

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

+-------------------------------------------------+
|                                                 |
|                      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 RESIZED_EQUILIBRATION set - using default [False]
No EQUILIBRATION_OFFSET 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_STEP_MULTIPLIER set - using default [50]
No TSMMC_INTERPOLATION_MODE set - using default [LINEAR]
No TSMMC_NUMBER_OF_POINTS set - using default [20]
No TSMMC_FIXED_OFFSET set - using default [False]
No ANA_INTSCAL set - using default [50]
No ANA_DISTMAP set - using default [50]
No ANA_ACCEPTANCE set - using default [50]
No ANA_INTER_RESIDUE set - using default [50]
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]
****************************************

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

--> System Overview
Total number of steps     : 100
Num. equilibration steps  : 10
Save equilibration frames : True
Expected number of frames : 11
Start temperature         : 100.00
Final temperature         : 100.00
Lattice-to-Angstroms      :  3.65
Autocenter                : False
Save at end only          : True

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

BOX DIMENSIONS                 : 10 x 17 x 50
Total occupied volume fraction : 0.02353
Total conc. of solute(s)       : 0.401888879946 (M)

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

NO TEMPERATURE QUENCH IN EFFECT

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

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


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

Print-to-screen frequency    : 50
XTC out frequency            : 10
Energy out frequency         : 1
Overal analysis frequency    : 50
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 [A] and [A]. 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 12:35:11.113058

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

  ****************************************
   ENERGY COMPARISON
     STEP             : 0   
     GLOBAL           : -5250
     SHORT RANGE      : -3900
     LONG RANGE       : -1350
     SUPER LONG RANGE : 0
     ANGLES           : 0

  ****************************************
   MEMORY USAGE
     LATTICE GRIDS    :      0.1 MB   (grid + type_grid)
     ENERGY TABLES    :      0.0 MB   (interaction + angle lookup)
     DATA SUBTOTAL    :      0.1 MB
     PROCESS RESIDENT :     92.0 MB   (actual; incl. Python + numpy)
  ****************************************


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

Start time: 2026-07-06 12:35:11.113058
  [UPDATE]:  Step 10 of 100 [10.000 %] (Energy = -18280)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 10...
  [UPDATE]:  Step 20 of 100 [20.000 %] (Energy = -32130)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 20...
  [UPDATE]:  Step 30 of 100 [30.000 %] (Energy = -36830)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 30...
  [UPDATE]:  Step 40 of 100 [40.000 %] (Energy = -45660)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 40...
  [UPDATE]:  Step 50 of 100 [50.000 %] (Energy = -50560)

  ****************************************
   ENERGY COMPARISON
     STEP             : 50   
     GLOBAL           : -50560
     CURRENT          : -50560
     DIFFERENCE       : 0
     SHORT RANGE      : -28360
     LONG RANGE       : -22200
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Writing restart file on step 50...
  [UPDATE]:  Step 60 of 100 [60.000 %] (Energy = -54000)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 60...
  [UPDATE]:  Step 70 of 100 [70.000 %] (Energy = -52410)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 70...
  [UPDATE]:  Step 80 of 100 [80.000 %] (Energy = -54130)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 80...
  [UPDATE]:  Step 90 of 100 [90.000 %] (Energy = -49430)
  [INFO]:    Saving coordinates...
  [INFO]:    Writing restart file on step 90...
  [UPDATE]:  Step 100 of 100 [100.000 %] (Energy = -54590)

  ****************************************
   ENERGY COMPARISON
     STEP             : 100   
     GLOBAL           : -54590
     CURRENT          : -54590
     DIFFERENCE       : 0
     SHORT RANGE      : -30150
     LONG RANGE       : -24440
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Writing restart file on step 100...

  [INFO]:    Simulation complete
  [INFO]:    Simulation finished at 2026-07-06 12:35:11.744418
  [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!


