[Sun Oct 08 15:27:52 CST 2023] [MD] [warn] 'Starting MedeA Core 3.6.0'

Forcefield set to:   pcff+
  File: Local::/home/medea/MD/Jobs/dir500/629/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 3 stages:

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/629/pcff+.frc)
		Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624)
		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: Custom code -- Custom code
		reset_timestep    0
		thermo_style      custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
		thermo            100
		fix               1 subset_Layer1 nvt temp 298.2 298.2 100 drag 0.0
		
		compute myADF1 all adf 100 4 7 7 0 2.7 0 2.7
		fix ad1 subset_Layer1 ave/time 1 200000 200000 c_myADF1\[*\] file tmp1.adf mode vector
		
		compute myADF2 all adf 100 6 7 7 0 3.3 0 3.3
		fix ad2 subset_Layer1 ave/time 1 200000 200000 c_myADF2\[*\] file tmp2.adf mode vector
		
		compute myADF3 all adf 100 3 7 7 0 3.5 0 3.5
		fix ad3 subset_Layer1 ave/time 1 200000 200000 c_myADF3\[*\] file tmp3.adf mode vector
		
		compute myADF4 all adf 100 5 7 7 0 3.0 0 3.0
		fix ad4 subset_Layer1 ave/time 1 200000 200000 c_myADF4\[*\] file tmp4.adf mode vector
		
		compute myADF5 all adf 100 1 7 7 0 3.9 0 3.9
		fix ad5 subset_Layer1 ave/time 1 200000 200000 c_myADF5\[*\] file tmp5.adf mode vector
		
		compute myADF6 all adf 100 9 7 7 0 4.8 0 4.8
		fix ad6 subset_Layer1 ave/time 1 200000 200000 c_myADF6\[*\] file tmp6.adf mode vector
		
		timestep             1
		run                  200000
		
		unfix 1
		unfix ad1
		unfix ad2
		unfix ad3
		unfix ad4
		unfix ad5
		unfix ad6


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

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

Stage 2: This LAMMPS calculation has 3 stages:

	***** LAMMPS error in LAMMPS.out *****
	ERROR on proc 14: Bond atoms 6262 6261 missing on proc 14 at step 16674 (../ntopo_bond_all.cpp:61)
	**************************************

	Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/629/pcff+.frc)
		Current system formula: K40Na866Li7Mg151S31Cl1153O2936H5624 (K40Na866Li7Mg151S31Cl1153O2936H5624)
		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: Custom code -- Custom code
		reset_timestep    0
		thermo_style      custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
		thermo            100
		fix               1 subset_Layer1 nvt temp 298.2 298.2 100 drag 0.0
		
		compute myADF1 all adf 100 4 7 7 0 2.7 0 2.7
		fix ad1 subset_Layer1 ave/time 1 200000 200000 c_myADF1\[*\] file tmp1.adf mode vector
		
		compute myADF2 all adf 100 6 7 7 0 3.3 0 3.3
		fix ad2 subset_Layer1 ave/time 1 200000 200000 c_myADF2\[*\] file tmp2.adf mode vector
		
		compute myADF3 all adf 100 3 7 7 0 3.5 0 3.5
		fix ad3 subset_Layer1 ave/time 1 200000 200000 c_myADF3\[*\] file tmp3.adf mode vector
		
		compute myADF4 all adf 100 5 7 7 0 3.0 0 3.0
		fix ad4 subset_Layer1 ave/time 1 200000 200000 c_myADF4\[*\] file tmp4.adf mode vector
		
		compute myADF5 all adf 100 1 7 7 0 3.9 0 3.9
		fix ad5 subset_Layer1 ave/time 1 200000 200000 c_myADF5\[*\] file tmp5.adf mode vector
		
		compute myADF6 all adf 100 9 7 7 0 4.8 0 4.8
		fix ad6 subset_Layer1 ave/time 1 200000 200000 c_myADF6\[*\] file tmp6.adf mode vector
		
		timestep             1
		run                  200000
		
		unfix 1
		unfix ad1
		unfix ad2
		unfix ad3
		unfix ad4
		unfix ad5
		unfix ad6
	*********************************************
	WARNING: this LAMMPS stage completed on Sun 08 October 2023 at 15:39:30 CST after 692 s (0:11:32) with the following error:
	ERROR on proc 14: Bond atoms 6262 6261 missing on proc 14 at step 16674 (../ntopo_bond_all.cpp:61)
	*********************************************


Entire job completed on Sun 08 October 2023 at 15:39:30 CST after 692 s (0:11:32)
and running 1 tasks.