

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

+-------------------------------------------------+
|                                                 |
|                      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 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_STEP_MULTIPLIER set - using default [50]
No TSMMC_INTERPOLATION_MODE set - using default [LINEAR]
No TSMMC_FIXED_OFFSET set - using default [False]
No ANA_INTSCAL set - using default [10]
No ANA_DISTMAP set - using default [10]
No ANA_ACCEPTANCE set - using default [10]
No ANA_INTER_RESIDUE set - using default [10]
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_AT_END 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     : 50
Num. equilibration steps  : 10
Save equilibration frames : True
Expected number of frames : 6
Start temperature         : 100.00
Final temperature         : 80.00
Lattice-to-Angstroms      :  3.65
Autocenter                : False
Save at end only          : False

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

BOX DIMENSIONS                 : 20 x 20 x 20
Total occupied volume fraction : 0.01000
Total conc. of solute(s)       : 0.042700693494 (M)

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

Quench running as equilibration: FALSE
Number of steps for quenching:  20
QUENCH FREQ  : 1
QUENCH START : 100.00 
QUENCH STEP  : 1.00 
QUENCH END   : 80.00 

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

Chain group 1:
   10 copies of the following chain:
   BBBBBBBB


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

Print-to-screen frequency    : 10
XTC out frequency            : 10
Energy out frequency         : 10
Overal analysis frequency    : 10
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 12:34:51.945428

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

  ****************************************
   ENERGY COMPARISON
     STEP             : 0   
     GLOBAL           : -3490
     SHORT RANGE      : -2280
     LONG RANGE       : -1210
     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 :     88.4 MB   (actual; incl. Python + numpy)
  ****************************************


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

Start time: 2026-07-06 12:34:51.945428
  [INFO]:    QUENCH: Updating temperature from 100.000 to 99.000
  [INFO]:    QUENCH: Updating temperature from 99.000 to 98.000
  [INFO]:    Cluster resize rejection
  [INFO]:    QUENCH: Updating temperature from 98.000 to 97.000
  [INFO]:    QUENCH: Updating temperature from 97.000 to 96.000
  [INFO]:    QUENCH: Updating temperature from 96.000 to 95.000
  [INFO]:    QUENCH: Updating temperature from 95.000 to 94.000
  [INFO]:    QUENCH: Updating temperature from 94.000 to 93.000
  [INFO]:    QUENCH: Updating temperature from 93.000 to 92.000
  [INFO]:    QUENCH: Updating temperature from 92.000 to 91.000
  [INFO]:    Multichain re-arrangement accepted [dE = -880] 
             (number of chains: 2)
  [INFO]:    QUENCH: Updating temperature from 91.000 to 90.000
  [UPDATE]:  Step 10 of 50 [20.000 %] (Energy = -5910)

  ****************************************
   ENERGY COMPARISON
     STEP             : 10   
     GLOBAL           : -5910
     CURRENT          : -5910
     DIFFERENCE       : 0
     SHORT RANGE      : -3840
     LONG RANGE       : -2070
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    QUENCH: Updating temperature from 90.000 to 89.000
  [INFO]:    QUENCH: Updating temperature from 89.000 to 88.000
  [INFO]:    QUENCH: Updating temperature from 88.000 to 87.000
  [INFO]:    QUENCH: Updating temperature from 87.000 to 86.000
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: ACCEPTED [dE = -16030.00000]
  [INFO]:    QUENCH: Updating temperature from 86.000 to 85.000
  [INFO]:    QUENCH: Updating temperature from 85.000 to 84.000
  [INFO]:    QUENCH: Updating temperature from 84.000 to 83.000
  [INFO]:    QUENCH: Updating temperature from 83.000 to 82.000
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: ACCEPTED [dE = 50.00000]
  [UPDATE]:  Step 20 of 50 [40.000 %] (Energy = -23490)

  ****************************************
   ENERGY COMPARISON
     STEP             : 20   
     GLOBAL           : -23490
     CURRENT          : -23490
     DIFFERENCE       : 0
     SHORT RANGE      : -11580
     LONG RANGE       : -11910
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Writing restart file on step 20...
  [INFO]:    QUENCH: Updating temperature from 82.000 to 81.000
  [INFO]:    QUENCH: Updating temperature from 81.000 to 80.000
  [INFO]:    Reached target temperature of [80.0] - no change
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: REJECTED [dE = 660.00000]
  [UPDATE]:  Step 30 of 50 [60.000 %] (Energy = -24390)

  ****************************************
   ENERGY COMPARISON
     STEP             : 30   
     GLOBAL           : -24390
     CURRENT          : -24390
     DIFFERENCE       : 0
     SHORT RANGE      : -12180
     LONG RANGE       : -12210
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: REJECTED [dE = 1110.00000]
  [UPDATE]:  Step 40 of 50 [80.000 %] (Energy = -24510)

  ****************************************
   ENERGY COMPARISON
     STEP             : 40   
     GLOBAL           : -24510
     CURRENT          : -24510
     DIFFERENCE       : 0
     SHORT RANGE      : -12240
     LONG RANGE       : -12270
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Writing restart file on step 40...
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: ACCEPTED [dE = 1040.00000]
  [INFO]:    Multichain re-arrangement accepted [dE = -240] 
             (number of chains: 1)
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: REJECTED [dE = -170.00000]
  [UPDATE]:  Step 50 of 50 [100.000 %] (Energy = -23480)

  ****************************************
   ENERGY COMPARISON
     STEP             : 50   
     GLOBAL           : -23480
     CURRENT          : -23480
     DIFFERENCE       : 0
     SHORT RANGE      : -11660
     LONG RANGE       : -11820
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************


  [INFO]:    Simulation complete
  [INFO]:    Simulation finished at 2026-07-06 12:34:54.037404
  [INFO]:    Simulation time:  0 hours, 0 minutes, 2 seconds

  [INFO]:    Performing final analysis output...
  [INFO]:    Writing restart file on step 50...
  [INFO]:    .... done!
             
             We hope the results are all you hoped for!


