Eval.out
CPPTRAJ: Trajectory Analysis. V6.4.4 (AmberTools)
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| Date/time: 07/29/24 19:06:13
| Available memory: 381.702 GB
INPUT: Reading input from 'STDIN'
[for FILE in final.?.out,final.??.out]
Setting up 'for' loop.
CONTROL: Parsing control block.
BLOCK 0: for ((FILE in final.?.out,final.??.out)) do
[readdata $FILE name MD]
Added command 'readdata' to control block 0.
[done]
BLOCK 0: END
CONTROL: Executing 1 control block(s).
Warning: 'final.??.out' selects no files.
Loop over 'FILE' will execute for 1 iterations.
[readdata final.1.out name MD]
Reading 'final.1.out' as Amber MDOUT file with name 'MD'
Reading from mdout file: final.1.out
1000 frames
CONTROL: Control block finished.
[evalplateau *[Density] name EQ out Eval.agr resultsout Eval.results]
EVALPLATEAU: Evaluate plateau time of 1 sets.
Output set name: EQ
Tolerance for curve fit: 1e-05
Will use initial 1% of data for initial guess of A0
Will use final 50% of data for initial guess of A2
Max iterations for curve fit: 500
Fit curve output to 'Eval.agr'
Statistics output to 'STDOUT'
Results output to 'Eval.results'
Cutoff for last half average vs estimated long term value: 0.01
Cutoff for non-linear fit chi^2: 0.5
Cutoff for slope: 1e-06
---------- RUN BEGIN -------------------------------------------------
Warning: No input trajectories specified.
ANALYSIS: Performing 1 analyses:
0: [evalplateau *[Density] name EQ out Eval.agr resultsout Eval.results]
Evaluating: MD_Density
----- Nonlinear Fit -----
Avg of first 1% of the data: 1.02077
Avg of last 50% of the data: 1.02209
Initial Param A0 = 1.02077
Initial Param A1 = 0.1
Initial Param A2 = 1.02209
Both actual and predicted relative reductions in the sum of squares are at most tolerance.
Final Param A0 = 1.02028
Final Param A1 = 0.00326183
Final Param A2 = 1.02233
ValA = 0.00023791
AvgResidual= -1.08227e-07
Correlation coefficient: 0.201949
Chi squared: 0.00650842
Uncertainty coefficient: 0.00249691
RMS percent error: 0.00249612
----- Criteria -----
Slope cutoff satisfied at 612 9.99456e-07
TIME: Analyses took 0.0346 seconds.
DATASETS (28 total):
FILE "FILE" (string variable), size is 1 (0.043 kB)
MD[Etot] "MD_Etot" (double), size is 1000 (8.000 kB)
MD[EPtot] "MD_EPtot" (double), size is 1000 (8.000 kB)
MD[BOND] "MD_BOND" (double), size is 1000 (8.000 kB)
MD[ANGLE] "MD_ANGLE" (double), size is 1000 (8.000 kB)
MD[DIHED] "MD_DIHED" (double), size is 1000 (8.000 kB)
MD[VDW] "MD_VDW" (double), size is 1000 (8.000 kB)
MD[EELEC] "MD_EELEC" (double), size is 1000 (8.000 kB)
MD[VDW1-4] "MD_VDW1-4" (double), size is 1000 (8.000 kB)
MD[EEL1-4] "MD_EEL1-4" (double), size is 1000 (8.000 kB)
MD[RST] "MD_RST" (double), size is 1000 (8.000 kB)
MD[Density] "MD_Density" (double), size is 1000 (8.000 kB)
MD[EKtot] "MD_EKtot" (double), size is 1000 (8.000 kB)
MD[VOLUME] "MD_VOLUME" (double), size is 1000 (8.000 kB)
MD[TEMP] "MD_TEMP" (double), size is 1000 (8.000 kB)
MD[PRESS] "MD_PRESS" (double), size is 1000 (8.000 kB)
EQ:0 "EQ:0" (X-Y mesh), size is 1000 (16.000 kB)
EQ[A0] "EQ[A0]" (double), size is 1 (0.008 kB)
EQ[A1] "EQ[A1]" (double), size is 1 (0.008 kB)
EQ[A2] "EQ[A2]" (double), size is 1 (0.008 kB)
EQ[OneA1] "EQ[OneA1]" (double), size is 1 (0.008 kB)
EQ[corr] "EQ[corr]" (double), size is 1 (0.008 kB)
EQ[vala] "EQ[vala]" (double), size is 1 (0.008 kB)
EQ[chisq] "EQ[chisq]" (double), size is 1 (0.008 kB)
EQ[pltime] "EQ[pltime]" (double), size is 1 (0.008 kB)
EQ[fslope] "EQ[fslope]" (double), size is 1 (0.008 kB)
EQ[name] "EQ[name]" (string), size is 1 (0.010 kB)
EQ[result] "EQ[result]" (string), size is 1 (0.003 kB)
Total data set memory usage is at least 136.128 kB
DATAFILES (3 total):
Eval.agr (Grace File): MD_Density EQ:0
Eval.results (Standard Data File): EQ[A0] EQ[A1] EQ[A2] EQ[OneA1] ... EQ[pltime] EQ[fslope] EQ[name] EQ[result]
STDOUT (EvalEquil stats)
RUN TIMING:
TIME: Init : 0.0000 s ( 0.00%)
TIME: Trajectory Process : 0.0000 s ( 0.00%)
TIME: Action Post : 0.0000 s ( 0.00%)
TIME: Analysis : 0.0346 s ( 56.53%)
TIME: Data File Write : 0.0266 s ( 43.45%)
TIME: Other : 0.0000 s ( 0.00%)
TIME: Run Total 0.0612 s
---------- RUN END ---------------------------------------------------
TIME: Total execution time: 0.1776 seconds.
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To cite CPPTRAJ use:
Daniel R. Roe and Thomas E. Cheatham, III, "PTRAJ and CPPTRAJ: Software for
Processing and Analysis of Molecular Dynamics Trajectory Data". J. Chem.
Theory Comput., 2013, 9 (7), pp 3084-3095.
Eval.results
#Frame EQ[A0] EQ[A1] EQ[A2] EQ[OneA1] EQ[corr] EQ[vala] EQ[chisq] EQ[pltime] EQ[fslope] EQ[name] EQ[result]
1 1.0203 0.003262 1.0223 306.5763 0.2019 0.0002379 0.006508 612.0000 2.565e-07 MD_Density yes
1 1.0203 0.003262 1.0223 306.5763 0.2019 0.0002379 0.006508 612.0000 2.565e-07 MD_Density yes