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getprop script
#38253 04/13/21 04:03 PM
Joined: Mar 2005
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rossi Offline OP
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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

Re: getprop script
rossi #38255 04/13/21 05:00 PM
Joined: Mar 2005
Posts: 70
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rossi Offline OP
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Joined: Mar 2005
Posts: 70
Rick,


I figured this out.

One value provides the AVERAGE surface tension after 1000 steps, and the second value provides the average fluctuation of the surface tension for the 1000 time steps. This is also the output given for other properties.

DUH!!!

Angelo


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