# 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 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_000
pair_coeff * * V
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10524.253   -10524.253       -10600       -10600       293.15       293.15     27848.13     27848.13    2905.2837    2905.2837 
    1000   -10441.898   -10441.898   -10524.384   -10524.384    319.22967    319.22967    28071.997    28071.997   -1746.6919   -1746.6919 
Loop time of 60.0183 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.440 ns/day, 16.672 hours/ns, 16.662 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.847     | 59.847     | 59.847     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048487   | 0.048487   | 0.048487   |   0.0 |  0.08
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.11063    | 0.11063    | 0.11063    |   0.0 |  0.18
Other   |            | 0.01213    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10441.898   -10441.898   -10524.384   -10524.384    319.22967    319.22967    28071.997    28071.997   -1746.6919   -1746.6919 
    2000   -10445.504   -10445.504   -10522.254   -10522.254    297.02906    297.02906    28054.604    28054.604   -712.02634   -712.02634 
Loop time of 48.4319 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.784 ns/day, 13.453 hours/ns, 20.648 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.297     | 48.297     | 48.297     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034036   | 0.034036   | 0.034036   |   0.0 |  0.07
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.087312   | 0.087312   | 0.087312   |   0.0 |  0.18
Other   |            | 0.01379    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197550.0 ave      197550 max      197550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197550
Ave neighs/atom = 98.775000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10445.504   -10445.504   -10522.254   -10522.254    297.02906    297.02906    28054.604    28054.604   -712.02634   -712.02634 
    3000   -10444.915   -10444.915   -10520.059   -10520.059    290.81287    290.81287    28010.515    28010.515    1791.5538    1791.5538 
Loop time of 49.3161 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.19      | 49.19      | 49.19      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027691   | 0.027691   | 0.027691   |   0.0 |  0.06
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.086906   | 0.086906   | 0.086906   |   0.0 |  0.18
Other   |            | 0.01193    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197860.0 ave      197860 max      197860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197860
Ave neighs/atom = 98.930000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10444.915   -10444.915   -10520.059   -10520.059    290.81287    290.81287    28010.515    28010.515    1791.5538    1791.5538 
    4000   -10444.654   -10444.654   -10517.275   -10517.275    281.04808    281.04808    28040.941    28040.941    192.57984    192.57984 
Loop time of 47.1777 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.105 hours/ns, 21.196 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.049     | 47.049     | 47.049     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027181   | 0.027181   | 0.027181   |   0.0 |  0.06
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.089791   | 0.089791   | 0.089791   |   0.0 |  0.19
Other   |            | 0.01196    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198282.0 ave      198282 max      198282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198282
Ave neighs/atom = 99.141000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10444.654   -10444.654   -10517.275   -10517.275    281.04808    281.04808    28040.941    28040.941    192.57984    192.57984 
    5000   -10443.647   -10443.647   -10520.943   -10520.943    299.14295    299.14295    28088.505    28088.505   -2260.2623   -2260.2623 
Loop time of 66.6288 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.297 ns/day, 18.508 hours/ns, 15.009 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.47      | 66.47      | 66.47      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027744   | 0.027744   | 0.027744   |   0.0 |  0.04
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.11918    | 0.11918    | 0.11918    |   0.0 |  0.18
Other   |            | 0.01172    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197758.0 ave      197758 max      197758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197758
Ave neighs/atom = 98.879000
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 = 294.811331918809, Press = -357.219376735417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10443.647   -10443.647   -10520.943   -10520.943    299.14295    299.14295    28088.505    28088.505   -2260.2623   -2260.2623 
    6000   -10443.558   -10443.558   -10519.883   -10519.883    295.38835    295.38835    27980.476    27980.476    3507.9645    3507.9645 
Loop time of 86.1677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.003 ns/day, 23.935 hours/ns, 11.605 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.942     | 85.942     | 85.942     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07708    | 0.07708    | 0.07708    |   0.0 |  0.09
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.11649    | 0.11649    | 0.11649    |   0.0 |  0.14
Other   |            | 0.03201    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197322.0 ave      197322 max      197322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197322
Ave neighs/atom = 98.661000
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 = 292.625270826575, Press = -13.3497987603286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10443.558   -10443.558   -10519.883   -10519.883    295.38835    295.38835    27980.476    27980.476    3507.9645    3507.9645 
    7000   -10444.393   -10444.393   -10518.323   -10518.323    286.11549    286.11549    28044.034    28044.034   -70.330602   -70.330602 
Loop time of 85.5364 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.010 ns/day, 23.760 hours/ns, 11.691 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.278     | 85.278     | 85.278     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034247   | 0.034247   | 0.034247   |   0.0 |  0.04
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.19218    | 0.19218    | 0.19218    |   0.0 |  0.22
Other   |            | 0.03163    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198962.0 ave      198962 max      198962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198962
Ave neighs/atom = 99.481000
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 = 291.785172898973, Press = 31.8757738825299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10444.393   -10444.393   -10518.323   -10518.323    286.11549    286.11549    28044.034    28044.034   -70.330602   -70.330602 
    8000   -10444.072   -10444.072   -10518.847   -10518.847    289.38527    289.38527     28061.95     28061.95   -1031.2505   -1031.2505 
Loop time of 75.5518 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.313     | 75.313     | 75.313     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086646   | 0.086646   | 0.086646   |   0.0 |  0.11
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.16
Other   |            | 0.03137    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197444.0 ave      197444 max      197444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197444
Ave neighs/atom = 98.722000
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 = 292.44990516616, Press = -3.2719810479462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10444.072   -10444.072   -10518.847   -10518.847    289.38527    289.38527     28061.95     28061.95   -1031.2505   -1031.2505 
    9000   -10445.272   -10445.272   -10518.606   -10518.606    283.80988    283.80988    28005.563    28005.563    1896.0438    1896.0438 
Loop time of 83.2709 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.038 ns/day, 23.131 hours/ns, 12.009 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.019     | 83.019     | 83.019     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0667     | 0.0667     | 0.0667     |   0.0 |  0.08
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.17039    | 0.17039    | 0.17039    |   0.0 |  0.20
Other   |            | 0.01481    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197606.0 ave      197606 max      197606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197606
Ave neighs/atom = 98.803000
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 = 292.447287165419, Press = 4.90301218647963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10445.272   -10445.272   -10518.606   -10518.606    283.80988    283.80988    28005.563    28005.563    1896.0438    1896.0438 
   10000   -10444.604   -10444.604   -10519.176   -10519.176    288.60241    288.60241    28052.602    28052.602   -680.76607   -680.76607 
Loop time of 79.9607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.211 hours/ns, 12.506 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.728     | 79.728     | 79.728     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087047   | 0.087047   | 0.087047   |   0.0 |  0.11
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.13336    | 0.13336    | 0.13336    |   0.0 |  0.17
Other   |            | 0.01187    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198332.0 ave      198332 max      198332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198332
Ave neighs/atom = 99.166000
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 = 292.119494568108, Press = 14.5990012443959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10444.604   -10444.604   -10519.176   -10519.176    288.60241    288.60241    28052.602    28052.602   -680.76607   -680.76607 
   11000   -10446.222   -10446.222   -10523.953   -10523.953    300.82693    300.82693    28080.586    28080.586    -2391.032    -2391.032 
Loop time of 79.2129 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.091 ns/day, 22.004 hours/ns, 12.624 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.008     | 79.008     | 79.008     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076695   | 0.076695   | 0.076695   |   0.0 |  0.10
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.11187    | 0.11187    | 0.11187    |   0.0 |  0.14
Other   |            | 0.01667    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197410.0 ave      197410 max      197410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197410
Ave neighs/atom = 98.705000
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 = 292.280587828592, Press = -8.3020879177252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10446.222   -10446.222   -10523.953   -10523.953    300.82693    300.82693    28080.586    28080.586    -2391.032    -2391.032 
   12000   -10444.799   -10444.799   -10522.108   -10522.108    299.19394    299.19394    27991.327    27991.327    2509.9635    2509.9635 
Loop time of 81.4694 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.061 ns/day, 22.630 hours/ns, 12.275 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.177     | 81.177     | 81.177     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086501   | 0.086501   | 0.086501   |   0.0 |  0.11
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.1745     | 0.1745     | 0.1745     |   0.0 |  0.21
Other   |            | 0.03136    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197348.0 ave      197348 max      197348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197348
Ave neighs/atom = 98.674000
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 = 292.273393679623, Press = 2.28194704127187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10444.799   -10444.799   -10522.108   -10522.108    299.19394    299.19394    27991.327    27991.327    2509.9635    2509.9635 
   13000   -10447.664   -10447.664   -10520.946   -10520.946    283.61117    283.61117    28048.427    28048.427   -393.40396   -393.40396 
Loop time of 74.9279 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.153 ns/day, 20.813 hours/ns, 13.346 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    | 74.716     | 74.716     | 74.716     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048632   | 0.048632   | 0.048632   |   0.0 |  0.06
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.13187    | 0.13187    | 0.13187    |   0.0 |  0.18
Other   |            | 0.03145    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198922.0 ave      198922 max      198922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198922
Ave neighs/atom = 99.461000
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 = 292.122453888534, Press = 6.88735770544793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10447.664   -10447.664   -10520.946   -10520.946    283.61117    283.61117    28048.427    28048.427   -393.40396   -393.40396 
   14000   -10442.279   -10442.279   -10521.273   -10521.273    305.71548    305.71548    28057.232    28057.232   -720.13564   -720.13564 
Loop time of 81.9416 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.054 ns/day, 22.762 hours/ns, 12.204 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.692     | 81.692     | 81.692     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066762   | 0.066762   | 0.066762   |   0.0 |  0.08
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.17168    | 0.17168    | 0.17168    |   0.0 |  0.21
Other   |            | 0.01138    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198058.0 ave      198058 max      198058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198058
Ave neighs/atom = 99.029000
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 = 292.218844761401, Press = 0.907626517202801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10442.279   -10442.279   -10521.273   -10521.273    305.71548    305.71548    28057.232    28057.232   -720.13564   -720.13564 
   15000   -10445.644   -10445.644   -10520.577   -10520.577    289.99894    289.99894    28023.528    28023.528    1016.8512    1016.8512 
Loop time of 85.8012 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.007 ns/day, 23.834 hours/ns, 11.655 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.445     | 85.445     | 85.445     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10281    | 0.10281    | 0.10281    |   0.0 |  0.12
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.22137    | 0.22137    | 0.22137    |   0.0 |  0.26
Other   |            | 0.03146    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197764.0 ave      197764 max      197764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197764
Ave neighs/atom = 98.882000
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 = 292.39678368135, Press = 3.01891281632822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10445.644   -10445.644   -10520.577   -10520.577    289.99894    289.99894    28023.528    28023.528    1016.8512    1016.8512 
   16000   -10444.719   -10444.719   -10521.895   -10521.895    298.67981    298.67981     28064.64     28064.64   -1244.5499   -1244.5499 
Loop time of 85.9023 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.006 ns/day, 23.862 hours/ns, 11.641 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.514     | 85.514     | 85.514     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066976   | 0.066976   | 0.066976   |   0.0 |  0.08
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.30995    | 0.30995    | 0.30995    |   0.0 |  0.36
Other   |            | 0.01151    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198130.0 ave      198130 max      198130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198130
Ave neighs/atom = 99.065000
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 = 292.603356997528, Press = 6.09994803540402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10444.719   -10444.719   -10521.895   -10521.895    298.67981    298.67981     28064.64     28064.64   -1244.5499   -1244.5499 
   17000   -10448.608   -10448.608   -10521.693   -10521.693    282.84657    282.84657    28057.156    28057.156   -1144.7374   -1144.7374 
Loop time of 84.7263 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.020 ns/day, 23.535 hours/ns, 11.803 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.496     | 84.496     | 84.496     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026321   | 0.026321   | 0.026321   |   0.0 |  0.03
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.19288    | 0.19288    | 0.19288    |   0.0 |  0.23
Other   |            | 0.01149    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197474.0 ave      197474 max      197474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197474
Ave neighs/atom = 98.737000
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 = 292.651505680534, Press = -3.74656483033255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10448.608   -10448.608   -10521.693   -10521.693    282.84657    282.84657    28057.156    28057.156   -1144.7374   -1144.7374 
   18000   -10444.225   -10444.225   -10518.978   -10518.978    289.30445    289.30445    28000.497    28000.497     2244.961     2244.961 
Loop time of 70.6259 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.223 ns/day, 19.618 hours/ns, 14.159 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    | 70.436     | 70.436     | 70.436     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026645   | 0.026645   | 0.026645   |   0.0 |  0.04
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.21
Other   |            | 0.01142    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197880.0 ave      197880 max      197880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197880
Ave neighs/atom = 98.940000
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 = 292.58433925943, Press = 2.31402647017449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10444.225   -10444.225   -10518.978   -10518.978    289.30445    289.30445    28000.497    28000.497     2244.961     2244.961 
   19000   -10445.916   -10445.916   -10522.245   -10522.245    295.40189    295.40189    28053.988    28053.988   -826.54318   -826.54318 
Loop time of 63.3602 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.600 hours/ns, 15.783 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.149     | 63.149     | 63.149     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046127   | 0.046127   | 0.046127   |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.24
Other   |            | 0.01121    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198520.0 ave      198520 max      198520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198520
Ave neighs/atom = 99.260000
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 = 292.509623433639, Press = 3.68834880901011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10445.916   -10445.916   -10522.245   -10522.245    295.40189    295.40189    28053.988    28053.988   -826.54318   -826.54318 
   20000    -10444.69    -10444.69   -10521.335   -10521.335    296.62161    296.62161    28052.189    28052.189   -662.50225   -662.50225 
Loop time of 70.2969 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.229 ns/day, 19.527 hours/ns, 14.225 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.105     | 70.105     | 70.105     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025954   | 0.025954   | 0.025954   |   0.0 |  0.04
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.15117    | 0.15117    | 0.15117    |   0.0 |  0.22
Other   |            | 0.01517    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197874.0 ave      197874 max      197874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197874
Ave neighs/atom = 98.937000
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 = 292.536533128735, Press = 0.511960928694245
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -10444.69    -10444.69   -10521.335   -10521.335    296.62161    296.62161    28052.189    28052.189   -662.50225   -662.50225 
   21000   -10446.565   -10446.565   -10521.032   -10521.032    288.19523    288.19523     28033.49     28033.49    336.60877    336.60877 
Loop time of 63.9836 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.350 ns/day, 17.773 hours/ns, 15.629 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.755     | 63.755     | 63.755     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026254   | 0.026254   | 0.026254   |   0.0 |  0.04
Output  | 6.41e-05   | 6.41e-05   | 6.41e-05   |   0.0 |  0.00
Modify  | 0.17115    | 0.17115    | 0.17115    |   0.0 |  0.27
Other   |            | 0.0312     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197752.0 ave      197752 max      197752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197752
Ave neighs/atom = 98.876000
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 = 292.620691438256, Press = 1.31770243478136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10446.565   -10446.565   -10521.032   -10521.032    288.19523    288.19523     28033.49     28033.49    336.60877    336.60877 
   22000     -10441.4     -10441.4    -10519.71    -10519.71    303.06685    303.06685    28047.342    28047.342   -162.19093   -162.19093 
Loop time of 69.1721 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.249 ns/day, 19.214 hours/ns, 14.457 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.992     | 68.992     | 68.992     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036953   | 0.036953   | 0.036953   |   0.0 |  0.05
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.13171    | 0.13171    | 0.13171    |   0.0 |  0.19
Other   |            | 0.01125    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197900.0 ave      197900 max      197900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197900
Ave neighs/atom = 98.950000
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 = 292.745478303433, Press = 1.13673455797799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000     -10441.4     -10441.4    -10519.71    -10519.71    303.06685    303.06685    28047.342    28047.342   -162.19093   -162.19093 
   23000   -10445.894   -10445.894   -10520.081   -10520.081    287.10861    287.10861    28042.207    28042.207   -9.5882302   -9.5882302 
Loop time of 69.5848 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.242 ns/day, 19.329 hours/ns, 14.371 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.437     | 69.437     | 69.437     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02622    | 0.02622    | 0.02622    |   0.0 |  0.04
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.11079    | 0.11079    | 0.11079    |   0.0 |  0.16
Other   |            | 0.01118    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197792.0 ave      197792 max      197792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197792
Ave neighs/atom = 98.896000
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 = 292.804716886646, Press = 0.947491270033385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10445.894   -10445.894   -10520.081   -10520.081    287.10861    287.10861    28042.207    28042.207   -9.5882302   -9.5882302 
   24000   -10441.128   -10441.128   -10519.019   -10519.019    301.44649    301.44649    28050.989    28050.989   -222.56739   -222.56739 
Loop time of 65.8257 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.313 ns/day, 18.285 hours/ns, 15.192 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.577     | 65.577     | 65.577     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066231   | 0.066231   | 0.066231   |   0.0 |  0.10
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.17146    | 0.17146    | 0.17146    |   0.0 |  0.26
Other   |            | 0.01107    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197764.0 ave      197764 max      197764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197764
Ave neighs/atom = 98.882000
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 = 292.782170234917, Press = 0.720004805058886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10441.128   -10441.128   -10519.019   -10519.019    301.44649    301.44649    28050.989    28050.989   -222.56739   -222.56739 
   25000   -10444.983   -10444.983   -10520.959   -10520.959    294.03605    294.03605    28018.834    28018.834    1164.8854    1164.8854 
Loop time of 66.3824 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.302 ns/day, 18.440 hours/ns, 15.064 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.233     | 66.233     | 66.233     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026248   | 0.026248   | 0.026248   |   0.0 |  0.04
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.11219    | 0.11219    | 0.11219    |   0.0 |  0.17
Other   |            | 0.01115    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197682.0 ave      197682 max      197682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197682
Ave neighs/atom = 98.841000
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 = 292.817037355799, Press = 0.463962687541063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10444.983   -10444.983   -10520.959   -10520.959    294.03605    294.03605    28018.834    28018.834    1164.8854    1164.8854 
   26000   -10443.465   -10443.465   -10519.798   -10519.798    295.41811    295.41811    28052.012    28052.012    -467.1504    -467.1504 
Loop time of 64.2395 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.345 ns/day, 17.844 hours/ns, 15.567 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.022     | 64.022     | 64.022     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026182   | 0.026182   | 0.026182   |   0.0 |  0.04
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.17956    | 0.17956    | 0.17956    |   0.0 |  0.28
Other   |            | 0.01123    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198294.0 ave      198294 max      198294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198294
Ave neighs/atom = 99.147000
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 = 292.794728140985, Press = 3.11081121854317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10443.465   -10443.465   -10519.798   -10519.798    295.41811    295.41811    28052.012    28052.012    -467.1504    -467.1504 
   27000   -10446.734   -10446.734   -10521.962   -10521.962    291.14066    291.14066    28067.824    28067.824   -1629.0254   -1629.0254 
Loop time of 67.0842 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.288 ns/day, 18.635 hours/ns, 14.907 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.936     | 66.936     | 66.936     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026127   | 0.026127   | 0.026127   |   0.0 |  0.04
Output  | 2.57e-05   | 2.57e-05   | 2.57e-05   |   0.0 |  0.00
Modify  | 0.11117    | 0.11117    | 0.11117    |   0.0 |  0.17
Other   |            | 0.01119    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197564.0 ave      197564 max      197564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197564
Ave neighs/atom = 98.782000
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 = 292.754660993765, Press = -1.68063582109913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10446.734   -10446.734   -10521.962   -10521.962    291.14066    291.14066    28067.824    28067.824   -1629.0254   -1629.0254 
   28000   -10437.446   -10437.446   -10517.148   -10517.148    308.45653    308.45653    27999.929    27999.929    2809.2668    2809.2668 
Loop time of 63.3026 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.365 ns/day, 17.584 hours/ns, 15.797 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.138     | 63.138     | 63.138     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041537   | 0.041537   | 0.041537   |   0.0 |  0.07
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.11141    | 0.11141    | 0.11141    |   0.0 |  0.18
Other   |            | 0.01129    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      197616.0 ave      197616 max      197616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197616
Ave neighs/atom = 98.808000
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 = 292.881371153859, Press = 0.165744156901376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10437.446   -10437.446   -10517.148   -10517.148    308.45653    308.45653    27999.929    27999.929    2809.2668    2809.2668 
   29000   -10445.345   -10445.345   -10522.574   -10522.574    298.88463    298.88463    28050.635    28050.635   -696.28373   -696.28373 
Loop time of 61.8781 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.396 ns/day, 17.188 hours/ns, 16.161 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.744     | 61.744     | 61.744     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030153   | 0.030153   | 0.030153   |   0.0 |  0.05
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.092269   | 0.092269   | 0.092269   |   0.0 |  0.15
Other   |            | 0.01132    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198250.0 ave      198250 max      198250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198250
Ave neighs/atom = 99.125000
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 = 292.945231171121, Press = 2.35026210447098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10445.345   -10445.345   -10522.574   -10522.574    298.88463    298.88463    28050.635    28050.635   -696.28373   -696.28373 
   30000   -10443.642   -10443.642   -10520.635   -10520.635     297.9701     297.9701    28050.806    28050.806   -575.35141   -575.35141 
Loop time of 64.9526 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.752     | 64.752     | 64.752     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086473   | 0.086473   | 0.086473   |   0.0 |  0.13
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.10312    | 0.10312    | 0.10312    |   0.0 |  0.16
Other   |            | 0.01121    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      198050.0 ave      198050 max      198050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198050
Ave neighs/atom = 99.025000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
28041.4963732531

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0