# 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 = 0.001 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 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 = 6.8
  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   -10519.085   -10519.085       -10600       -10600       313.15       313.15     27848.13     27848.13     3103.496     3103.496 
    1000   -10430.487   -10430.487   -10519.103   -10519.103    342.95272    342.95272    28029.245    28029.245    1409.3767    1409.3767 
Loop time of 60.1013 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.438 ns/day, 16.695 hours/ns, 16.639 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.886     | 59.886     | 59.886     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027941   | 0.027941   | 0.027941   |   0.0 |  0.05
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.15567    | 0.15567    | 0.15567    |   0.0 |  0.26
Other   |            | 0.03211    |            |       |  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:      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   -10430.487   -10430.487   -10519.103   -10519.103    342.95272    342.95272    28029.245    28029.245    1409.3767    1409.3767 
    2000   -10435.086   -10435.086   -10514.734   -10514.734    308.24802    308.24802    28054.474    28054.474    119.97806    119.97806 
Loop time of 48.5674 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.779 ns/day, 13.491 hours/ns, 20.590 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.433     | 48.433     | 48.433     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027964   | 0.027964   | 0.027964   |   0.0 |  0.06
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.087884   | 0.087884   | 0.087884   |   0.0 |  0.18
Other   |            | 0.01815    |            |       |  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:      198018.0 ave      198018 max      198018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198018
Ave neighs/atom = 99.009000
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   -10435.086   -10435.086   -10514.734   -10514.734    308.24802    308.24802    28054.474    28054.474    119.97806    119.97806 
    3000   -10434.002   -10434.002    -10513.77    -10513.77    308.70949    308.70949    28079.402    28079.402   -1327.6428   -1327.6428 
Loop time of 47.2766 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.132 hours/ns, 21.152 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.15      | 47.15      | 47.15      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027219   | 0.027219   | 0.027219   |   0.0 |  0.06
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.087164   | 0.087164   | 0.087164   |   0.0 |  0.18
Other   |            | 0.01176    |            |       |  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:      197436.0 ave      197436 max      197436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197436
Ave neighs/atom = 98.718000
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   -10434.002   -10434.002    -10513.77    -10513.77    308.70949    308.70949    28079.402    28079.402   -1327.6428   -1327.6428 
    4000    -10433.64    -10433.64   -10513.992   -10513.992    310.97131    310.97131    28074.124    28074.124   -686.52154   -686.52154 
Loop time of 46.8189 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.005 hours/ns, 21.359 timesteps/s
92.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.692     | 46.692     | 46.692     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027446   | 0.027446   | 0.027446   |   0.0 |  0.06
Output  | 5.28e-05   | 5.28e-05   | 5.28e-05   |   0.0 |  0.00
Modify  | 0.087337   | 0.087337   | 0.087337   |   0.0 |  0.19
Other   |            | 0.01184    |            |       |  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:      196584.0 ave      196584 max      196584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196584
Ave neighs/atom = 98.292000
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    -10433.64    -10433.64   -10513.992   -10513.992    310.97131    310.97131    28074.124    28074.124   -686.52154   -686.52154 
    5000   -10432.335   -10432.335   -10516.603   -10516.603     326.1258     326.1258    28074.347    28074.347   -781.89775   -781.89775 
Loop time of 66.1444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.306 ns/day, 18.373 hours/ns, 15.118 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.942     | 65.942     | 65.942     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038197   | 0.038197   | 0.038197   |   0.0 |  0.06
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.13229    | 0.13229    | 0.13229    |   0.0 |  0.20
Other   |            | 0.03192    |            |       |  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:      196744.0 ave      196744 max      196744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196744
Ave neighs/atom = 98.372000
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 = 312.269526714845, Press = -211.38996134777
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   -10432.335   -10432.335   -10516.603   -10516.603     326.1258     326.1258    28074.347    28074.347   -781.89775   -781.89775 
    6000   -10432.993   -10432.993   -10514.536   -10514.536    315.57816    315.57816    28065.559    28065.559   -312.45625   -312.45625 
Loop time of 85.1767 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.014 ns/day, 23.660 hours/ns, 11.740 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    | 84.929     | 84.929     | 84.929     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046404   | 0.046404   | 0.046404   |   0.0 |  0.05
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.18964    | 0.18964    | 0.18964    |   0.0 |  0.22
Other   |            | 0.01145    |            |       |  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:      197316.0 ave      197316 max      197316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197316
Ave neighs/atom = 98.658000
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 = 312.226995363938, Press = -53.6554022866133
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   -10432.993   -10432.993   -10514.536   -10514.536    315.57816    315.57816    28065.559    28065.559   -312.45625   -312.45625 
    7000   -10434.333   -10434.333   -10509.712   -10509.712    291.72295    291.72295    28012.801    28012.801    2520.5813    2520.5813 
Loop time of 83.1002 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.040 ns/day, 23.083 hours/ns, 12.034 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    | 82.948     | 82.948     | 82.948     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026479   | 0.026479   | 0.026479   |   0.0 |  0.03
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11322    | 0.11322    | 0.11322    |   0.0 |  0.14
Other   |            | 0.01247    |            |       |  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:      197090.0 ave      197090 max      197090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197090
Ave neighs/atom = 98.545000
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 = 311.824751284513, Press = -31.1038201286009
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   -10434.333   -10434.333   -10509.712   -10509.712    291.72295    291.72295    28012.801    28012.801    2520.5813    2520.5813 
    8000   -10434.762   -10434.762   -10513.019   -10513.019    302.86402    302.86402    28019.053    28019.053    1826.6998    1826.6998 
Loop time of 81.6129 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.059 ns/day, 22.670 hours/ns, 12.253 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.368     | 81.368     | 81.368     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066763   | 0.066763   | 0.066763   |   0.0 |  0.08
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.1639     | 0.1639     | 0.1639     |   0.0 |  0.20
Other   |            | 0.01439    |            |       |  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:      197254.0 ave      197254 max      197254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197254
Ave neighs/atom = 98.627000
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 = 312.560214129019, Press = 2.23021368269315
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   -10434.762   -10434.762   -10513.019   -10513.019    302.86402    302.86402    28019.053    28019.053    1826.6998    1826.6998 
    9000   -10432.771   -10432.771   -10512.384   -10512.384    308.11013    308.11013    28041.755    28041.755    1111.7157    1111.7157 
Loop time of 81.9856 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.054 ns/day, 22.774 hours/ns, 12.197 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.775     | 81.775     | 81.775     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046355   | 0.046355   | 0.046355   |   0.0 |  0.06
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.13245    | 0.13245    | 0.13245    |   0.0 |  0.16
Other   |            | 0.03148    |            |       |  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:      197428.0 ave      197428 max      197428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197428
Ave neighs/atom = 98.714000
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 = 312.361938616871, Press = 7.2634221464682
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   -10432.771   -10432.771   -10512.384   -10512.384    308.11013    308.11013    28041.755    28041.755    1111.7157    1111.7157 
   10000   -10433.784   -10433.784   -10513.706   -10513.706    309.30696    309.30696    28049.248    28049.248    437.22461    437.22461 
Loop time of 81.1341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.065 ns/day, 22.537 hours/ns, 12.325 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.965     | 80.965     | 80.965     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046395   | 0.046395   | 0.046395   |   0.0 |  0.06
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.11132    | 0.11132    | 0.11132    |   0.0 |  0.14
Other   |            | 0.01137    |            |       |  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:      197492.0 ave      197492 max      197492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197492
Ave neighs/atom = 98.746000
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 = 312.441036872614, Press = 7.43335182565686
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   -10433.784   -10433.784   -10513.706   -10513.706    309.30696    309.30696    28049.248    28049.248    437.22461    437.22461 
   11000   -10435.268   -10435.268   -10514.952   -10514.952    308.38632    308.38632    28066.241    28066.241   -703.28293   -703.28293 
Loop time of 82.9416 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.039 hours/ns, 12.057 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.731     | 82.731     | 82.731     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036178   | 0.036178   | 0.036178   |   0.0 |  0.04
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.20
Other   |            | 0.01128    |            |       |  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:      197202.0 ave      197202 max      197202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197202
Ave neighs/atom = 98.601000
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.543865920768, Press = 5.95406323604342
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   -10435.268   -10435.268   -10514.952   -10514.952    308.38632    308.38632    28066.241    28066.241   -703.28293   -703.28293 
   12000   -10434.921   -10434.921   -10513.066   -10513.066    302.42823    302.42823    28078.876    28078.876   -1177.3243   -1177.3243 
Loop time of 84.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.017 ns/day, 23.592 hours/ns, 11.774 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    | 84.703     | 84.703     | 84.703     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026349   | 0.026349   | 0.026349   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.15187    | 0.15187    | 0.15187    |   0.0 |  0.18
Other   |            | 0.05158    |            |       |  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:      196952.0 ave      196952 max      196952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196952
Ave neighs/atom = 98.476000
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 = 312.465290320377, Press = 3.4770668299089
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   -10434.921   -10434.921   -10513.066   -10513.066    302.42823    302.42823    28078.876    28078.876   -1177.3243   -1177.3243 
   13000   -10434.499   -10434.499   -10517.057   -10517.057    319.50564    319.50564    28082.935    28082.935   -1813.8817   -1813.8817 
Loop time of 82.8544 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.043 ns/day, 23.015 hours/ns, 12.069 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    | 82.584     | 82.584     | 82.584     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077946   | 0.077946   | 0.077946   |   0.0 |  0.09
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.16087    | 0.16087    | 0.16087    |   0.0 |  0.19
Other   |            | 0.03172    |            |       |  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:      196800.0 ave      196800 max      196800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196800
Ave neighs/atom = 98.400000
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 = 312.537025794259, Press = -0.12158929301399
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   -10434.499   -10434.499   -10517.057   -10517.057    319.50564    319.50564    28082.935    28082.935   -1813.8817   -1813.8817 
   14000    -10431.84    -10431.84   -10511.659   -10511.659    308.91094    308.91094    28085.559    28085.559   -1415.8888   -1415.8888 
Loop time of 82.8839 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.023 hours/ns, 12.065 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    | 82.645     | 82.645     | 82.645     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05287    | 0.05287    | 0.05287    |   0.0 |  0.06
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.17433    | 0.17433    | 0.17433    |   0.0 |  0.21
Other   |            | 0.01141    |            |       |  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:      196906.0 ave      196906 max      196906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196906
Ave neighs/atom = 98.453000
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 = 312.699876225681, Press = -5.48492566165376
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    -10431.84    -10431.84   -10511.659   -10511.659    308.91094    308.91094    28085.559    28085.559   -1415.8888   -1415.8888 
   15000   -10431.819   -10431.819   -10513.797   -10513.797    317.26662    317.26662    28043.295    28043.295    713.63229    713.63229 
Loop time of 79.6203 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.117 hours/ns, 12.560 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.429     | 79.429     | 79.429     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046515   | 0.046515   | 0.046515   |   0.0 |  0.06
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.13325    | 0.13325    | 0.13325    |   0.0 |  0.17
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:      196806.0 ave      196806 max      196806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196806
Ave neighs/atom = 98.403000
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 = 312.710325834107, Press = -7.12930466062285
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   -10431.819   -10431.819   -10513.797   -10513.797    317.26662    317.26662    28043.295    28043.295    713.63229    713.63229 
   16000   -10432.744   -10432.744   -10515.994   -10515.994    322.18509    322.18509    28021.252    28021.252    1875.4532    1875.4532 
Loop time of 86.6082 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.998 ns/day, 24.058 hours/ns, 11.546 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    | 86.364     | 86.364     | 86.364     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040488   | 0.040488   | 0.040488   |   0.0 |  0.05
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.17237    | 0.17237    | 0.17237    |   0.0 |  0.20
Other   |            | 0.03141    |            |       |  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:      197436.0 ave      197436 max      197436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197436
Ave neighs/atom = 98.718000
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 = 312.684765097003, Press = -1.92995330114004
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   -10432.744   -10432.744   -10515.994   -10515.994    322.18509    322.18509    28021.252    28021.252    1875.4532    1875.4532 
   17000   -10435.506   -10435.506   -10517.335   -10517.335    316.68658    316.68658     28019.94     28019.94    1706.6938    1706.6938 
Loop time of 80.9956 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.067 ns/day, 22.499 hours/ns, 12.346 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    | 80.737     | 80.737     | 80.737     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046116   | 0.046116   | 0.046116   |   0.0 |  0.06
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.18372    | 0.18372    | 0.18372    |   0.0 |  0.23
Other   |            | 0.02865    |            |       |  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:      197992.0 ave      197992 max      197992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197992
Ave neighs/atom = 98.996000
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 = 312.783085015473, Press = 1.58486335574637
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   -10435.506   -10435.506   -10517.335   -10517.335    316.68658    316.68658     28019.94     28019.94    1706.6938    1706.6938 
   18000   -10430.961   -10430.961   -10512.933   -10512.933    317.23871    317.23871    28037.197    28037.197    1417.3154    1417.3154 
Loop time of 66.7426 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.544     | 66.544     | 66.544     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046118   | 0.046118   | 0.046118   |   0.0 |  0.07
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.14166    | 0.14166    | 0.14166    |   0.0 |  0.21
Other   |            | 0.01127    |            |       |  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:      197980.0 ave      197980 max      197980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197980
Ave neighs/atom = 98.990000
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 = 312.918971043048, Press = 3.69421936008264
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   -10430.961   -10430.961   -10512.933   -10512.933    317.23871    317.23871    28037.197    28037.197    1417.3154    1417.3154 
   19000    -10433.14    -10433.14   -10515.345   -10515.345    318.14272    318.14272    28059.257    28059.257   -61.874111   -61.874111 
Loop time of 66.4813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.300 ns/day, 18.467 hours/ns, 15.042 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.232     | 66.232     | 66.232     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025973   | 0.025973   | 0.025973   |   0.0 |  0.04
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.21198    | 0.21198    | 0.21198    |   0.0 |  0.32
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:      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 = 313.052902144337, Press = 4.06178345823473
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    -10433.14    -10433.14   -10515.345   -10515.345    318.14272    318.14272    28059.257    28059.257   -61.874111   -61.874111 
   20000   -10435.104   -10435.104   -10515.328   -10515.328    310.47565    310.47565    28083.384    28083.384   -1527.5376   -1527.5376 
Loop time of 65.9905 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.309 ns/day, 18.331 hours/ns, 15.154 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    | 65.79      | 65.79      | 65.79      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045779   | 0.045779   | 0.045779   |   0.0 |  0.07
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.19
Other   |            | 0.03121    |            |       |  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:      197274.0 ave      197274 max      197274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197274
Ave neighs/atom = 98.637000
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 = 313.12450639839, Press = 2.22923213626865
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   -10435.104   -10435.104   -10515.328   -10515.328    310.47565    310.47565    28083.384    28083.384   -1527.5376   -1527.5376 
   21000    -10433.39    -10433.39   -10514.842   -10514.842    315.22561    315.22561    28113.169    28113.169   -3006.9625   -3006.9625 
Loop time of 68.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.259 ns/day, 19.067 hours/ns, 14.568 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.43      | 68.43      | 68.43      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040377   | 0.040377   | 0.040377   |   0.0 |  0.06
Output  | 6.11e-05   | 6.11e-05   | 6.11e-05   |   0.0 |  0.00
Modify  | 0.15683    | 0.15683    | 0.15683    |   0.0 |  0.23
Other   |            | 0.01485    |            |       |  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:      196944.0 ave      196944 max      196944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196944
Ave neighs/atom = 98.472000
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 = 313.084318491566, Press = -0.777392453120652
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    -10433.39    -10433.39   -10514.842   -10514.842    315.22561    315.22561    28113.169    28113.169   -3006.9625   -3006.9625 
   22000   -10431.334   -10431.334   -10514.721   -10514.721    322.71797    322.71797    28103.254    28103.254   -2412.3797   -2412.3797 
Loop time of 67.7083 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.276 ns/day, 18.808 hours/ns, 14.769 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.456     | 67.456     | 67.456     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026155   | 0.026155   | 0.026155   |   0.0 |  0.04
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.21464    | 0.21464    | 0.21464    |   0.0 |  0.32
Other   |            | 0.01161    |            |       |  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:      196434.0 ave      196434 max      196434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196434
Ave neighs/atom = 98.217000
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 = 313.126485738778, Press = -3.4542443118109
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   -10431.334   -10431.334   -10514.721   -10514.721    322.71797    322.71797    28103.254    28103.254   -2412.3797   -2412.3797 
   23000    -10434.27    -10434.27    -10513.32    -10513.32    305.93038    305.93038    28058.887    28058.887   -3.6801847   -3.6801847 
Loop time of 66.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.309 ns/day, 18.336 hours/ns, 15.149 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    | 65.8       | 65.8       | 65.8       |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025695   | 0.025695   | 0.025695   |   0.0 |  0.04
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.23
Other   |            | 0.03114    |            |       |  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:      196492.0 ave      196492 max      196492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196492
Ave neighs/atom = 98.246000
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 = 313.225872072047, Press = -1.86077906639201
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    -10434.27    -10434.27    -10513.32    -10513.32    305.93038    305.93038    28058.887    28058.887   -3.6801847   -3.6801847 
   24000   -10433.499   -10433.499   -10514.443   -10514.443    313.26188    313.26188    28049.942    28049.942    410.92899    410.92899 
Loop time of 60.6653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.424 ns/day, 16.851 hours/ns, 16.484 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.437     | 60.437     | 60.437     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026059   | 0.026059   | 0.026059   |   0.0 |  0.04
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.15121    | 0.15121    | 0.15121    |   0.0 |  0.25
Other   |            | 0.05138    |            |       |  0.08

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:      197194.0 ave      197194 max      197194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197194
Ave neighs/atom = 98.597000
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 = 313.227457542579, Press = -0.355346538887585
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   -10433.499   -10433.499   -10514.443   -10514.443    313.26188    313.26188    28049.942    28049.942    410.92899    410.92899 
   25000   -10436.957   -10436.957   -10517.212   -10517.212    310.59341    310.59341    28038.713    28038.713    927.38025    927.38025 
Loop time of 69.4698 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.244 ns/day, 19.297 hours/ns, 14.395 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.278     | 69.278     | 69.278     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04796    | 0.04796    | 0.04796    |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.11251    | 0.11251    | 0.11251    |   0.0 |  0.16
Other   |            | 0.03129    |            |       |  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:      197416.0 ave      197416 max      197416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197416
Ave neighs/atom = 98.708000
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
28056.6841037921

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0