[Wed Jul 12 16:02:33 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir0/316/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 atm

Stage 2: This LAMMPS calculation has 4 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/316/pcff+.frc)
		Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536)
		The nonbond terms are handled with a simple cutoff at 9.5 Angstrom.
		The long-range van der Waals interactions are included via tail corrections.
		LAMMPS initialized for layer perpendicular to Z.
	
	Stage 2.2: Set the velocities for 298.2 K
	
	Stage 2.3: NVT integration for 200 ps with a timestep of 1 fs
		T is 298.2 K
	
	Stage 2.4: Surface tension calculation using NVT integration
		for 200 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 atm

Stage 2: This LAMMPS calculation has 4 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/316/pcff+.frc)
		Current system formula: K31Na2Li10Mg206S31Cl393O2892H5536 (K31Na2Li10Mg206S31Cl393O2892H5536)
		The nonbond terms are handled with a simple cutoff at 9.5 Angstrom.
		The long-range van der Waals interactions are included via tail corrections.
		LAMMPS initialized for layer perpendicular to Z.
	
	Stage 2.2: Set the velocities for 298.2 K
	
	Stage 2.3: NVT integration for 200 ps with a timestep of 1 fs
		T is 298.2 K
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:     200000                 fs           
		                 T:     298.22 +/- 0.67        K                        0     0.0%
		                 P:       2620 +/- 140         atm                      0     0.0%
		                 V:      95590 +/- 580         Ang^3                    0     0.0%
		               rho:     1.2703 +/- 0.0078      g/mL                     0     0.0%
		            Etotal:    -665000 +/- 2900        kJ/mol                1000    10.0%
		              Epot:    -688600 +/- 2900        kJ/mol                1000    10.0%
		              Ekin:      23550 +/- 53          kJ/mol                   0     0.0%
		              Evdw:      98250 +/- 130         kJ/mol                1000    10.0%
		             Ecoul:    -787600 +/- 2900        kJ/mol                1000    10.0%
		               Sxx:      -3870 +/- 330         atm                      0     0.0%
		               Syy:      -3990 +/- 200         atm                      0     0.0%
		               Szz:         13 +/- 13          atm                      0     0.0%
		               Syz:          1 +/- 8.8         atm                      0     0.0%
		               Sxz:         -4 +/- 11          atm                      0     0.0%
		               Sxy:         40 +/- 130         atm                      0     0.0%

	Stage 2.4: Surface tension calculation using NVT integration
		for 200 ps with a timestep of 1 fs, T is 298.2 K
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:     200000                 fs           
		                 T:     298.45 +/- 0.13        K                        0     0.0%
		                 P:       2440 +/- 150         atm                   1000    10.0%
		                 V:      97270 +/- 230         Ang^3                 3000    30.0%
		               rho:     1.2481 +/- 0.003       g/mL                  3000    30.0%
		            Etotal:    -657400 +/- 2300        kJ/mol                   0     0.0%
		              Epot:    -681000 +/- 2300        kJ/mol                   0     0.0%
		              Ekin:      23569 +/- 10          kJ/mol                   0     0.0%
		              Evdw:      97430 +/- 81          kJ/mol                1000    10.0%
		             Ecoul:    -779200 +/- 2300        kJ/mol                   0     0.0%
		               Sxx:      -4040 +/- 190         atm                      0     0.0%
		               Syy:      -3200 +/- 280         atm                   2000    20.0%
		               Szz:        3.3 +/- 9.8         atm                      0     0.0%
		               Syz:       -4.8 +/- 6.7         atm                      0     0.0%
		               Sxz:          0 +/- 8           atm                      0     0.0%
		               Sxy:        290 +/- 210         atm                      0     0.0%
		   Surface_Tension:      -1140 +/- 71          mN/m                     0     0.0%


Surface Tension

Note: the surface tension calculation assumes that the slab model
is oriented perpendicularly to the z simulation direction.
For the current system the z direction is 60.91 Angstroms (and 
the x and y directions are 40 and 40 Angstroms respectively).


	LAMMPS stage successfully completed on 32 core(s) on Wed 12 July 2023 at 16:26:58 CST after 1458 s (0:24:18)


Entire job completed on Wed 12 July 2023 at 16:26:58 CST after 1458 s (0:24:18)
and running 1 tasks.