[Fri May 03 15:53:53 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/767/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/dir500/767/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
	
	Stage 2.3: 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 1 ns with a timestep of 1 fs at temperature 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:

	***** LAMMPS error in LAMMPS.out *****
	ERROR on proc 4: Shake atoms 58 59 60 missing on proc 4 at step 103 (../fix_shake.cpp:544)
	**************************************

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/767/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:       13.7 kJ/mol/Ang   
		      Initial Frms:      503.2 kJ/mol/Ang   
		              Frms:        1.1 kJ/mol/Ang   
		                 P:     -440.4 atm          
		                 V:   201600.0 Ang^3        
		               rho:     0.3265 g/mL         
		               Sxx:      640.9 atm          
		               Syy:      644.1 atm          
		               Szz:       36.2 atm          
		               Syz:      -13.0 atm          
		               Sxz:      -22.5 atm          
		               Sxy:       76.2 atm          
		      Initial Epot:   151749.5 kJ/mol       
		              Epot:  -128408.7 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   

	Stage 2.3: 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 1 ns with a timestep of 1 fs at temperature 298.2 K
	
		The minimization finished after 2013 steps ending because the force tolerance

Error in stage md-lammps-stage-compresslayer-d9eca870-223c-403c-b41f-4bb9a0efa6e8 analyze: invalid command name ""
invalid command name ""
    while executing
"$sys get density"
    (object "::compressLayer0" method "::MD::LAMMPS::Stage::CompressLayer::analyze" body line 116)
    invoked from within
"::compressLayer0 analyze {}"
    ("eval" body line 1)
    invoked from within
"eval ::compressLayer0 $args"
    (procedure "md-lammps-stage-compresslayer-d9eca870-223c-403c-b41f-4bb9a0..." line 1)
    invoked from within
"$stage analyze $sys"

Entire job completed on Fri 03 May 2024 at 15:58:11 CST after 250 s (0:04:10)
and running 1 tasks.