# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.653443209826946*${_u_distance}
variable latticeconst_converted equal 2.653443209826946*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.65344320982695
Lattice spacing in x,y,z = 2.65344 2.65344 2.65344
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (26.5344 26.5344 26.5344)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000288963 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 18682.2591166175    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 18682.2591166175/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 18682.2591166175/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 18682.2591166175/(1*1*${_u_distance})
variable      V0_metal equal 18682.2591166175/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 18682.2591166175*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 18682.2591166175 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16706.592   -16706.592   -16772.004   -16772.004       253.15       253.15    18682.259    18682.259    3739.7392    3739.7392 
    1000   -16641.502   -16641.502   -16709.644   -16709.644    263.71571    263.71571    18707.633    18707.633     6676.933     6676.933 
Loop time of 81.6432 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.058 ns/day, 22.679 hours/ns, 12.248 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.388     | 81.388     | 81.388     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032268   | 0.032268   | 0.032268   |   0.0 |  0.04
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.17099    | 0.17099    | 0.17099    |   0.0 |  0.21
Other   |            | 0.0521     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  360000 ave 360000 max 360000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360000
Ave neighs/atom = 180
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16641.502   -16641.502   -16709.644   -16709.644    263.71571    263.71571    18707.633    18707.633     6676.933     6676.933 
    2000    -16638.89    -16638.89   -16701.736   -16701.736    243.22357    243.22357    18721.247    18721.247    2810.8136    2810.8136 
Loop time of 73.2053 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.180 ns/day, 20.335 hours/ns, 13.660 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.979     | 72.979     | 72.979     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092681   | 0.092681   | 0.092681   |   0.0 |  0.13
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.081752   | 0.081752   | 0.081752   |   0.0 |  0.11
Other   |            | 0.05208    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355538 ave 355538 max 355538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355538
Ave neighs/atom = 177.769
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -16638.89    -16638.89   -16701.736   -16701.736    243.22357    243.22357    18721.247    18721.247    2810.8136    2810.8136 
    3000   -16643.127   -16643.127   -16704.133   -16704.133    236.09811    236.09811    18715.977    18715.977    4311.7849    4311.7849 
Loop time of 73.0844 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.182 ns/day, 20.301 hours/ns, 13.683 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.887     | 72.887     | 72.887     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03306    | 0.03306    | 0.03306    |   0.0 |  0.05
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15208    | 0.15208    | 0.15208    |   0.0 |  0.21
Other   |            | 0.01218    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354660 ave 354660 max 354660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354660
Ave neighs/atom = 177.33
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16643.127   -16643.127   -16704.133   -16704.133    236.09811    236.09811    18715.977    18715.977    4311.7849    4311.7849 
    4000   -16638.754   -16638.754   -16702.509   -16702.509    246.74149    246.74149    18728.291    18728.291    -13.95736    -13.95736 
Loop time of 77.9212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.109 ns/day, 21.645 hours/ns, 12.833 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.635     | 77.635     | 77.635     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072559   | 0.072559   | 0.072559   |   0.0 |  0.09
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16144    | 0.16144    | 0.16144    |   0.0 |  0.21
Other   |            | 0.05218    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354868 ave 354868 max 354868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354868
Ave neighs/atom = 177.434
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16638.754   -16638.754   -16702.509   -16702.509    246.74149    246.74149    18728.291    18728.291    -13.95736    -13.95736 
    5000   -16641.968   -16641.968   -16707.204   -16707.204    252.47027    252.47027    18727.284    18727.284   -491.92626   -491.92626 
Loop time of 71.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.204 ns/day, 19.928 hours/ns, 13.939 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.555     | 71.555     | 71.555     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032433   | 0.032433   | 0.032433   |   0.0 |  0.05
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12147    | 0.12147    | 0.12147    |   0.0 |  0.17
Other   |            | 0.03199    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354628 ave 354628 max 354628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354628
Ave neighs/atom = 177.314
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 249.892990603231, Press = -177.01949429994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16641.968   -16641.968   -16707.204   -16707.204    252.47027    252.47027    18727.284    18727.284   -491.92626   -491.92626 
    6000    -16638.74    -16638.74    -16704.27    -16704.27    253.60862    253.60862    18728.134    18728.134   -343.61408   -343.61408 
Loop time of 85.3232 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.013 ns/day, 23.701 hours/ns, 11.720 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.037     | 85.037     | 85.037     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10738    | 0.10738    | 0.10738    |   0.0 |  0.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12673    | 0.12673    | 0.12673    |   0.0 |  0.15
Other   |            | 0.05228    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354946 ave 354946 max 354946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354946
Ave neighs/atom = 177.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.128982980561, Press = -59.0678159100728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16638.74    -16638.74    -16704.27    -16704.27    253.60862    253.60862    18728.134    18728.134   -343.61408   -343.61408 
    7000   -16642.026   -16642.026    -16708.67    -16708.67    257.91767    257.91767    18724.863    18724.863    42.375939    42.375939 
Loop time of 86.3633 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.000 ns/day, 23.990 hours/ns, 11.579 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.032     | 86.032     | 86.032     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093313   | 0.093313   | 0.093313   |   0.0 |  0.11
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22605    | 0.22605    | 0.22605    |   0.0 |  0.26
Other   |            | 0.01229    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354802 ave 354802 max 354802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354802
Ave neighs/atom = 177.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.026434508801, Press = -19.2651090721131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16642.026   -16642.026    -16708.67    -16708.67    257.91767    257.91767    18724.863    18724.863    42.375939    42.375939 
    8000   -16638.369   -16638.369   -16705.751   -16705.751    260.77526    260.77526    18734.239    18734.239   -2592.6611   -2592.6611 
Loop time of 82.3128 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.050 ns/day, 22.865 hours/ns, 12.149 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.121     | 82.121     | 82.121     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032856   | 0.032856   | 0.032856   |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12606    | 0.12606    | 0.12606    |   0.0 |  0.15
Other   |            | 0.03241    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355056 ave 355056 max 355056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355056
Ave neighs/atom = 177.528
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.397129511918, Press = -14.0035137699231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16638.369   -16638.369   -16705.751   -16705.751    260.77526    260.77526    18734.239    18734.239   -2592.6611   -2592.6611 
    9000   -16640.701   -16640.701   -16707.554   -16707.554    258.72593    258.72593    18738.029    18738.029   -4600.5396   -4600.5396 
Loop time of 81.5274 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.060 ns/day, 22.646 hours/ns, 12.266 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.255     | 81.255     | 81.255     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072917   | 0.072917   | 0.072917   |   0.0 |  0.09
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18672    | 0.18672    | 0.18672    |   0.0 |  0.23
Other   |            | 0.01234    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354728 ave 354728 max 354728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354728
Ave neighs/atom = 177.364
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.385518163071, Press = -16.1941694921152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16640.701   -16640.701   -16707.554   -16707.554    258.72593    258.72593    18738.029    18738.029   -4600.5396   -4600.5396 
   10000   -16643.107   -16643.107   -16707.829   -16707.829    250.48165    250.48165    18746.358    18746.358   -7850.3841   -7850.3841 
Loop time of 75.1834 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.149 ns/day, 20.884 hours/ns, 13.301 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.992     | 74.992     | 74.992     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032705   | 0.032705   | 0.032705   |   0.0 |  0.04
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.14684    | 0.14684    | 0.14684    |   0.0 |  0.20
Other   |            | 0.01229    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354614 ave 354614 max 354614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354614
Ave neighs/atom = 177.307
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.278209985062, Press = -20.7877960008561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16643.107   -16643.107   -16707.829   -16707.829    250.48165    250.48165    18746.358    18746.358   -7850.3841   -7850.3841 
   11000   -16639.763   -16639.763   -16703.839   -16703.839    247.98166    247.98166    18742.628    18742.628   -5526.7625   -5526.7625 
Loop time of 75.338 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.147 ns/day, 20.927 hours/ns, 13.274 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.106     | 75.106     | 75.106     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053025   | 0.053025   | 0.053025   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14673    | 0.14673    | 0.14673    |   0.0 |  0.19
Other   |            | 0.03244    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354408 ave 354408 max 354408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354408
Ave neighs/atom = 177.204
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.908018157201, Press = -2.02314391311647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16639.763   -16639.763   -16703.839   -16703.839    247.98166    247.98166    18742.628    18742.628   -5526.7625   -5526.7625 
   12000   -16641.342   -16641.342   -16703.759   -16703.759    241.56099    241.56099    18733.959    18733.959   -2529.1547   -2529.1547 
Loop time of 66.3405 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.302 ns/day, 18.428 hours/ns, 15.074 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.108     | 66.108     | 66.108     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072868   | 0.072868   | 0.072868   |   0.0 |  0.11
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14709    | 0.14709    | 0.14709    |   0.0 |  0.22
Other   |            | 0.01219    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354250 ave 354250 max 354250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354250
Ave neighs/atom = 177.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.44819822411, Press = 4.33553200595486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16641.342   -16641.342   -16703.759   -16703.759    241.56099    241.56099    18733.959    18733.959   -2529.1547   -2529.1547 
   13000   -16642.732   -16642.732   -16706.157   -16706.157    245.46149    245.46149    18730.851    18730.851   -1697.0408   -1697.0408 
Loop time of 63.8232 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.354 ns/day, 17.729 hours/ns, 15.668 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.632     | 63.632     | 63.632     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052534   | 0.052534   | 0.052534   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12679    | 0.12679    | 0.12679    |   0.0 |  0.20
Other   |            | 0.01214    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354518 ave 354518 max 354518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354518
Ave neighs/atom = 177.259
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.322027073284, Press = 5.9498923360216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16642.732   -16642.732   -16706.157   -16706.157    245.46149    245.46149    18730.851    18730.851   -1697.0408   -1697.0408 
   14000   -16639.591   -16639.591   -16703.457   -16703.457    247.16781    247.16781    18726.022    18726.022    554.44616    554.44616 
Loop time of 57.1073 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.513 ns/day, 15.863 hours/ns, 17.511 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.936     | 56.936     | 56.936     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052997   | 0.052997   | 0.052997   |   0.0 |  0.09
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.10632    | 0.10632    | 0.10632    |   0.0 |  0.19
Other   |            | 0.01217    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354824 ave 354824 max 354824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354824
Ave neighs/atom = 177.412
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.466818324147, Press = 9.18998010346484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16639.591   -16639.591   -16703.457   -16703.457    247.16781    247.16781    18726.022    18726.022    554.44616    554.44616 
   15000   -16640.548   -16640.548    -16706.68    -16706.68    255.94014    255.94014    18729.967    18729.967   -1359.2082   -1359.2082 
Loop time of 64.373 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.342 ns/day, 17.881 hours/ns, 15.534 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.181     | 64.181     | 64.181     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032637   | 0.032637   | 0.032637   |   0.0 |  0.05
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12677    | 0.12677    | 0.12677    |   0.0 |  0.20
Other   |            | 0.03215    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354702 ave 354702 max 354702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354702
Ave neighs/atom = 177.351
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.567755960136, Press = 13.3660796535569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16640.548   -16640.548    -16706.68    -16706.68    255.94014    255.94014    18729.967    18729.967   -1359.2082   -1359.2082 
   16000   -16641.204   -16641.204   -16704.885   -16704.885    246.45339    246.45339    18728.664    18728.664   -619.11298   -619.11298 
Loop time of 68.2658 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.266 ns/day, 18.963 hours/ns, 14.649 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.004     | 68.004     | 68.004     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092387   | 0.092387   | 0.092387   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15758    | 0.15758    | 0.15758    |   0.0 |  0.23
Other   |            | 0.01206    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354786 ave 354786 max 354786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354786
Ave neighs/atom = 177.393
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.759043859937, Press = 12.4422465916532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16641.204   -16641.204   -16704.885   -16704.885    246.45339    246.45339    18728.664    18728.664   -619.11298   -619.11298 
   17000   -16639.411   -16639.411   -16704.455   -16704.455    251.72329    251.72329     18726.72     18726.72    340.32748    340.32748 
Loop time of 69.5157 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.243 ns/day, 19.310 hours/ns, 14.385 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.364     | 69.364     | 69.364     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052211   | 0.052211   | 0.052211   |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.0876     | 0.0876     | 0.0876     |   0.0 |  0.13
Other   |            | 0.0122     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354788 ave 354788 max 354788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354788
Ave neighs/atom = 177.394
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.731238329595, Press = 5.65740942476147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16639.411   -16639.411   -16704.455   -16704.455    251.72329    251.72329     18726.72     18726.72    340.32748    340.32748 
   18000   -16641.385   -16641.385   -16707.058   -16707.058    254.16065    254.16065    18722.142    18722.142    1509.8079    1509.8079 
Loop time of 69.8417 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.237 ns/day, 19.400 hours/ns, 14.318 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.63      | 69.63      | 69.63      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052243   | 0.052243   | 0.052243   |   0.0 |  0.07
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14786    | 0.14786    | 0.14786    |   0.0 |  0.21
Other   |            | 0.012      |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354698 ave 354698 max 354698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354698
Ave neighs/atom = 177.349
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.49685004567, Press = 5.70927689972853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16641.385   -16641.385   -16707.058   -16707.058    254.16065    254.16065    18722.142    18722.142    1509.8079    1509.8079 
   19000   -16640.958   -16640.958   -16708.207   -16708.207    260.25927    260.25927    18716.627    18716.627    3494.0192    3494.0192 
Loop time of 68.0576 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.270 ns/day, 18.905 hours/ns, 14.693 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.884     | 67.884     | 67.884     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032306   | 0.032306   | 0.032306   |   0.0 |  0.05
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.12907    | 0.12907    | 0.12907    |   0.0 |  0.19
Other   |            | 0.01214    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354872 ave 354872 max 354872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354872
Ave neighs/atom = 177.436
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.483793617485, Press = 5.08927037317415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16640.958   -16640.958   -16708.207   -16708.207    260.25927    260.25927    18716.627    18716.627    3494.0192    3494.0192 
   20000   -16641.952   -16641.952   -16705.288   -16705.288    245.11611    245.11611    18708.397    18708.397    6908.2302    6908.2302 
Loop time of 69.81 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.238 ns/day, 19.392 hours/ns, 14.325 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.559     | 69.559     | 69.559     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092169   | 0.092169   | 0.092169   |   0.0 |  0.13
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.14707    | 0.14707    | 0.14707    |   0.0 |  0.21
Other   |            | 0.01207    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355146 ave 355146 max 355146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355146
Ave neighs/atom = 177.573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.295835422514, Press = 6.44311744672258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16641.952   -16641.952   -16705.288   -16705.288    245.11611    245.11611    18708.397    18708.397    6908.2302    6908.2302 
   21000   -16639.662   -16639.662   -16705.767   -16705.767    255.83244    255.83244      18703.1      18703.1    9081.2254    9081.2254 
Loop time of 67.6577 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.277 ns/day, 18.794 hours/ns, 14.780 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.496     | 67.496     | 67.496     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062217   | 0.062217   | 0.062217   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.087438   | 0.087438   | 0.087438   |   0.0 |  0.13
Other   |            | 0.01222    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355152 ave 355152 max 355152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355152
Ave neighs/atom = 177.576
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.29396241919, Press = 6.18500304290064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16639.662   -16639.662   -16705.767   -16705.767    255.83244    255.83244      18703.1      18703.1    9081.2254    9081.2254 
   22000   -16636.746   -16636.746   -16704.991   -16704.991    264.11541    264.11541    18715.298    18715.298    4620.4574    4620.4574 
Loop time of 72.2774 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.195 ns/day, 20.077 hours/ns, 13.836 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.025     | 72.025     | 72.025     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052628   | 0.052628   | 0.052628   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18744    | 0.18744    | 0.18744    |   0.0 |  0.26
Other   |            | 0.01202    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355372 ave 355372 max 355372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355372
Ave neighs/atom = 177.686
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.320191408959, Press = 2.9459953396682
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16636.746   -16636.746   -16704.991   -16704.991    264.11541    264.11541    18715.298    18715.298    4620.4574    4620.4574 
   23000   -16641.161   -16641.161   -16706.586   -16706.586     253.2007     253.2007    18717.889    18717.889    3182.4058    3182.4058 
Loop time of 65.6063 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.317 ns/day, 18.224 hours/ns, 15.242 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.375     | 65.375     | 65.375     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052021   | 0.052021   | 0.052021   |   0.0 |  0.08
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16721    | 0.16721    | 0.16721    |   0.0 |  0.25
Other   |            | 0.01221    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354968 ave 354968 max 354968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354968
Ave neighs/atom = 177.484
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.44684892208, Press = 2.4162781302808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16641.161   -16641.161   -16706.586   -16706.586     253.2007     253.2007    18717.889    18717.889    3182.4058    3182.4058 
   24000   -16637.437   -16637.437    -16704.94    -16704.94      261.243      261.243    18718.264    18718.264    3481.2391    3481.2391 
Loop time of 66.0507 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.308 ns/day, 18.347 hours/ns, 15.140 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.858     | 65.858     | 65.858     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052491   | 0.052491   | 0.052491   |   0.0 |  0.08
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12778    | 0.12778    | 0.12778    |   0.0 |  0.19
Other   |            | 0.01212    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354914 ave 354914 max 354914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354914
Ave neighs/atom = 177.457
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.507298681767, Press = 1.13393784042031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16637.437   -16637.437    -16704.94    -16704.94      261.243      261.243    18718.264    18718.264    3481.2391    3481.2391 
   25000   -16640.236   -16640.236   -16706.514   -16706.514    256.50128    256.50128    18717.428    18717.428    3497.5915    3497.5915 
Loop time of 70.9727 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.217 ns/day, 19.715 hours/ns, 14.090 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.78      | 70.78      | 70.78      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05274    | 0.05274    | 0.05274    |   0.0 |  0.07
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12817    | 0.12817    | 0.12817    |   0.0 |  0.18
Other   |            | 0.01217    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355086 ave 355086 max 355086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355086
Ave neighs/atom = 177.543
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.502825063675, Press = -0.665699219923733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16640.236   -16640.236   -16706.514   -16706.514    256.50128    256.50128    18717.428    18717.428    3497.5915    3497.5915 
   26000   -16642.868   -16642.868   -16707.417   -16707.417    249.81026    249.81026    18713.155    18713.155    4801.4705    4801.4705 
Loop time of 71.4234 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.17      | 71.17      | 71.17      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052307   | 0.052307   | 0.052307   |   0.0 |  0.07
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14861    | 0.14861    | 0.14861    |   0.0 |  0.21
Other   |            | 0.0523     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355014 ave 355014 max 355014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355014
Ave neighs/atom = 177.507
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.432082361523, Press = -2.67654929561134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16642.868   -16642.868   -16707.417   -16707.417    249.81026    249.81026    18713.155    18713.155    4801.4705    4801.4705 
   27000   -16640.178   -16640.178   -16707.322   -16707.322    259.85511    259.85511    18718.345    18718.345    2977.7043    2977.7043 
Loop time of 69.4194 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.245 ns/day, 19.283 hours/ns, 14.405 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.067     | 69.067     | 69.067     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072043   | 0.072043   | 0.072043   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24825    | 0.24825    | 0.24825    |   0.0 |  0.36
Other   |            | 0.03223    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  355176 ave 355176 max 355176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355176
Ave neighs/atom = 177.588
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.311444447955, Press = -2.86715030262086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16640.178   -16640.178   -16707.322   -16707.322    259.85511    259.85511    18718.345    18718.345    2977.7043    2977.7043 
   28000   -16642.755   -16642.755   -16707.828   -16707.828    251.83819    251.83819    18725.297    18725.297    95.482639    95.482639 
Loop time of 66.8292 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.293 ns/day, 18.564 hours/ns, 14.964 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.648     | 66.648     | 66.648     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062213   | 0.062213   | 0.062213   |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10689    | 0.10689    | 0.10689    |   0.0 |  0.16
Other   |            | 0.01209    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354840 ave 354840 max 354840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354840
Ave neighs/atom = 177.42
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.26048103172, Press = -0.68082512900477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16642.755   -16642.755   -16707.828   -16707.828    251.83819    251.83819    18725.297    18725.297    95.482639    95.482639 
   29000   -16640.736   -16640.736   -16704.961   -16704.961    248.55744    248.55744    18723.522    18723.522      1387.49      1387.49 
Loop time of 67.5123 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.280 ns/day, 18.753 hours/ns, 14.812 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.3       | 67.3       | 67.3       |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072161   | 0.072161   | 0.072161   |   0.0 |  0.11
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10819    | 0.10819    | 0.10819    |   0.0 |  0.16
Other   |            | 0.03224    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354772 ave 354772 max 354772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354772
Ave neighs/atom = 177.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.250072552106, Press = -0.840498330424447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16640.736   -16640.736   -16704.961   -16704.961    248.55744    248.55744    18723.522    18723.522      1387.49      1387.49 
   30000   -16639.471   -16639.471    -16705.09    -16705.09    253.94984    253.94984    18724.797    18724.797    964.49168    964.49168 
Loop time of 74.3631 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.162 ns/day, 20.656 hours/ns, 13.448 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.114     | 74.114     | 74.114     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038151   | 0.038151   | 0.038151   |   0.0 |  0.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.17861    | 0.17861    | 0.17861    |   0.0 |  0.24
Other   |            | 0.03215    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354794 ave 354794 max 354794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354794
Ave neighs/atom = 177.397
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.24180755596, Press = -0.788580588908157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16639.471   -16639.471    -16705.09    -16705.09    253.94984    253.94984    18724.797    18724.797    964.49168    964.49168 
   31000   -16641.743   -16641.743   -16706.516   -16706.516    250.67686    250.67686    18725.314    18725.314    382.61472    382.61472 
Loop time of 80.2199 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.077 ns/day, 22.283 hours/ns, 12.466 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.916     | 79.916     | 79.916     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031878   | 0.031878   | 0.031878   |   0.0 |  0.04
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25996    | 0.25996    | 0.25996    |   0.0 |  0.32
Other   |            | 0.01238    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354854 ave 354854 max 354854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354854
Ave neighs/atom = 177.427
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.265724897593, Press = -1.63780156580848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16641.743   -16641.743   -16706.516   -16706.516    250.67686    250.67686    18725.314    18725.314    382.61472    382.61472 
   32000   -16638.687   -16638.687   -16704.917   -16704.917    256.31595    256.31595    18727.932    18727.932   -160.41399   -160.41399 
Loop time of 80.0126 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.226 hours/ns, 12.498 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.759     | 79.759     | 79.759     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032154   | 0.032154   | 0.032154   |   0.0 |  0.04
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.18902    | 0.18902    | 0.18902    |   0.0 |  0.24
Other   |            | 0.03209    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354900 ave 354900 max 354900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354900
Ave neighs/atom = 177.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.250846043351, Press = -1.89132471199476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16638.687   -16638.687   -16704.917   -16704.917    256.31595    256.31595    18727.932    18727.932   -160.41399   -160.41399 
   33000   -16641.238   -16641.238   -16706.175   -16706.175    251.31068    251.31068     18729.67     18729.67   -1158.0541   -1158.0541 
Loop time of 79.9726 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.215 hours/ns, 12.504 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.718     | 79.718     | 79.718     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052115   | 0.052115   | 0.052115   |   0.0 |  0.07
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.19036    | 0.19036    | 0.19036    |   0.0 |  0.24
Other   |            | 0.01221    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354656 ave 354656 max 354656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354656
Ave neighs/atom = 177.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.307749926669, Press = -0.803021838106134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16641.238   -16641.238   -16706.175   -16706.175    251.31068    251.31068     18729.67     18729.67   -1158.0541   -1158.0541 
   34000   -16638.996   -16638.996   -16705.283   -16705.283    256.53887    256.53887    18731.981    18731.981   -1744.4406   -1744.4406 
Loop time of 79.8605 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.183 hours/ns, 12.522 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.577     | 79.577     | 79.577     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072082   | 0.072082   | 0.072082   |   0.0 |  0.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19937    | 0.19937    | 0.19937    |   0.0 |  0.25
Other   |            | 0.01208    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354678 ave 354678 max 354678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354678
Ave neighs/atom = 177.339
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.32372782056, Press = -0.812124365412603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16638.996   -16638.996   -16705.283   -16705.283    256.53887    256.53887    18731.981    18731.981   -1744.4406   -1744.4406 
   35000   -16644.881   -16644.881    -16708.43    -16708.43    245.93857    245.93857     18729.81     18729.81    -1726.549    -1726.549 
Loop time of 79.3876 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.052 hours/ns, 12.596 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.22      | 79.22      | 79.22      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052267   | 0.052267   | 0.052267   |   0.0 |  0.07
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.10276    | 0.10276    | 0.10276    |   0.0 |  0.13
Other   |            | 0.01205    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  354688 ave 354688 max 354688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354688
Ave neighs/atom = 177.344
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
18726.6302372321

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0