

............................................................

+-------------------------------------------------+
|                                                 |
|                      PIMMS                      |
|                                                 |
| Polymer Interactions in Multicomponent Mixtures |
|                                                 |
+-------------------------------------------------+
         Version [0.1.4.post28+ge67335c.d20260704]


STARTING PIMMS...
............................................................

****************************************
  [STARTUP]: Parsing keyfile [KEYFILE.kf]
  [STARTUP]: Default values set are explicitly announced below:

No LATTICE_TO_ANGSTROMS set - using default [3.65]
No EQUILIBRATION_OFFSET set - using default [False]
No HARDWALL set - using default [False]
No REDUCED_PRINTING set - using default [False]
No ANGLES_OFF set - using default [False]
No CRANKSHAFT_MODE set - using default [UNIFORM]
No SLITHER_SUBSTEPS set - using default [10]
No PULL_SUBSTEPS set - using default [10]
No VMMC_MAX_DISPLACEMENT set - using default [3]
No VMMC_MAX_CLUSTER set - using default [1000]
No MOVE_VMMC set - using default [0.0]
No TSMMC_INTERPOLATION_MODE set - using default [LINEAR]
No TSMMC_FIXED_OFFSET set - using default [False]
No ANA_INTSCAL set - using default [5]
No ANA_DISTMAP set - using default [5]
No ANA_ACCEPTANCE set - using default [5]
No ANA_INTER_RESIDUE set - using default [5]
No ANA_RESIDUE_PAIRS set - using default [[]]
No WRITE_CHAIN_TO_CHAINID set - using default [False]
No ANALYSIS_MODULE set - using default [False]
No ANA_CUSTOM set - using default [0]
No ANA_CLUSTER_THRESHOLD set - using default [1]
No RESTART_FILE set - using default [False]
No RESTART_OVERRIDE_DIMENSIONS set - using default [False]
No RESTART_OVERRIDE_HARDWALL set - using default [False]
No EXTRA_CHAIN set - using default [[]]
No CASE_INSENSITIVE_CHAINS set - using default [True]
No AUTOCENTER set - using default [False]
No SAVE_EQ set - using default [True]
No TRAJECTORY_PBC_UNWRAP set - using default [False]
No FREEZE_FILE set - using default [False]
No PARALLELIZE set - using default [False]
No PARALLEL_THREADS set - using default [0]
UPDATING EQUILIBRATION TO [19] (temperature quench period is equilibration)
[ WARNING ] : Resetting the starting temperature to the QUENCH_START value [100]
****************************************

KEYFILE SUMMARY
............................................................

--> System Overview
Total number of steps     : 100
Num. equilibration steps  : 19
Save equilibration frames : True
Expected number of frames : 21
Start temperature         : 100.00
Final temperature         : 10.00
Lattice-to-Angstroms      :  3.65
Autocenter                : False
Save at end only          : True

****************************************
--> Box Dimensions

Equilibration box dimensions:

Initial equilibration (eq.) box dimensions  : 15 x 15
Total occupied volume fraction during eq. = 0.88889

Main simulation box dimensions:

BOX DIMENSIONS                 : 50 x 50
Total occupied volume fraction : 0.08000

****************************************
--> Quench Settings

Quench running as equilibration: TRUE
Equilibration length: 19
Number of steps for quenching:  18
QUENCH FREQ  : 1
QUENCH START : 100.00 
QUENCH STEP  : 5.00 
QUENCH END   : 10.00 

****************************************
--> Simulation Components

Chain group 1:
   100 copies of the following chain:
   A

Chain group 2:
   100 copies of the following chain:
   E


****************************************
--> Output Parameters

Print-to-screen frequency    : 100
XTC out frequency            : 5
Energy out frequency         : 2
Overal analysis frequency    : 5
Write chain to chainID file? : False


Keyfile fully parsed! Preparing to start the simulation...
------------------------------------------------------------

SETTING UP THE SIMULATION
............................................................

  [STARTUP]: Using random seed   : 1
  [STARTUP]: Using C random seed : 1
  [STARTUP]: System RAND_MAX     : 2147483647

PARSING PARAMETER FILE...
............................................................

  [WARNING]: Long-range energy check: No defined long-range interaction
             between [C] and [C]. Setting to 0.0
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [E] and [E]. Setting to 0.0
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [A] and [A]. Setting to 0.0
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [A] and [B]. Setting to 0.0
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [B] and [B]. Setting to 0.0
  [STARTUP]: Writing the complete set of parameters used in this
             simulation out to: parameters_used.prm
  [STARTUP]: Simulation started at 2026-07-06 12:35:24.537232

  [STARTUP]: Building initial trajectory and pdb files...
  [STARTUP]: Evaluating initial energy...

  ****************************************
   ENERGY COMPARISON
     STEP             : 0   
     GLOBAL           : -542
     SHORT RANGE      : 1461
     LONG RANGE       : -1194
     SUPER LONG RANGE : -809
     ANGLES           : 0

  ****************************************
   MEMORY USAGE
     LATTICE GRIDS    :      0.0 MB   (grid + type_grid)
     ENERGY TABLES    :      0.0 MB   (interaction + angle lookup)
     DATA SUBTOTAL    :      0.0 MB
     PROCESS RESIDENT :     89.4 MB   (actual; incl. Python + numpy)
  ****************************************


STARTING SIMULATION
............................................................

Start time: 2026-07-06 12:35:24.537232
  [INFO]:    QUENCH: Updating temperature from 100.000 to 95.000
  [INFO]:    QUENCH: Updating temperature from 95.000 to 90.000
  [INFO]:    QUENCH: Updating temperature from 90.000 to 85.000
  [UPDATE]:  Step 3 of 100 [3.000 %] (Energy = -603)

  ****************************************
   ENERGY COMPARISON
     STEP             : 3   
     GLOBAL           : -603
     CURRENT          : -603
     DIFFERENCE       : 0
     SHORT RANGE      : 1276
     LONG RANGE       : -1118
     SUPER LONG RANGE : -761
     ANGLES           : 0
  ****************************************

  [INFO]:    QUENCH: Updating temperature from 85.000 to 80.000
  [INFO]:    QUENCH: Updating temperature from 80.000 to 75.000
  [UPDATE]:  Step 5 of 100 [5.000 %] (Energy = -1075)
  [INFO]:    Saving coordinates...
  [INFO]:    QUENCH: Updating temperature from 75.000 to 70.000
  [UPDATE]:  Step 6 of 100 [6.000 %] (Energy = -1426)

  ****************************************
   ENERGY COMPARISON
     STEP             : 6   
     GLOBAL           : -1426
     CURRENT          : -1426
     DIFFERENCE       : 0
     SHORT RANGE      : 533
     LONG RANGE       : -1212
     SUPER LONG RANGE : -747
     ANGLES           : 0
  ****************************************

  [INFO]:    QUENCH: Updating temperature from 70.000 to 65.000
  [INFO]:    QUENCH: Updating temperature from 65.000 to 60.000
  [INFO]:    QUENCH: Updating temperature from 60.000 to 55.000
  [UPDATE]:  Step 9 of 100 [9.000 %] (Energy = -1243)

  ****************************************
   ENERGY COMPARISON
     STEP             : 9   
     GLOBAL           : -1243
     CURRENT          : -1243
     DIFFERENCE       : 0
     SHORT RANGE      : 670
     LONG RANGE       : -1156
     SUPER LONG RANGE : -757
     ANGLES           : 0
  ****************************************

  [INFO]:    QUENCH: Updating temperature from 55.000 to 50.000
  [UPDATE]:  Step 10 of 100 [10.000 %] (Energy = -1528)
  [INFO]:    Saving coordinates...
  [INFO]:    QUENCH: Updating temperature from 50.000 to 45.000
  [INFO]:    QUENCH: Updating temperature from 45.000 to 40.000
  [UPDATE]:  Step 12 of 100 [12.000 %] (Energy = -1804)

  ****************************************
   ENERGY COMPARISON
     STEP             : 12   
     GLOBAL           : -1804
     CURRENT          : -1804
     DIFFERENCE       : 0
     SHORT RANGE      : 148
     LONG RANGE       : -1152
     SUPER LONG RANGE : -800
     ANGLES           : 0
  ****************************************

  [INFO]:    QUENCH: Updating temperature from 40.000 to 35.000
  [INFO]:    QUENCH: Updating temperature from 35.000 to 30.000
  [INFO]:    QUENCH: Updating temperature from 30.000 to 25.000
  [UPDATE]:  Step 15 of 100 [15.000 %] (Energy = -2511)
  [INFO]:    Saving coordinates...

  ****************************************
   ENERGY COMPARISON
     STEP             : 15   
     GLOBAL           : -2511
     CURRENT          : -2511
     DIFFERENCE       : 0
     SHORT RANGE      : -470
     LONG RANGE       : -1250
     SUPER LONG RANGE : -791
     ANGLES           : 0
  ****************************************

  [INFO]:    QUENCH: Updating temperature from 25.000 to 20.000
  [INFO]:    QUENCH: Updating temperature from 20.000 to 15.000
  [INFO]:    QUENCH: Updating temperature from 15.000 to 10.000
  [UPDATE]:  Step 18 of 100 [18.000 %] (Energy = -2520)

  ****************************************
   ENERGY COMPARISON
     STEP             : 18   
     GLOBAL           : -2520
     CURRENT          : -2520
     DIFFERENCE       : 0
     SHORT RANGE      : -514
     LONG RANGE       : -1226
     SUPER LONG RANGE : -780
     ANGLES           : 0
  ****************************************

  [INFO]:    Reached target temperature of [10.0] - no change
  [UPDATE]:  Step 20 of 100 [20.000 %] (Energy = -2804)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 21 of 100 [21.000 %] (Energy = -2652)

  ****************************************
   ENERGY COMPARISON
     STEP             : 21   
     GLOBAL           : -2652
     CURRENT          : -2652
     DIFFERENCE       : 0
     SHORT RANGE      : -685
     LONG RANGE       : -1200
     SUPER LONG RANGE : -767
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 24 of 100 [24.000 %] (Energy = -2647)

  ****************************************
   ENERGY COMPARISON
     STEP             : 24   
     GLOBAL           : -2647
     CURRENT          : -2647
     DIFFERENCE       : 0
     SHORT RANGE      : -706
     LONG RANGE       : -1178
     SUPER LONG RANGE : -763
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 25 of 100 [25.000 %] (Energy = -2636)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 27 of 100 [27.000 %] (Energy = -2672)

  ****************************************
   ENERGY COMPARISON
     STEP             : 27   
     GLOBAL           : -2672
     CURRENT          : -2672
     DIFFERENCE       : 0
     SHORT RANGE      : -781
     LONG RANGE       : -1156
     SUPER LONG RANGE : -735
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 30 of 100 [30.000 %] (Energy = -2583)
  [INFO]:    Saving coordinates...

  ****************************************
   ENERGY COMPARISON
     STEP             : 30   
     GLOBAL           : -2583
     CURRENT          : -2583
     DIFFERENCE       : 0
     SHORT RANGE      : -702
     LONG RANGE       : -1152
     SUPER LONG RANGE : -729
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 33 of 100 [33.000 %] (Energy = -2699)

  ****************************************
   ENERGY COMPARISON
     STEP             : 33   
     GLOBAL           : -2699
     CURRENT          : -2699
     DIFFERENCE       : 0
     SHORT RANGE      : -845
     LONG RANGE       : -1132
     SUPER LONG RANGE : -722
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 35 of 100 [35.000 %] (Energy = -2705)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 36 of 100 [36.000 %] (Energy = -2907)

  ****************************************
   ENERGY COMPARISON
     STEP             : 36   
     GLOBAL           : -2907
     CURRENT          : -2907
     DIFFERENCE       : 0
     SHORT RANGE      : -1015
     LONG RANGE       : -1150
     SUPER LONG RANGE : -742
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 39 of 100 [39.000 %] (Energy = -2977)

  ****************************************
   ENERGY COMPARISON
     STEP             : 39   
     GLOBAL           : -2977
     CURRENT          : -2977
     DIFFERENCE       : 0
     SHORT RANGE      : -1078
     LONG RANGE       : -1158
     SUPER LONG RANGE : -741
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 40 of 100 [40.000 %] (Energy = -2868)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 42 of 100 [42.000 %] (Energy = -2867)

  ****************************************
   ENERGY COMPARISON
     STEP             : 42   
     GLOBAL           : -2867
     CURRENT          : -2867
     DIFFERENCE       : 0
     SHORT RANGE      : -1078
     LONG RANGE       : -1070
     SUPER LONG RANGE : -719
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 45 of 100 [45.000 %] (Energy = -2845)
  [INFO]:    Saving coordinates...

  ****************************************
   ENERGY COMPARISON
     STEP             : 45   
     GLOBAL           : -2845
     CURRENT          : -2845
     DIFFERENCE       : 0
     SHORT RANGE      : -1054
     LONG RANGE       : -1082
     SUPER LONG RANGE : -709
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 48 of 100 [48.000 %] (Energy = -2992)

  ****************************************
   ENERGY COMPARISON
     STEP             : 48   
     GLOBAL           : -2992
     CURRENT          : -2992
     DIFFERENCE       : 0
     SHORT RANGE      : -1180
     LONG RANGE       : -1092
     SUPER LONG RANGE : -720
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 50 of 100 [50.000 %] (Energy = -2872)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 51 of 100 [51.000 %] (Energy = -2805)

  ****************************************
   ENERGY COMPARISON
     STEP             : 51   
     GLOBAL           : -2805
     CURRENT          : -2805
     DIFFERENCE       : 0
     SHORT RANGE      : -1060
     LONG RANGE       : -1046
     SUPER LONG RANGE : -699
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 54 of 100 [54.000 %] (Energy = -2822)

  ****************************************
   ENERGY COMPARISON
     STEP             : 54   
     GLOBAL           : -2822
     CURRENT          : -2822
     DIFFERENCE       : 0
     SHORT RANGE      : -1056
     LONG RANGE       : -1060
     SUPER LONG RANGE : -706
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 55 of 100 [55.000 %] (Energy = -2835)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 57 of 100 [57.000 %] (Energy = -2908)

  ****************************************
   ENERGY COMPARISON
     STEP             : 57   
     GLOBAL           : -2908
     CURRENT          : -2908
     DIFFERENCE       : 0
     SHORT RANGE      : -1124
     LONG RANGE       : -1070
     SUPER LONG RANGE : -714
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 60 of 100 [60.000 %] (Energy = -2920)
  [INFO]:    Saving coordinates...

  ****************************************
   ENERGY COMPARISON
     STEP             : 60   
     GLOBAL           : -2920
     CURRENT          : -2920
     DIFFERENCE       : 0
     SHORT RANGE      : -1132
     LONG RANGE       : -1072
     SUPER LONG RANGE : -716
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 63 of 100 [63.000 %] (Energy = -2787)

  ****************************************
   ENERGY COMPARISON
     STEP             : 63   
     GLOBAL           : -2787
     CURRENT          : -2787
     DIFFERENCE       : 0
     SHORT RANGE      : -1034
     LONG RANGE       : -1058
     SUPER LONG RANGE : -695
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 65 of 100 [65.000 %] (Energy = -2823)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 66 of 100 [66.000 %] (Energy = -2742)

  ****************************************
   ENERGY COMPARISON
     STEP             : 66   
     GLOBAL           : -2742
     CURRENT          : -2742
     DIFFERENCE       : 0
     SHORT RANGE      : -1027
     LONG RANGE       : -1026
     SUPER LONG RANGE : -689
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 69 of 100 [69.000 %] (Energy = -2784)

  ****************************************
   ENERGY COMPARISON
     STEP             : 69   
     GLOBAL           : -2784
     CURRENT          : -2784
     DIFFERENCE       : 0
     SHORT RANGE      : -1068
     LONG RANGE       : -1026
     SUPER LONG RANGE : -690
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 70 of 100 [70.000 %] (Energy = -2909)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 72 of 100 [72.000 %] (Energy = -2683)

  ****************************************
   ENERGY COMPARISON
     STEP             : 72   
     GLOBAL           : -2683
     CURRENT          : -2683
     DIFFERENCE       : 0
     SHORT RANGE      : -989
     LONG RANGE       : -1014
     SUPER LONG RANGE : -680
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 75 of 100 [75.000 %] (Energy = -2877)
  [INFO]:    Saving coordinates...

  ****************************************
   ENERGY COMPARISON
     STEP             : 75   
     GLOBAL           : -2877
     CURRENT          : -2877
     DIFFERENCE       : 0
     SHORT RANGE      : -1110
     LONG RANGE       : -1060
     SUPER LONG RANGE : -707
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 78 of 100 [78.000 %] (Energy = -2764)

  ****************************************
   ENERGY COMPARISON
     STEP             : 78   
     GLOBAL           : -2764
     CURRENT          : -2764
     DIFFERENCE       : 0
     SHORT RANGE      : -1049
     LONG RANGE       : -1016
     SUPER LONG RANGE : -699
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 80 of 100 [80.000 %] (Energy = -2836)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 81 of 100 [81.000 %] (Energy = -2827)

  ****************************************
   ENERGY COMPARISON
     STEP             : 81   
     GLOBAL           : -2827
     CURRENT          : -2827
     DIFFERENCE       : 0
     SHORT RANGE      : -1090
     LONG RANGE       : -1038
     SUPER LONG RANGE : -699
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 84 of 100 [84.000 %] (Energy = -2865)

  ****************************************
   ENERGY COMPARISON
     STEP             : 84   
     GLOBAL           : -2865
     CURRENT          : -2865
     DIFFERENCE       : 0
     SHORT RANGE      : -1127
     LONG RANGE       : -1040
     SUPER LONG RANGE : -698
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 85 of 100 [85.000 %] (Energy = -2918)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 87 of 100 [87.000 %] (Energy = -2858)

  ****************************************
   ENERGY COMPARISON
     STEP             : 87   
     GLOBAL           : -2858
     CURRENT          : -2858
     DIFFERENCE       : 0
     SHORT RANGE      : -1130
     LONG RANGE       : -1056
     SUPER LONG RANGE : -672
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 90 of 100 [90.000 %] (Energy = -2925)
  [INFO]:    Saving coordinates...

  ****************************************
   ENERGY COMPARISON
     STEP             : 90   
     GLOBAL           : -2925
     CURRENT          : -2925
     DIFFERENCE       : 0
     SHORT RANGE      : -1181
     LONG RANGE       : -1050
     SUPER LONG RANGE : -694
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 93 of 100 [93.000 %] (Energy = -2958)

  ****************************************
   ENERGY COMPARISON
     STEP             : 93   
     GLOBAL           : -2958
     CURRENT          : -2958
     DIFFERENCE       : 0
     SHORT RANGE      : -1170
     LONG RANGE       : -1074
     SUPER LONG RANGE : -714
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 95 of 100 [95.000 %] (Energy = -3086)
  [INFO]:    Saving coordinates...
  [UPDATE]:  Step 96 of 100 [96.000 %] (Energy = -2916)

  ****************************************
   ENERGY COMPARISON
     STEP             : 96   
     GLOBAL           : -2916
     CURRENT          : -2916
     DIFFERENCE       : 0
     SHORT RANGE      : -1134
     LONG RANGE       : -1078
     SUPER LONG RANGE : -704
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 99 of 100 [99.000 %] (Energy = -2894)

  ****************************************
   ENERGY COMPARISON
     STEP             : 99   
     GLOBAL           : -2894
     CURRENT          : -2894
     DIFFERENCE       : 0
     SHORT RANGE      : -1165
     LONG RANGE       : -1042
     SUPER LONG RANGE : -687
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 100 of 100 [100.000 %] (Energy = -2935)
  [INFO]:    Writing restart file on step 100...

  [INFO]:    Simulation complete
  [INFO]:    Simulation finished at 2026-07-06 12:35:25.371640
  [INFO]:    Simulation time:  0 hours, 0 minutes, 0 seconds

  [INFO]:    Performing final analysis output...
  [INFO]:    Writing restart file on step 100...
  [INFO]:    .... done!
             
             We hope the results are all you hoped for!


