

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

+-------------------------------------------------+
|                                                 |
|                      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 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 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 2 different chain types from the restart file
--> Chain(s) read in from restart file are as follows:
    10 copies of BBBBBBBB
    10 copies of AAAAAAAAA

--> Also read in additiona; chains from EXTRA_CHAIN keyword
--> Chain(s) read in from EXTRA_CHAIN keyword are as follows:
    10 copies of AAAAAAAAA

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 : 0.02125
Total conc. of solute(s)       : 0.085401386989 (M)

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

NO TEMPERATURE QUENCH IN EFFECT

****************************************
--> Freeze File Settings

Freeze file      : frz.in
Chains to freeze : [1, 2, 3, 4]
** NB: detailed sanity checking will happen after full initiation**

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

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

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


****************************************
--> 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 [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
  [WARNING]: Long-range energy check: No defined long-range interaction
             between [C] and [C]. 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 12:35:18.193492

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

  ****************************************
   ENERGY COMPARISON
     STEP             : 0   
     GLOBAL           : 3892
     SHORT RANGE      : 3892
     LONG RANGE       : 0
     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 :     90.0 MB   (actual; incl. Python + numpy)
  ****************************************


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

Start time: 2026-07-06 12:35:18.193492
  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 1132.00000]
  [UPDATE]:  Step 10 of 100 [10.000 %] (Energy = 5508)

  ****************************************
   ENERGY COMPARISON
     STEP             : 10   
     GLOBAL           : 5508
     CURRENT          : 5508
     DIFFERENCE       : 0
     SHORT RANGE      : 5508
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = -34.00000]
  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 128.00000]
  [UPDATE]:  Step 20 of 100 [20.000 %] (Energy = 5586)

  ****************************************
   ENERGY COMPARISON
     STEP             : 20   
     GLOBAL           : 5586
     CURRENT          : 5586
     DIFFERENCE       : 0
     SHORT RANGE      : 5586
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = -60.00000]
  [INFO]:    Multichain re-arrangement accepted [dE = -2]  (number
             of chains: 1)
  [UPDATE]:  Step 30 of 100 [30.000 %] (Energy = 5584)

  ****************************************
   ENERGY COMPARISON
     STEP             : 30   
     GLOBAL           : 5584
     CURRENT          : 5584
     DIFFERENCE       : 0
     SHORT RANGE      : 5584
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 24.00000]
  [INFO]:    Multichain re-arrangement accepted [dE = -32]  (number
             of chains: 4)
  [UPDATE]:  Step 40 of 100 [40.000 %] (Energy = 5550)

  ****************************************
   ENERGY COMPARISON
     STEP             : 40   
     GLOBAL           : 5550
     CURRENT          : 5550
     DIFFERENCE       : 0
     SHORT RANGE      : 5550
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 10.00000]
  [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]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 0.00000]
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: ACCEPTED [dE = 36.00000]
  [UPDATE]:  Step 50 of 100 [50.000 %] (Energy = 5604)

  ****************************************
   ENERGY COMPARISON
     STEP             : 50   
     GLOBAL           : 5604
     CURRENT          : 5604
     DIFFERENCE       : 0
     SHORT RANGE      : 5604
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Writing restart file on step 50...
  [INFO]:    Multichain re-arrangement accepted [dE = 0]  (number
             of chains: 1)
  [INFO]:    Multichain re-arrangement accepted [dE = -30]  (number
             of chains: 4)
  [INFO]:    Performing System TSMMC...
  [INFO]:    Rejection because of clash
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = -24.00000]
  [UPDATE]:  Step 60 of 100 [60.000 %] (Energy = 5540)

  ****************************************
   ENERGY COMPARISON
     STEP             : 60   
     GLOBAL           : 5540
     CURRENT          : 5540
     DIFFERENCE       : 0
     SHORT RANGE      : 5540
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [UPDATE]:  Step 70 of 100 [70.000 %] (Energy = 5558)

  ****************************************
   ENERGY COMPARISON
     STEP             : 70   
     GLOBAL           : 5558
     CURRENT          : 5558
     DIFFERENCE       : 0
     SHORT RANGE      : 5558
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Performing System TSMMC...
  [INFO]:    Cluster resize rejection
  [INFO]:    Cluster resize rejection
  [INFO]:    System TSMMC: ACCEPTED [dE = 2.00000]
  [INFO]:    Cluster resize rejection
  [UPDATE]:  Step 80 of 100 [80.000 %] (Energy = 5572)

  ****************************************
   ENERGY COMPARISON
     STEP             : 80   
     GLOBAL           : 5572
     CURRENT          : 5572
     DIFFERENCE       : 0
     SHORT RANGE      : 5572
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Multichain re-arrangement accepted [dE = 0]  (number
             of chains: 2)
  [UPDATE]:  Step 90 of 100 [90.000 %] (Energy = 5554)

  ****************************************
   ENERGY COMPARISON
     STEP             : 90   
     GLOBAL           : 5554
     CURRENT          : 5554
     DIFFERENCE       : 0
     SHORT RANGE      : 5554
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

  [INFO]:    Multichain re-arrangement accepted [dE = -22]  (number
             of chains: 4)
  [INFO]:    Multichain re-arrangement accepted [dE = 16]  (number
             of chains: 1)
  [INFO]:    Multichain re-arrangement accepted [dE = 8]  (number
             of chains: 2)
  [INFO]:    Performing System TSMMC...
  [INFO]:    System TSMMC: REJECTED [dE = -40.00000]
  [UPDATE]:  Step 100 of 100 [100.000 %] (Energy = 5534)

  ****************************************
   ENERGY COMPARISON
     STEP             : 100   
     GLOBAL           : 5534
     CURRENT          : 5534
     DIFFERENCE       : 0
     SHORT RANGE      : 5534
     LONG RANGE       : 0
     SUPER LONG RANGE : 0
     ANGLES           : 0
  ****************************************

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

  [INFO]:    Simulation complete
  [INFO]:    Simulation finished at 2026-07-06 12:35:20.123021
  [INFO]:    Simulation time:  0 hours, 0 minutes, 1 seconds

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


