Dear Rick,
I apologize for bothering you about this, but I can't figure out how to modify getprop to work properly,
LAST FRAME OF TRAJECTORY
=========================
DYNA> 500000 500.00000-309059.14651 33041.37313-342100.51965 300.78919
DYNA PROP> 15.16735-309016.73904 33169.36515 42.40748 19080.38467
DYNA INTERN> 947.69379 5696.30672 1724.12040 3224.87495 0.00000
DYNA EXTERN> 11535.28559-178834.10661 0.00000 0.00000 0.00000
DYNA IMAGES> -560.85915 -11993.39370 0.00000 0.00000 0.00000
DYNA EWALD> 3903.37979-923597.89259 745854.07118 0.00000 0.00000
DYNA PRESS> 2760.40250 -15480.65894 -347.04870 833.79367 545387.42557
DYNA XTLE> -368305.74641 327.46043 -59246.89758 0.00000
---------- --------- --------- --------- --------- ---------
Crystal Parameters : Crystal Type = TETR
DYNA A = 56.64931 B = 56.64931 C = 169.94793
DYNA Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
DYNA PIXX = 515.87 PIYY = 915.86 PIZZ = 1069.65
DYNA PIXY = 198.97 PIXZ = -32.02 PIYZ = -60.38
DYNA Gradient Norm = 149.54569
DYNAMC> Averages for the last 1000 steps:
AVER DYN: Step Time TOTEner TOTKe ENERgy TEMPerature
AVER PROP: GRMS HFCTote HFCKe EHFCor VIRKe
AVER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
AVER EXTERN: VDWaals ELEC HBONds ASP USER
AVER IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec
AVER EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
AVER PRESS: VIRE VIRI PRESSE PRESSI VOLUme
AVER XTLE: XTLTe SURFtension XTLPe XTLtemp
---------- --------- --------- --------- --------- ---------
AVER> 1000 500.00000-309420.69180 32953.89895-342374.59075 299.99288
AVER PROP> 15.16108-309378.85784 33079.65836 41.83397 24879.48273
AVER INTERN> 948.72990 5650.66770 1698.69412 3220.84475 0.00000
AVER EXTERN> 11283.52217-178778.71167 0.00000 0.00000 0.00000
AVER IMAGES> -462.70543 -12062.84193 0.00000 0.00000 0.00000
AVER EWALD> 3873.45036-923597.89259 745851.65188 0.00000 0.00000
AVER PRESS> -282.38526 -16303.93656 35.50259 722.81896 545387.42557
AVER XTLE> -368306.49176 153.32163 -58886.02190 0.00000
---------- --------- --------- --------- --------- ---------
Lattice Parameters> Averages for the last 1000 steps:
Crystal Parameters : Crystal Type = TETR
AVER A = 56.64931 B = 56.64931 C = 169.94793
AVER Alpha = 90.00000 Beta = 90.00000 Gamma = 90.00000
AVER PIXX = 621.53 PIYY = 705.37 PIZZ = 841.56
AVER PIXY = 14.35 PIXZ = 12.08 PIYZ = 25.98
AVER Gradient Norm = 131.50540
DYNAMC> RMS fluctuations for the last 1000 steps:
FLUC> 1000 500.00000 202.70624 156.14069 136.37191 1.42141
FLUC PROP> 0.02485 202.67565 156.17100 1.97441 8450.95156
FLUC INTERN> 19.11851 43.37358 14.50939 19.62384 0.00000
FLUC EXTERN> 105.98455 129.18750 0.00000 0.00000 0.00000
FLUC IMAGES> 68.14824 127.40136 0.00000 0.00000 0.00000
FLUC EWALD> 21.81447 0.00000 2.90894 0.00000 0.00000
FLUC PRESS> 5745.93156 860.33723 722.40121 110.00051 0.00000
FLUC XTLE> 0.80293 204.28297 202.22339 0.00000
---------- --------- --------- --------- --------- ---------
Lattice Parameters> RMS fluctuations for the last 1000 steps:
Crystal Parameters : Crystal Type = TETR
FLUC A = 0.00000 B = 0.00000 C = 0.00003
FLUC Alpha = 0.00000 Beta = 0.00000 Gamma = 0.00000
FLUC PIXX = 164.65 PIYY = 212.85 PIZZ = 183.77
FLUC PIXY = 132.19 PIXZ = 116.66 PIYZ = 113.33
FLUC Gradient Norm = 81.19956
OUTPUT from "./getprop SURF logfile"
================================
SURF.DYNA.dat ---> 500.00000 327.46043 (ok)
SURF.AVFL.dat ---> 500.00000 153.32163 204.28297 (part of result seems to be coming from FLUC XTLE> and somewhere else and sometimes random).
I couldn't figure this out.
Thanks for your help with this.
Regard,
Angelo
