CPPTRAJ: Trajectory Analysis. V16.00b
___ ___ ___ ___
| \/ | \/ | \/ |
_|_/\_|_/\_|_/\_|_
| Date/time: 06/07/16 19:00:03
| Available memory: 1.289 GB
INPUT: Reading input from 'pt-hist.in'
[readdata rmsd_01.dat name replica_01]
Reading 'rmsd_01.dat' as Standard Data File with name 'replica_01'
Using column 1 as index column.
DataFile rmsd_01.dat has 2 columns, 50001 lines.
[readdata rmsd_02.dat name replica_02]
Reading 'rmsd_02.dat' as Standard Data File with name 'replica_02'
Using column 1 as index column.
DataFile rmsd_02.dat has 2 columns, 50001 lines.
[readdata rmsd_03.dat name replica_03]
Reading 'rmsd_03.dat' as Standard Data File with name 'replica_03'
Using column 1 as index column.
DataFile rmsd_03.dat has 2 columns, 50001 lines.
[readdata rmsd_04.dat name replica_04]
Reading 'rmsd_04.dat' as Standard Data File with name 'replica_04'
Using column 1 as index column.
DataFile rmsd_04.dat has 2 columns, 50001 lines.
[readdata rmsd_05.dat name replica_05]
Reading 'rmsd_05.dat' as Standard Data File with name 'replica_05'
Using column 1 as index column.
DataFile rmsd_05.dat has 2 columns, 50001 lines.
[readdata rmsd_06.dat name replica_06]
Reading 'rmsd_06.dat' as Standard Data File with name 'replica_06'
Using column 1 as index column.
DataFile rmsd_06.dat has 2 columns, 50001 lines.
[readdata rmsd_07.dat name replica_07]
Reading 'rmsd_07.dat' as Standard Data File with name 'replica_07'
Using column 1 as index column.
DataFile rmsd_07.dat has 2 columns, 50001 lines.
[readdata rmsd_08.dat name replica_08]
Reading 'rmsd_08.dat' as Standard Data File with name 'replica_08'
Using column 1 as index column.
DataFile rmsd_08.dat has 2 columns, 50001 lines.
[readdata rmsd_09.dat name replica_09]
Reading 'rmsd_09.dat' as Standard Data File with name 'replica_09'
Using column 1 as index column.
DataFile rmsd_09.dat has 2 columns, 50001 lines.
[readdata rmsd_10.dat name replica_10]
Reading 'rmsd_10.dat' as Standard Data File with name 'replica_10'
Using column 1 as index column.
DataFile rmsd_10.dat has 2 columns, 50001 lines.
[readdata rmsd_11.dat name replica_11]
Reading 'rmsd_11.dat' as Standard Data File with name 'replica_11'
Using column 1 as index column.
DataFile rmsd_11.dat has 2 columns, 50001 lines.
[readdata rmsd_12.dat name replica_12]
Reading 'rmsd_12.dat' as Standard Data File with name 'replica_12'
Using column 1 as index column.
DataFile rmsd_12.dat has 2 columns, 50001 lines.
[readdata rmsd_13.dat name replica_13]
Reading 'rmsd_13.dat' as Standard Data File with name 'replica_13'
Using column 1 as index column.
DataFile rmsd_13.dat has 2 columns, 50001 lines.
[readdata rmsd_14.dat name replica_14]
Reading 'rmsd_14.dat' as Standard Data File with name 'replica_14'
Using column 1 as index column.
DataFile rmsd_14.dat has 2 columns, 50001 lines.
[readdata rmsd_15.dat name replica_15]
Reading 'rmsd_15.dat' as Standard Data File with name 'replica_15'
Using column 1 as index column.
DataFile rmsd_15.dat has 2 columns, 50001 lines.
[readdata rmsd_16.dat name replica_16]
Reading 'rmsd_16.dat' as Standard Data File with name 'replica_16'
Using column 1 as index column.
DataFile rmsd_16.dat has 2 columns, 50001 lines.
[readdata rmsd_17.dat name replica_17]
Reading 'rmsd_17.dat' as Standard Data File with name 'replica_17'
Using column 1 as index column.
DataFile rmsd_17.dat has 2 columns, 50001 lines.
[readdata rmsd_18.dat name replica_18]
Reading 'rmsd_18.dat' as Standard Data File with name 'replica_18'
Using column 1 as index column.
DataFile rmsd_18.dat has 2 columns, 50001 lines.
[run]
---------- RUN BEGIN -------------------------------------------------
Warning: No input trajectories specified.
DATASETS (18 total):
replica_01:2 "rms_2_aform" (double), size is 50000
replica_02:2 "rms_2_aform" (double), size is 50000
replica_03:2 "rms_2_aform" (double), size is 50000
replica_04:2 "rms_2_aform" (double), size is 50000
replica_05:2 "rms_2_aform" (double), size is 50000
replica_06:2 "rms_2_aform" (double), size is 50000
replica_07:2 "rms_2_aform" (double), size is 50000
replica_08:2 "rms_2_aform" (double), size is 50000
replica_09:2 "rms_2_aform" (double), size is 50000
replica_10:2 "rms_2_aform" (double), size is 50000
replica_11:2 "rms_2_aform" (double), size is 50000
replica_12:2 "rms_2_aform" (double), size is 50000
replica_13:2 "rms_2_aform" (double), size is 50000
replica_14:2 "rms_2_aform" (double), size is 50000
replica_15:2 "rms_2_aform" (double), size is 50000
replica_16:2 "rms_2_aform" (double), size is 50000
replica_17:2 "rms_2_aform" (double), size is 50000
replica_18:2 "rms_2_aform" (double), size is 50000
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 : 0.0000 s ( 0.00%)
TIME: Data File Write : 0.0001 s ( 70.00%)
TIME: Other : 0.0000 s ( 0.30%)
TIME: Run Total 0.0001 s
---------- RUN END ---------------------------------------------------
[hist replica_01,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_01]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_02,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_02]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_03,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_03]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_04,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_04]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_05,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_05]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_06,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_06]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_07,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_07]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_08,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_08]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_09,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_09]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_10,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_10]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_11,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_11]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_12,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_12]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_13,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_13]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_14,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_14]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_15,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_15]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_16,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_16]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_17,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_17]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
[hist replica_18,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_18]
Hist: hist_replicaRMSD_run1.agr: Set up for 1 dimensions using the following datasets:
[ rms_2_aform ]
norm: Sum over bins will be normalized to 1.0.
---------- RUN BEGIN -------------------------------------------------
Warning: No input trajectories specified.
ANALYSIS: Performing 18 analyses:
0: [hist replica_01,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_01]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_01: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
1: [hist replica_02,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_02]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_02: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
2: [hist replica_03,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_03]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_03: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
3: [hist replica_04,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_04]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_04: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
4: [hist replica_05,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_05]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_05: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
5: [hist replica_06,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_06]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_06: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
6: [hist replica_07,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_07]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_07: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
7: [hist replica_08,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_08]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_08: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
8: [hist replica_09,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_09]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_09: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
9: [hist replica_10,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_10]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_10: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
10: [hist replica_11,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_11]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_11: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
11: [hist replica_12,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_12]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_12: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
12: [hist replica_13,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_13]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_13: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
13: [hist replica_14,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_14]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_14: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
14: [hist replica_15,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_15]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_15: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
15: [hist replica_16,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_16]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_16: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
16: [hist replica_17,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_17]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_17: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
17: [hist replica_18,0,6,0.1 out hist_replicaRMSD_run1.agr norm name replica_18]
Calculating bins from min=0 max=6 step=0.1.
Dim replica_18: 0.000000->6.000000, step 0.100000, 60 bins.
Hist: 50000 data points in each dimension.
Hist: Allocating histogram, total bins = 60
Histogram: Normalizing sum of bin populations to 1.0
Sum over all bins is 50000
TIME: Analyses took 0.0157 seconds.
DATASETS (36 total):
replica_01:2 "rms_2_aform" (double), size is 50000
replica_02:2 "rms_2_aform" (double), size is 50000
replica_03:2 "rms_2_aform" (double), size is 50000
replica_04:2 "rms_2_aform" (double), size is 50000
replica_05:2 "rms_2_aform" (double), size is 50000
replica_06:2 "rms_2_aform" (double), size is 50000
replica_07:2 "rms_2_aform" (double), size is 50000
replica_08:2 "rms_2_aform" (double), size is 50000
replica_09:2 "rms_2_aform" (double), size is 50000
replica_10:2 "rms_2_aform" (double), size is 50000
replica_11:2 "rms_2_aform" (double), size is 50000
replica_12:2 "rms_2_aform" (double), size is 50000
replica_13:2 "rms_2_aform" (double), size is 50000
replica_14:2 "rms_2_aform" (double), size is 50000
replica_15:2 "rms_2_aform" (double), size is 50000
replica_16:2 "rms_2_aform" (double), size is 50000
replica_17:2 "rms_2_aform" (double), size is 50000
replica_18:2 "rms_2_aform" (double), size is 50000
replica_01 "replica_01" (double), size is 60
replica_02 "replica_02" (double), size is 60
replica_03 "replica_03" (double), size is 60
replica_04 "replica_04" (double), size is 60
replica_05 "replica_05" (double), size is 60
replica_06 "replica_06" (double), size is 60
replica_07 "replica_07" (double), size is 60
replica_08 "replica_08" (double), size is 60
replica_09 "replica_09" (double), size is 60
replica_10 "replica_10" (double), size is 60
replica_11 "replica_11" (double), size is 60
replica_12 "replica_12" (double), size is 60
replica_13 "replica_13" (double), size is 60
replica_14 "replica_14" (double), size is 60
replica_15 "replica_15" (double), size is 60
replica_16 "replica_16" (double), size is 60
replica_17 "replica_17" (double), size is 60
replica_18 "replica_18" (double), size is 60
DATAFILES (1 total):
hist_replicaRMSD_run1.agr (Grace File): replica_01 replica_02 replica_03 replica_04 ... replica_15 replica_16 replica_17 replica_18
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 : 0.0157 s ( 84.91%)
TIME: Data File Write : 0.0028 s ( 14.90%)
TIME: Other : 0.0000 s ( 0.00%)
TIME: Run Total 0.0185 s
---------- RUN END ---------------------------------------------------
TIME: Total execution time: 1.6697 seconds.
--------------------------------------------------------------------------------
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.