[Fri May 03 16:07:41 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/769/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 2 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/769/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: Minimize using conjugate gradients and linesearch fast
	                Relative energy convergence: 0.0
	                          Force convergence: 1.0
	                      Maximum atomic motion: 0.05
	               Maximum number of iterations: 1000
	        Maximum number of force evaluations: 10000
	


#-------------------------------------------------------------------------------
#                Running the calculation
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 1 fs
	       T = 298.2 K

Stage 2: This LAMMPS calculation has 2 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/769/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: Minimize using conjugate gradients and linesearch fast
	                Relative energy convergence: 0.0
	                          Force convergence: 1.0
	                      Maximum atomic motion: 0.05
	               Maximum number of iterations: 1000
	        Maximum number of force evaluations: 10000
	

Note: 2.2_Minimization.out contains warning messages from LAMMPS - examine this file for additional information.

		The minimization finished after 1000 steps ending because the max iterations

		      Property         Value      Units     
		------------------  ---------- -----------  
		            nSteps:       1000              
		      Initial Fmax:     8020.3 kJ/mol/Ang   
		              Fmax:        8.6 kJ/mol/Ang   
		      Initial Frms:      503.2 kJ/mol/Ang   
		              Frms:        0.6 kJ/mol/Ang   
		                 P:     -489.5 atm          
		                 V:   201600.0 Ang^3        
		               rho:     0.3265 g/mL         
		               Sxx:      732.7 atm          
		               Syy:      671.7 atm          
		               Szz:       64.1 atm          
		               Syz:      -14.9 atm          
		               Sxz:       -1.7 atm          
		               Sxy:       32.5 atm          
		      Initial Epot:   151749.5 kJ/mol       
		              Epot:  -128668.9 kJ/mol       
		                 a:    40.0000 Ang          
		                 b:    40.0000 Ang          
		                 c:   126.0000 Ang          
		             alpha:      90.00 degree       
		              beta:      90.00 degree       
		             gamma:      90.00 degree       
		            sum_fx:        0.0 kJ/mol/Ang   
		            sum_fy:       -0.0 kJ/mol/Ang   
		            sum_fz:       -0.0 kJ/mol/Ang   


	LAMMPS stage successfully completed on 4 core(s) on Fri 03 May 2024 at 16:10:00 CST after 131 s (0:02:11)


Entire job completed on Fri 03 May 2024 at 16:10:00 CST after 131 s (0:02:11)
and running 1 tasks.