[Fri May 03 17:59:57 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/772/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

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/dir500/772/pcff+.frc)
		Current system formula: O2200H4400 (OH2)
		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: Surface tension calculation using 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

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/dir500/772/pcff+.frc)
		Current system formula: O2200H4400 (OH2)
		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: Surface tension calculation using 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:     297.93 +/- 0.62        K                        0     0.0%
		                 P:      -95.1 +/- 5.7         atm                      0     0.0%
		                 V:     201600 +/- 0           Ang^3                    0     0.0%
		               rho:   0.326456 +/- 0           g/mL                     0     0.0%
		            Etotal:     -80290 +/- 100         kJ/mol                   0     0.0%
		              Epot:     -96631 +/- 70          kJ/mol                   0     0.0%
		              Ekin:      16345 +/- 34          kJ/mol                   0     0.0%
		              Evdw:      23389 +/- 33          kJ/mol                   0     0.0%
		             Ecoul:    -120020 +/- 89          kJ/mol                   0     0.0%
		               Sxx:      134.4 +/- 8.9         atm                      0     0.0%
		               Syy:      121.9 +/- 8.4         atm                      0     0.0%
		               Szz:         29 +/- 5.5         atm                      0     0.0%
		               Syz:       -0.1 +/- 3.9         atm                      0     0.0%
		               Sxz:       -0.4 +/- 3.2         atm                      0     0.0%
		               Sxy:       -0.1 +/- 4.7         atm                      0     0.0%
		   Surface_Tension:       63.3 +/- 4.8         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 126 Angstroms (and 
the x and y directions are 40 and 40 Angstroms respectively).


	LAMMPS stage successfully completed on 8 core(s) on Fri 03 May 2024 at 19:10:16 CST after 4212 s (1:10:12)


Entire job completed on Fri 03 May 2024 at 19:10:16 CST after 4212 s (1:10:12)
and running 1 tasks.