[Sun Oct 08 10:45:22 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/627/pcff+.frc 	 md5 sum: 271FB553B535FE0449E31A6F8A0898D3

MedeA version 3.6.0

#-------------------------------------------------------------------------------
#                This calculation has 2 stages
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 1 fs
	       T = 298.2 K
	       P = 1 bar

Stage 2: This LAMMPS calculation has 3 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/627/pcff+.frc)
		Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624)
		The nonbond terms are handled with a cutoff at 12 Angstrom.
		The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001.
		The long-range van der Waals interactions are included via tail corrections.
	
	Stage 2.2: Set the velocities for 298.2 K
	
	Stage 2.3: NVT integration for 100 ps with a timestep of 1 fs
		T is 298.2 K
	


#-------------------------------------------------------------------------------
#                Running the calculation
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 1 fs
	       T = 298.2 K
	       P = 1 bar

Stage 2: This LAMMPS calculation has 3 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/627/pcff+.frc)
		Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624)
		The nonbond terms are handled with a cutoff at 12 Angstrom.
		The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001.
		The long-range van der Waals interactions are included via tail corrections.
	
	Stage 2.2: Set the velocities for 298.2 K
	
	Stage 2.3: NVT integration for 100 ps with a timestep of 1 fs
		T is 298.2 K
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:     100000                 fs           
		                 T:     298.16 +/- 0.18        K                        0     0.0%
		                 P:       -197 +/- 31          atm                      0     0.0%
		                 V:     141184 +/- 0           Ang^3                    0     0.0%
		               rho:    1.40793 +/- 0           g/mL                     0     0.0%
		            Etotal:   -1175100 +/- 110         kJ/mol                   0     0.0%
		              Epot:   -1203630 +/- 100         kJ/mol                   0     0.0%
		              Ekin:      28525 +/- 17          kJ/mol                   0     0.0%
		              Evdw:     133700 +/- 120         kJ/mol                   0     0.0%
		             Ecoul:   -1337800 +/- 160         kJ/mol                   0     0.0%
		               Sxx:       -212 +/- 45          atm                   1000    10.0%
		               Syy:       -241 +/- 35          atm                      0     0.0%
		               Szz:       1054 +/- 44          atm                      0     0.0%
		               Syz:        -33 +/- 38          atm                      0     0.0%
		               Sxz:         29 +/- 33          atm                      0     0.0%
		               Sxy:         -3 +/- 32          atm                      0     0.0%


	Group Interactions analysis for groups Layer1/Layer2
	(total interaction energy evaluations = 1000)
--------------------------------------------------------------------
		     smallest E_ab =      -1307  kJ/mol
		      largest E_ab =      -1137  kJ/mol
		              mean =      -1228  kJ/mol
		   mean of squares =  1.509e+06 (kJ/mol)^2
		standard deviation =      25.57  kJ/mol
--------------------------------------------------------------------


	LAMMPS stage successfully completed on 32 core(s) on Sun 08 October 2023 at 11:08:49 CST after 1401 s (0:23:21)


Entire job completed on Sun 08 October 2023 at 11:08:49 CST after 1401 s (0:23:21)
and running 1 tasks.