(K) = 636.39 SC_BOND= 2.4928 SC_ANGLE= 1.8522 SC_DIHED = 0.3581 SC_14NB= 0.2403 SC_14EEL= 4.1258 SC_EKIN = 3.7939 SC_VDW = -0.0610 SC_EEL = 5.0715 SC_DERIV= 0.8026 ------------------------------------------------------------------------------