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.