[Sat May 04 11:47:46 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/779/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 4 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/779/pcff+.frc)
		Current system formula: Na76S38O2261H4218 (Na4S2O119H222)
		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 1 ns with a timestep of 1 fs
		T is 298.2 K
	
	Stage 2.4: Surface tension calculation using NVT integration
		for 2 ns 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 4 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/779/pcff+.frc)
		Current system formula: Na76S38O2261H4218 (Na4S2O119H222)
		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 1 ns with a timestep of 1 fs
		T is 298.2 K
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:  1000000.0                 fs           
		                 T:    298.211 +/- 0.083       K                        0     0.0%
		                 P:      -96.6 +/- 2.3         atm                      0     0.0%
		                 V:     199495 +/- 0           Ang^3                    0     0.0%
		               rho:   0.361183 +/- 0           g/mL                     0     0.0%
		            Etotal:    -154992 +/- 44          kJ/mol                   0     0.0%
		              Epot:    -171665 +/- 44          kJ/mol                   0     0.0%
		              Ekin:    16673.2 +/- 4.7         kJ/mol                   0     0.0%
		              Evdw:      26151 +/- 17          kJ/mol                   0     0.0%
		             Ecoul:    -198424 +/- 54          kJ/mol                   0     0.0%
		               Sxx:      129.3 +/- 4           atm                      0     0.0%
		               Syy:      128.9 +/- 3.9         atm                      0     0.0%
		               Szz:       31.6 +/- 1.6         atm                      0     0.0%
		               Syz:       -1.2 +/- 1           atm                      0     0.0%
		               Sxz:        0.3 +/- 1.6         atm                      0     0.0%
		               Sxy:       -0.5 +/- 2.3         atm                      0     0.0%

	Stage 2.4: Surface tension calculation using NVT integration
		for 2 ns with a timestep of 1 fs, T is 298.2 K
	
		      Property         Value   +/- Uncertainty    Units      After Steps   % Run 
		------------------  ----------     ----------- ------------- ------------ -------
		                 t:  2000000.0                 fs           
		                 T:    298.284 +/- 0.074       K                        0     0.0%
		                 P:      -98.3 +/- 2.2         atm                      0     0.0%
		                 V:     199495 +/- 0           Ang^3                    0     0.0%
		               rho:   0.361183 +/- 0           g/mL                     0     0.0%
		            Etotal:    -155020 +/- 25          kJ/mol                   0     0.0%
		              Epot:    -171697 +/- 24          kJ/mol                   0     0.0%
		              Ekin:    16677.3 +/- 4.1         kJ/mol                   0     0.0%
		              Evdw:      26100 +/- 28          kJ/mol                   0     0.0%
		             Ecoul:    -198417 +/- 37          kJ/mol                   0     0.0%
		               Sxx:      131.2 +/- 3.4         atm                      0     0.0%
		               Syy:      132.4 +/- 4.1         atm                      0     0.0%
		               Szz:       31.2 +/- 1.8         atm                      0     0.0%
		               Syz:        0.2 +/- 1.4         atm                      0     0.0%
		               Sxz:        0.8 +/- 1.4         atm                      0     0.0%
		               Sxy:        0.2 +/- 2.1         atm                      0     0.0%
		   Surface_Tension:       62.7 +/- 1.7         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 123 Angstroms (and 
the x and y directions are 40.27 and 40.27 Angstroms respectively).


	LAMMPS stage successfully completed on 8 core(s) on Sun 05 May 2024 at 19:53:52 CST after 115558 s (32:05:58)


Entire job completed on Sun 05 May 2024 at 19:53:52 CST after 115558 s (32:05:58)
and running 1 tasks.