# 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 3.031088903546333*${_u_distance}
variable latticeconst_converted equal 3.031088903546333*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108890354633
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 = 0.002 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_KimSeolJi_2017_PtV__MO_912978207512_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 27848.129123109    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.129123109/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.129123109/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.129123109/(1*1*${_u_distance})
variable      V0_metal equal 27848.129123109/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.129123109*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.129123109 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10519.085   -10519.085       -10600       -10600       313.15       313.15    27848.129    27848.129    3103.5194    3103.5194 
    1000   -10430.487   -10430.487   -10519.103   -10519.103     342.9527     342.9527    28029.244    28029.244    1409.3823    1409.3823 
Loop time of 69.092 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.251 ns/day, 19.192 hours/ns, 14.473 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.812     | 68.812     | 68.812     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045369   | 0.045369   | 0.045369   |   0.0 |  0.07
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.22386    | 0.22386    | 0.22386    |   0.0 |  0.32
Other   |            | 0.01085    |            |       |  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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10430.487   -10430.487   -10519.103   -10519.103     342.9527     342.9527    28029.244    28029.244    1409.3823    1409.3823 
    2000   -10435.086   -10435.086   -10514.734   -10514.734    308.24814    308.24814    28054.474    28054.474    119.97044    119.97044 
Loop time of 72.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.197 ns/day, 20.054 hours/ns, 13.851 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.934     | 71.934     | 71.934     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085963   | 0.085963   | 0.085963   |   0.0 |  0.12
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.16405    | 0.16405    | 0.16405    |   0.0 |  0.23
Other   |            | 0.01106    |            |       |  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:      134952.0 ave      134952 max      134952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134952
Ave neighs/atom = 67.476000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10435.086   -10435.086   -10514.734   -10514.734    308.24814    308.24814    28054.474    28054.474    119.97044    119.97044 
    3000   -10434.002   -10434.002    -10513.77    -10513.77    308.70936    308.70936    28079.402    28079.402   -1327.6465   -1327.6465 
Loop time of 71.6733 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.205 ns/day, 19.909 hours/ns, 13.952 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.433     | 71.433     | 71.433     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086098   | 0.086098   | 0.086098   |   0.0 |  0.12
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.14344    | 0.14344    | 0.14344    |   0.0 |  0.20
Other   |            | 0.01093    |            |       |  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:      135276.0 ave      135276 max      135276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135276
Ave neighs/atom = 67.638000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10434.002   -10434.002    -10513.77    -10513.77    308.70936    308.70936    28079.402    28079.402   -1327.6465   -1327.6465 
    4000    -10433.64    -10433.64   -10513.992   -10513.992    310.97128    310.97128    28074.124    28074.124   -686.52359   -686.52359 
Loop time of 72.2087 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.197 ns/day, 20.058 hours/ns, 13.849 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.002     | 72.002     | 72.002     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041095   | 0.041095   | 0.041095   |   0.0 |  0.06
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.12501    | 0.12501    | 0.12501    |   0.0 |  0.17
Other   |            | 0.04057    |            |       |  0.06

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:      135304.0 ave      135304 max      135304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135304
Ave neighs/atom = 67.652000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -10433.64    -10433.64   -10513.992   -10513.992    310.97128    310.97128    28074.124    28074.124   -686.52359   -686.52359 
    5000   -10432.335   -10432.335   -10516.603   -10516.603    326.12566    326.12566    28074.346    28074.346   -781.84975   -781.84975 
Loop time of 72.6555 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.189 ns/day, 20.182 hours/ns, 13.764 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.476     | 72.476     | 72.476     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025494   | 0.025494   | 0.025494   |   0.0 |  0.04
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.12339    | 0.12339    | 0.12339    |   0.0 |  0.17
Other   |            | 0.0309     |            |       |  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:      135184.0 ave      135184 max      135184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135184
Ave neighs/atom = 67.592000
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 = 312.269530312954, Press = -211.384176225671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10432.335   -10432.335   -10516.603   -10516.603    326.12566    326.12566    28074.346    28074.346   -781.84975   -781.84975 
    6000   -10432.993   -10432.993   -10514.536   -10514.536    315.57792    315.57792    28065.558    28065.558   -312.37017   -312.37017 
Loop time of 68.4135 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.263 ns/day, 19.004 hours/ns, 14.617 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.189     | 68.189     | 68.189     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025862   | 0.025862   | 0.025862   |   0.0 |  0.04
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.18794    | 0.18794    | 0.18794    |   0.0 |  0.27
Other   |            | 0.01084    |            |       |  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:      134866.0 ave      134866 max      134866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134866
Ave neighs/atom = 67.433000
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 = 312.226988318418, Press = -53.6505691798662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10432.993   -10432.993   -10514.536   -10514.536    315.57792    315.57792    28065.558    28065.558   -312.37017   -312.37017 
    7000   -10434.333   -10434.333   -10509.712   -10509.712     291.7229     291.7229    28012.799    28012.799    2520.6383    2520.6383 
Loop time of 69.123 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.250 ns/day, 19.201 hours/ns, 14.467 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.784     | 68.784     | 68.784     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025559   | 0.025559   | 0.025559   |   0.0 |  0.04
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.28293    | 0.28293    | 0.28293    |   0.0 |  0.41
Other   |            | 0.03084    |            |       |  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:      135160.0 ave      135160 max      135160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135160
Ave neighs/atom = 67.580000
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 = 311.824772724139, Press = -31.1031002881997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10434.333   -10434.333   -10509.712   -10509.712     291.7229     291.7229    28012.799    28012.799    2520.6383    2520.6383 
    8000   -10434.759   -10434.759   -10513.017   -10513.017    302.86774    302.86774    28019.055    28019.055    1826.8611    1826.8611 
Loop time of 70.8436 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.220 ns/day, 19.679 hours/ns, 14.116 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    | 70.62      | 70.62      | 70.62      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045371   | 0.045371   | 0.045371   |   0.0 |  0.06
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.16782    | 0.16782    | 0.16782    |   0.0 |  0.24
Other   |            | 0.01087    |            |       |  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:      136366.0 ave      136366 max      136366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136366
Ave neighs/atom = 68.183000
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 = 312.560268594042, Press = 2.23130333378646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10434.759   -10434.759   -10513.017   -10513.017    302.86774    302.86774    28019.055    28019.055    1826.8611    1826.8611 
    9000   -10432.776   -10432.776   -10512.386   -10512.386    308.09981    308.09981    28041.751    28041.751    1111.5256    1111.5256 
Loop time of 70.4919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.226 ns/day, 19.581 hours/ns, 14.186 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.191     | 70.191     | 70.191     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10623    | 0.10623    | 0.10623    |   0.0 |  0.15
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.18409    | 0.18409    | 0.18409    |   0.0 |  0.26
Other   |            | 0.0109     |            |       |  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:      135800.0 ave      135800 max      135800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135800
Ave neighs/atom = 67.900000
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 = 312.361034087689, Press = 7.26509153563605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10432.776   -10432.776   -10512.386   -10512.386    308.09981    308.09981    28041.751    28041.751    1111.5256    1111.5256 
   10000   -10433.792   -10433.792    -10513.71    -10513.71    309.29286    309.29286    28049.238    28049.238    437.18974    437.18974 
Loop time of 74.5233 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.159 ns/day, 20.701 hours/ns, 13.419 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.285     | 74.285     | 74.285     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066158   | 0.066158   | 0.066158   |   0.0 |  0.09
Output  | 2.66e-05   | 2.66e-05   | 2.66e-05   |   0.0 |  0.00
Modify  | 0.1614     | 0.1614     | 0.1614     |   0.0 |  0.22
Other   |            | 0.01115    |            |       |  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:      135526.0 ave      135526 max      135526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135526
Ave neighs/atom = 67.763000
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 = 312.440133909741, Press = 7.42957688776018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10433.792   -10433.792    -10513.71    -10513.71    309.29286    309.29286    28049.238    28049.238    437.18974    437.18974 
   11000   -10435.252   -10435.252   -10514.943   -10514.943    308.41225    308.41225    28066.119    28066.119   -695.61568   -695.61568 
Loop time of 71.7556 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.204 ns/day, 19.932 hours/ns, 13.936 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.562     | 71.562     | 71.562     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035459   | 0.035459   | 0.035459   |   0.0 |  0.05
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.14745    | 0.14745    | 0.14745    |   0.0 |  0.21
Other   |            | 0.01068    |            |       |  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:      135540.0 ave      135540 max      135540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135540
Ave neighs/atom = 67.770000
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 = 312.545208607865, Press = 5.96777465118517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10435.252   -10435.252   -10514.943   -10514.943    308.41225    308.41225    28066.119    28066.119   -695.61568   -695.61568 
   12000   -10434.798   -10434.798   -10513.013   -10513.013    302.69796    302.69796    28078.445    28078.445   -1145.5656   -1145.5656 
Loop time of 70.5909 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.224 ns/day, 19.609 hours/ns, 14.166 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    | 70.349     | 70.349     | 70.349     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068267   | 0.068267   | 0.068267   |   0.0 |  0.10
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.14117    | 0.14117    | 0.14117    |   0.0 |  0.20
Other   |            | 0.03215    |            |       |  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:      135078.0 ave      135078 max      135078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135078
Ave neighs/atom = 67.539000
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 = 312.461283978969, Press = 3.55649695789392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10434.798   -10434.798   -10513.013   -10513.013    302.69796    302.69796    28078.445    28078.445   -1145.5656   -1145.5656 
   13000    -10434.53    -10434.53    -10517.08    -10517.08    319.47698    319.47698    28082.538    28082.538    -1794.976    -1794.976 
Loop time of 72.1919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.197 ns/day, 20.053 hours/ns, 13.852 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.914     | 71.914     | 71.914     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045574   | 0.045574   | 0.045574   |   0.0 |  0.06
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.20113    | 0.20113    | 0.20113    |   0.0 |  0.28
Other   |            | 0.03078    |            |       |  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:      135094.0 ave      135094 max      135094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135094
Ave neighs/atom = 67.547000
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 = 312.530900846954, Press = 0.0377298616802737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -10434.53    -10434.53    -10517.08    -10517.08    319.47698    319.47698    28082.538    28082.538    -1794.976    -1794.976 
   14000   -10431.691   -10431.691   -10511.572   -10511.572     309.1492     309.1492    28086.638    28086.638    -1463.127    -1463.127 
Loop time of 70.4615 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.226 ns/day, 19.573 hours/ns, 14.192 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.247     | 70.247     | 70.247     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025936   | 0.025936   | 0.025936   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.17733    | 0.17733    | 0.17733    |   0.0 |  0.25
Other   |            | 0.01077    |            |       |  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:      134858.0 ave      134858 max      134858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134858
Ave neighs/atom = 67.429000
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 = 312.699895986489, Press = -5.24491995821382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10431.691   -10431.691   -10511.572   -10511.572     309.1492     309.1492    28086.638    28086.638    -1463.127    -1463.127 
   15000    -10436.02    -10436.02   -10515.997   -10515.997     309.5202     309.5202    28040.907    28040.907    540.59333    540.59333 
Loop time of 70.7659 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.221 ns/day, 19.657 hours/ns, 14.131 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.585     | 70.585     | 70.585     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042028   | 0.042028   | 0.042028   |   0.0 |  0.06
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.12822    | 0.12822    | 0.12822    |   0.0 |  0.18
Other   |            | 0.01074    |            |       |  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:      135144.0 ave      135144 max      135144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135144
Ave neighs/atom = 67.572000
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 = 312.572244664986, Press = -6.82910425225837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -10436.02    -10436.02   -10515.997   -10515.997     309.5202     309.5202    28040.907    28040.907    540.59333    540.59333 
   16000     -10431.5     -10431.5   -10515.224   -10515.224    324.01907    324.01907    28026.348    28026.348    1694.5014    1694.5014 
Loop time of 65.8374 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 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    | 65.674     | 65.674     | 65.674     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025427   | 0.025427   | 0.025427   |   0.0 |  0.04
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.1272     | 0.1272     | 0.1272     |   0.0 |  0.19
Other   |            | 0.01063    |            |       |  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:      135338.0 ave      135338 max      135338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135338
Ave neighs/atom = 67.669000
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 = 312.614172124569, Press = -2.34777734244961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -10431.5     -10431.5   -10515.224   -10515.224    324.01907    324.01907    28026.348    28026.348    1694.5014    1694.5014 
   17000   -10435.714   -10435.714    -10517.46    -10517.46    316.36329    316.36329    28019.018    28019.018    1749.9543    1749.9543 
Loop time of 64.0644 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.349 ns/day, 17.796 hours/ns, 15.609 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.809     | 63.809     | 63.809     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04597    | 0.04597    | 0.04597    |   0.0 |  0.07
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.19908    | 0.19908    | 0.19908    |   0.0 |  0.31
Other   |            | 0.01069    |            |       |  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:      135348.0 ave      135348 max      135348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135348
Ave neighs/atom = 67.674000
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 = 312.673404992633, Press = 1.36597636641049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10435.714   -10435.714    -10517.46    -10517.46    316.36329    316.36329    28019.018    28019.018    1749.9543    1749.9543 
   18000   -10431.742   -10431.742   -10513.585   -10513.585    316.73908    316.73908    28036.036    28036.036    1415.0976    1415.0976 
Loop time of 69.9613 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.235 ns/day, 19.434 hours/ns, 14.294 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.737     | 69.737     | 69.737     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025554   | 0.025554   | 0.025554   |   0.0 |  0.04
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.1683     | 0.1683     | 0.1683     |   0.0 |  0.24
Other   |            | 0.03085    |            |       |  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:      135270.0 ave      135270 max      135270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135270
Ave neighs/atom = 67.635000
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 = 312.720310603975, Press = 3.69978542651657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10431.742   -10431.742   -10513.585   -10513.585    316.73908    316.73908    28036.036    28036.036    1415.0976    1415.0976 
   19000    -10434.42    -10434.42   -10515.976   -10515.976    315.63323    315.63323    28052.724    28052.724    199.44127    199.44127 
Loop time of 68.5825 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.260 ns/day, 19.051 hours/ns, 14.581 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.399     | 68.399     | 68.399     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025471   | 0.025471   | 0.025471   |   0.0 |  0.04
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.10739    | 0.10739    | 0.10739    |   0.0 |  0.16
Other   |            | 0.05072    |            |       |  0.07

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:      135386.0 ave      135386 max      135386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135386
Ave neighs/atom = 67.693000
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 = 312.870224449561, Press = 4.29281837713959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -10434.42    -10434.42   -10515.976   -10515.976    315.63323    315.63323    28052.724    28052.724    199.44127    199.44127 
   20000   -10429.788   -10429.788   -10512.493   -10512.493    320.07449    320.07449    28090.631    28090.631   -1530.6012   -1530.6012 
Loop time of 68.8103 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.256 ns/day, 19.114 hours/ns, 14.533 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.607     | 68.607     | 68.607     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065442   | 0.065442   | 0.065442   |   0.0 |  0.10
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.12693    | 0.12693    | 0.12693    |   0.0 |  0.18
Other   |            | 0.01071    |            |       |  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:      135154.0 ave      135154 max      135154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135154
Ave neighs/atom = 67.577000
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 = 313.010555252276, Press = 2.82036499416354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10429.788   -10429.788   -10512.493   -10512.493    320.07449    320.07449    28090.631    28090.631   -1530.6012   -1530.6012 
   21000   -10434.623   -10434.623   -10515.405   -10515.405    312.63621    312.63621    28119.442    28119.442   -3448.5505   -3448.5505 
Loop time of 66.1492 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.306 ns/day, 18.375 hours/ns, 15.117 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.875     | 65.875     | 65.875     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045724   | 0.045724   | 0.045724   |   0.0 |  0.07
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.21745    | 0.21745    | 0.21745    |   0.0 |  0.33
Other   |            | 0.01072    |            |       |  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:      135202.0 ave      135202 max      135202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135202
Ave neighs/atom = 67.601000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
28056.4098789992

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0