[Fri May 03 11:22:46 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/765/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/dir500/765/pcff+.frc)
		Current system formula: Mg38Cl76O2109H4218 (Mg2Cl4O111H222)
		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/dir500/765/pcff+.frc)
		Current system formula: Mg38Cl76O2109H4218 (Mg2Cl4O111H222)
		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:     298.17 +/- 0.12        K                        0     0.0%
		                 P:      -97.1 +/- 2.6         atm                      0     0.0%
		                 V:     199229 +/- 0           Ang^3                    0     0.0%
		               rho:   0.346833 +/- 0           g/mL                     0     0.0%
		            Etotal:    -169467 +/- 21          kJ/mol                   0     0.0%
		              Epot:    -185573 +/- 21          kJ/mol                   0     0.0%
		              Ekin:    16105.8 +/- 6.7         kJ/mol                   0     0.0%
		              Evdw:      33546 +/- 14          kJ/mol                   0     0.0%
		             Ecoul:    -219119 +/- 31          kJ/mol                   0     0.0%
		               Sxx:      132.2 +/- 5.1         atm                      0     0.0%
		               Syy:      129.8 +/- 4.7         atm                      0     0.0%
		               Szz:       29.3 +/- 1.8         atm                      0     0.0%
		               Syz:        0.5 +/- 1.6         atm                      0     0.0%
		               Sxz:       -0.1 +/- 1.2         atm                      0     0.0%
		               Sxy:          0 +/- 2.2         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:    298.229 +/- 0.095       K                        0     0.0%
		                 P:      -97.3 +/- 2           atm                      0     0.0%
		                 V:     199229 +/- 0           Ang^3                    0     0.0%
		               rho:   0.346833 +/- 0           g/mL                     0     0.0%
		            Etotal:    -169453 +/- 17          kJ/mol                   0     0.0%
		              Epot:    -185562 +/- 14          kJ/mol                   0     0.0%
		              Ekin:    16108.8 +/- 5.1         kJ/mol                   0     0.0%
		              Evdw:      33544 +/- 14          kJ/mol                   0     0.0%
		             Ecoul:    -219105 +/- 27          kJ/mol                   0     0.0%
		               Sxx:      131.7 +/- 3.7         atm                      0     0.0%
		               Syy:      130.8 +/- 3.6         atm                      0     0.0%
		               Szz:       29.5 +/- 1.8         atm                      0     0.0%
		               Syz:       -0.6 +/- 1.5         atm                      0     0.0%
		               Sxz:       -2.1 +/- 2.1         atm                      0     0.0%
		               Sxy:        0.9 +/- 2           atm                      0     0.0%
		   Surface_Tension:       63.4 +/- 2.1         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 40.25 and 40.25 Angstroms respectively).


	LAMMPS stage successfully completed on 8 core(s) on Sat 04 May 2024 at 08:21:27 CST after 75515 s (20:58:35)


Entire job completed on Sat 04 May 2024 at 08:21:28 CST after 75516 s (20:58:36)
and running 1 tasks.