[Fri Jun 30 11:54:18 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir0/119/pcff+.frc 	 md5 sum: 271FB553B535FE0449E31A6F8A0898D3

MedeA version 3.6.0

#-------------------------------------------------------------------------------
#                This calculation has 2 stages
#-------------------------------------------------------------------------------

Stage 1: Variables
	   tstep = 1 fs
	       T = 298.15 K
	       P = 1 atm

Stage 2: This LAMMPS calculation has 6 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/119/pcff+.frc)
		Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606)
		The nonbond terms are handled with a simple cutoff at 9.5 Angstrom.
		The long-range van der Waals interactions are included via tail corrections.
		LAMMPS initialized for layer perpendicular to Z.
	
	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
	
	Stage 2.3: Set the velocities for 298.15 K
	
	Stage 2.4: NPT integration for 200 ps with a timestep of 1 fs
		P is 1 atm with cell constrained isotropically
		T is 298.15 K
	
	Stage 2.5: NVT integration for 200 ps with a timestep of 1 fs
		T is 298.15 K
	
	Stage 2.6: Surface tension calculation using NVT integration
		for 200 ps with a timestep of 1 fs, T is 298.15 K
	


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

Stage 1: Variables
	   tstep = 1 fs
	       T = 298.15 K
	       P = 1 atm

Stage 2: This LAMMPS calculation has 6 stages:

	***** LAMMPS error in LAMMPS.out *****
	ERROR: Cannot use fix nvt/npt/nph on a non-periodic dimension (../fix_nh.cpp:394)
	**************************************

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir0/119/pcff+.frc)
		Current system formula: K94Na8Li30Mg616S93Cl1178O8675H16606 (K94Na8Li30Mg616S93Cl1178O8675H16606)
		The nonbond terms are handled with a simple cutoff at 9.5 Angstrom.
		The long-range van der Waals interactions are included via tail corrections.
		LAMMPS initialized for layer perpendicular to Z.
	
	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 4 steps ending because the linesearch alpha is zero

		      Property         Value      Units     
		------------------  ---------- -----------  
		            nSteps:          4              
		      Initial Fmax:    54485.1 kJ/mol/Ang   
		              Fmax:  1615222.9 kJ/mol/Ang   
		      Initial Frms:     3542.5 kJ/mol/Ang   
		              Frms:    16470.6 kJ/mol/Ang   
		                 P:   213871.8 atm          
		                 V:   285015.2 Ang^3        
		               rho:     1.2778 g/mL         
		               Sxx:  -184252.6 atm          
		               Syy:  -264314.6 atm          
		               Szz:  -193048.1 atm          
		               Syz:    49118.1 atm          
		               Sxz:     3752.0 atm          
		               Sxy:     7037.7 atm          
		      Initial Epot:  4051982.5 kJ/mol       
		              Epot:  1634710.3 kJ/mol       
		                 a:    79.1497 Ang          
		                 b:    76.7349 Ang          
		                 c:    46.9273 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   

	Stage 2.3: Set the velocities for 298.15 K
	
	Stage 2.4: NPT integration for 200 ps with a timestep of 1 fs
		P is 1 atm with cell constrained isotropically
		T is 298.15 K
	
	Stage 2.5: NVT integration for 200 ps with a timestep of 1 fs
		T is 298.15 K
	
	Stage 2.6: Surface tension calculation using NVT integration
		for 200 ps with a timestep of 1 fs, T is 298.15 K
	
	*********************************************
	WARNING: this LAMMPS stage completed on Fri 30 June 2023 at 11:54:35 CST after 9 s (0:00:09) with the following error:
	ERROR: Cannot use fix nvt/npt/nph on a non-periodic dimension (../fix_nh.cpp:394)
	*********************************************


Entire job completed on Fri 30 June 2023 at 11:54:35 CST after 9 s (0:00:09)
and running 1 tasks.