[Fri May 03 16:13:04 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/770/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/dir500/770/pcff+.frc)
		Current system formula: O2200H4400 (OH2)
		The nonbond terms are handled with a simple cutoff at 12 Angstrom.
		The long-range van der Waals interactions are included via tail corrections.
		LAMMPS initialized for layer perpendicular to Z.
	
	Stage 2.2: Compress Layer using conjugate gradients and linesearch fast
	                           Target thickness: To final density of 0.997047
	                Relative energy convergence: 0.0
	                          Force convergence: 1.0
	                      Maximum atomic motion: 0.1
	               Maximum number of iterations: 5000
	        Maximum number of force evaluations: 10000
	         Equilibration for 100 ps with a timestep of 1 fs at temperature 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/dir500/770/pcff+.frc)
		Current system formula: O2200H4400 (OH2)
		The nonbond terms are handled with a simple cutoff at 12 Angstrom.
		The long-range van der Waals interactions are included via tail corrections.
		LAMMPS initialized for layer perpendicular to Z.
	
	Stage 2.2: Compress Layer using conjugate gradients and linesearch fast
	                           Target thickness: To final density of 0.997047
	                Relative energy convergence: 0.0
	                          Force convergence: 1.0
	                      Maximum atomic motion: 0.1
	               Maximum number of iterations: 5000
	        Maximum number of force evaluations: 10000
	         Equilibration for 100 ps with a timestep of 1 fs at temperature 298.2 K
	
		The minimization finished after 5000 steps ending because the max iterations

		The final density is 0.9970, with a thickness 41.2551 Angstroms
	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:      297.9 +/- 1.5         K                        0     0.0%
		                 P:       -530 +/- 170         atm                      0     0.0%
		                 V:      69480 +/- 340         Ang^3                 2000    20.0%
		               rho:     0.9475 +/- 0.0046      g/mL                  2000    20.0%
		            Etotal:     -86700 +/- 2300        kJ/mol                   0     0.0%
		              Epot:    -103100 +/- 2300        kJ/mol                   0     0.0%
		              Ekin:      16342 +/- 81          kJ/mol                   0     0.0%
		              Evdw:      25156 +/- 73          kJ/mol                   0     0.0%
		             Ecoul:    -128200 +/- 2200        kJ/mol                   0     0.0%
		               Sxx:        800 +/- 250         atm                      0     0.0%
		               Syy:        790 +/- 360         atm                      0     0.0%
		               Szz:          1 +/- 11          atm                      0     0.0%
		               Syz:        1.9 +/- 9.8         atm                      0     0.0%
		               Sxz:       -3.8 +/- 9.4         atm                      0     0.0%
		               Sxy:        -90 +/- 160         atm                      0     0.0%
		   Surface_Tension:        173 +/- 54          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 44.64 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 16:53:49 CST after 2437 s (0:40:37)


Entire job completed on Fri 03 May 2024 at 16:53:49 CST after 2437 s (0:40:37)
and running 1 tasks.