

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

+-------------------------------------------------+
|                                                 |
|                      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 CHAIN set - using default [[]]
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_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_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]
Loaded restart information from: in.pimms

############################
#   Reading Restart File   #
############################

Restart file dimensions:    [20, 20, 20]
Restart file hardwall flag: False

--> Read in 20 different chain types from the restart file
--> Chain(s) read in from restart file are as follows:
    10 copies of A
    10 copies of B
    10 copies of C
    10 copies of D
    10 copies of E
    10 copies of AA
    10 copies of BB
    10 copies of CC
    10 copies of DD
    10 copies of EE
    10 copies of AAA
    10 copies of BBB
    10 copies of CCC
    10 copies of DDD
    10 copies of EEE
    10 copies of AAAA
    10 copies of BBBB
    10 copies of CCCC
    10 copies of DDDD
    10 copies of EEEE


Setting DIMENSIONS based on ...
Dimensions in restart file matched keyfile: [20, 20, 20]

.... Restart file processed
############################

****************************************

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

--> System Overview
Total number of steps     : 100
Num. equilibration steps  : 20
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          : False

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

BOX DIMENSIONS                 : 20 x 20 x 20
Total occupied volume fraction : 0.06250
Total conc. of solute(s)       : 0.854013869886 (M)

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

NO TEMPERATURE QUENCH IN EFFECT

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

RESTART FILE PROVIDED: System components from restart file described above
Chain group 1:
   10 copies of the following chain:
   A

Chain group 2:
   10 copies of the following chain:
   B

Chain group 3:
   10 copies of the following chain:
   C

Chain group 4:
   10 copies of the following chain:
   D

Chain group 5:
   10 copies of the following chain:
   E

Chain group 6:
   10 copies of the following chain:
   AA

Chain group 7:
   10 copies of the following chain:
   BB

Chain group 8:
   10 copies of the following chain:
   CC

Chain group 9:
   10 copies of the following chain:
   DD

Chain group 10:
   10 copies of the following chain:
   EE

Chain group 11:
   10 copies of the following chain:
   AAA

Chain group 12:
   10 copies of the following chain:
   BBB

Chain group 13:
   10 copies of the following chain:
   CCC

Chain group 14:
   10 copies of the following chain:
   DDD

Chain group 15:
   10 copies of the following chain:
   EEE

Chain group 16:
   10 copies of the following chain:
   AAAA

Chain group 17:
   10 copies of the following chain:
   BBBB

Chain group 18:
   10 copies of the following chain:
   CCCC

Chain group 19:
   10 copies of the following chain:
   DDDD

Chain group 20:
   10 copies of the following chain:
   EEEE


****************************************
--> 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 [C] and [C]. Setting to 0.0
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [B] and [B]. Setting to 0.0
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [B] and [A]. 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 [E] and [E]. Setting to 0.0
  [STARTUP]: Writing the complete set of parameters used in this
             simulation out to: parameters_used.prm
  [WARNING]: Restart-read file incompatible with hardwall simulation
             -> switching to PBC
  [STARTUP]: Simulation started at 2026-07-06 12:35:12.179333

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

  ****************************************
   ENERGY COMPARISON
     STEP             : 0   
     GLOBAL           : -52837
     SHORT RANGE      : -28289
     LONG RANGE       : -4210
     SUPER LONG RANGE : -20338
     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 :     95.0 MB   (actual; incl. Python + numpy)
  ****************************************


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

Start time: 2026-07-06 12:35:12.179333
  [INFO]:    Rejection because of clash
  [INFO]:    Multichain re-arrangement accepted [dE = -1758]
             (number of chains: 32)
  [UPDATE]:  Step 10 of 100 [10.000 %] (Energy = -56017)

  ****************************************
   ENERGY COMPARISON
     STEP             : 10   
     GLOBAL           : -56017
     CURRENT          : -56017
     DIFFERENCE       : 0
     SHORT RANGE      : -29044
     LONG RANGE       : -4747
     SUPER LONG RANGE : -22226
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: ACCEPTED [dE = -16524.00000]
  [INFO]:    Cluster resize rejection
  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: ACCEPTED [dE = -24579.00000]
  [UPDATE]:  Step 20 of 100 [20.000 %] (Energy = -98086)

  ****************************************
   ENERGY COMPARISON
     STEP             : 20   
     GLOBAL           : -98086
     CURRENT          : -98086
     DIFFERENCE       : 0
     SHORT RANGE      : -27376
     LONG RANGE       : -9540
     SUPER LONG RANGE : -61170
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 30 of 100 [30.000 %] (Energy = -98256)

  ****************************************
   ENERGY COMPARISON
     STEP             : 30   
     GLOBAL           : -98256
     CURRENT          : -98256
     DIFFERENCE       : 0
     SHORT RANGE      : -27863
     LONG RANGE       : -9385
     SUPER LONG RANGE : -61008
     ANGLES           : 0
  ****************************************

  [INFO]:    Multichain re-arrangement accepted [dE = -294] 
             (number of chains: 2)
  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: ACCEPTED [dE = -5614.00000]
  [UPDATE]:  Step 40 of 100 [40.000 %] (Energy = -103899)

  ****************************************
   ENERGY COMPARISON
     STEP             : 40   
     GLOBAL           : -103899
     CURRENT          : -103899
     DIFFERENCE       : 0
     SHORT RANGE      : -28391
     LONG RANGE       : -10278
     SUPER LONG RANGE : -65230
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 6023.00000]
  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: REJECTED [dE = -1205.00000]
  [UPDATE]:  Step 50 of 100 [50.000 %] (Energy = -97450)

  ****************************************
   ENERGY COMPARISON
     STEP             : 50   
     GLOBAL           : -97450
     CURRENT          : -97450
     DIFFERENCE       : 0
     SHORT RANGE      : -28057
     LONG RANGE       : -8901
     SUPER LONG RANGE : -60492
     ANGLES           : 0
  ****************************************

  [INFO]:    Writing restart file on step 50...
  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = -1191.00000]
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [UPDATE]:  Step 60 of 100 [60.000 %] (Energy = -98201)

  ****************************************
   ENERGY COMPARISON
     STEP             : 60   
     GLOBAL           : -98201
     CURRENT          : -98201
     DIFFERENCE       : 0
     SHORT RANGE      : -27820
     LONG RANGE       : -10043
     SUPER LONG RANGE : -60338
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: REJECTED [dE = 2610.00000]
  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: ACCEPTED [dE = -3830.00000]
  [INFO]:    Multichain re-arrangement accepted [dE = 3063] 
             (number of chains: 41)
  [UPDATE]:  Step 70 of 100 [70.000 %] (Energy = -100752)

  ****************************************
   ENERGY COMPARISON
     STEP             : 70   
     GLOBAL           : -100752
     CURRENT          : -100752
     DIFFERENCE       : 0
     SHORT RANGE      : -27456
     LONG RANGE       : -11392
     SUPER LONG RANGE : -61904
     ANGLES           : 0
  ****************************************

  [INFO]:    Multichain re-arrangement accepted [dE = -964] 
             (number of chains: 5)
  [UPDATE]:  Step 80 of 100 [80.000 %] (Energy = -100210)

  ****************************************
   ENERGY COMPARISON
     STEP             : 80   
     GLOBAL           : -100210
     CURRENT          : -100210
     DIFFERENCE       : 0
     SHORT RANGE      : -27226
     LONG RANGE       : -11230
     SUPER LONG RANGE : -61754
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 472.00000]
  [INFO]:    Multichain re-arrangement accepted [dE = -1734]
             (number of chains: 49)
  [INFO]:    Multichain re-arrangement accepted [dE = -37]  (number
             of chains: 9)
  [INFO]:    Multichain re-arrangement accepted [dE = -366] 
             (number of chains: 2)
  [UPDATE]:  Step 90 of 100 [90.000 %] (Energy = -102700)

  ****************************************
   ENERGY COMPARISON
     STEP             : 90   
     GLOBAL           : -102700
     CURRENT          : -102700
     DIFFERENCE       : 0
     SHORT RANGE      : -27093
     LONG RANGE       : -11325
     SUPER LONG RANGE : -64282
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: REJECTED [dE = 4652.00000]
  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    System TSMMC: REJECTED [dE = -551.00000]
  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: REJECTED [dE = 3854.00000]
  [UPDATE]:  Step 100 of 100 [100.000 %] (Energy = -103323)

  ****************************************
   ENERGY COMPARISON
     STEP             : 100   
     GLOBAL           : -103323
     CURRENT          : -103323
     DIFFERENCE       : 0
     SHORT RANGE      : -27276
     LONG RANGE       : -11175
     SUPER LONG RANGE : -64872
     ANGLES           : 0
  ****************************************

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

  [INFO]:    Simulation complete
  [INFO]:    Simulation finished at 2026-07-06 12:35:17.753236
  [INFO]:    Simulation time:  0 hours, 0 minutes, 5 seconds

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


