# 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 3.031088910996914*${_u_distance}
variable latticeconst_converted equal 3.031088910996914*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891099691
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_ShimLeeFleury_2011_VH__MO_072444764353_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 27848.1293284656    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1293284656*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1293284656 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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
  ghost atom cutoff = 6
  binsize = 3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10513.917   -10513.917       -10600       -10600       333.15       333.15    27848.129    27848.129     3301.722     3301.722 
    1000   -10419.081   -10419.081   -10513.329   -10513.329    364.75042    364.75042    28027.438    28027.438    2352.0979    2352.0979 
Loop time of 24.0974 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.585 ns/day, 6.694 hours/ns, 41.498 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.98      | 23.98      | 23.98      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019437   | 0.019437   | 0.019437   |   0.0 |  0.08
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.084879   | 0.084879   | 0.084879   |   0.0 |  0.35
Other   |            | 0.01257    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10419.081   -10419.081   -10513.329   -10513.329    364.75042    364.75042    28027.438    28027.438    2352.0979    2352.0979 
    2000   -10424.605   -10424.605   -10506.967   -10506.967    318.74884    318.74884    28034.493    28034.493     2059.342     2059.342 
Loop time of 25.8507 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.342 ns/day, 7.181 hours/ns, 38.684 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.695     | 25.695     | 25.695     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020314   | 0.020314   | 0.020314   |   0.0 |  0.08
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.10501    | 0.10501    | 0.10501    |   0.0 |  0.41
Other   |            | 0.03055    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3137.00 ave        3137 max        3137 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:      119042.0 ave      119042 max      119042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119042
Ave neighs/atom = 59.521000
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10424.605   -10424.605   -10506.967   -10506.967    318.74884    318.74884    28034.493    28034.493     2059.342     2059.342 
    3000   -10422.794   -10422.794   -10508.979   -10508.979    333.54521    333.54521    28057.409    28057.409    503.46165    503.46165 
Loop time of 27.0268 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.197 ns/day, 7.507 hours/ns, 37.000 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.885     | 26.885     | 26.885     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020574   | 0.020574   | 0.020574   |   0.0 |  0.08
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.11075    | 0.11075    | 0.11075    |   0.0 |  0.41
Other   |            | 0.01069    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3147.00 ave        3147 max        3147 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:      119192.0 ave      119192 max      119192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119192
Ave neighs/atom = 59.596000
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10422.794   -10422.794   -10508.979   -10508.979    333.54521    333.54521    28057.409    28057.409    503.46165    503.46165 
    4000   -10422.425   -10422.425   -10511.178   -10511.178    343.48372    343.48372    28061.541    28061.541    822.23562    822.23562 
Loop time of 29.0216 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.977 ns/day, 8.062 hours/ns, 34.457 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.837     | 28.837     | 28.837     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02339    | 0.02339    | 0.02339    |   0.0 |  0.08
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.13096    | 0.13096    | 0.13096    |   0.0 |  0.45
Other   |            | 0.03071    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3179.00 ave        3179 max        3179 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:      119230.0 ave      119230 max      119230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119230
Ave neighs/atom = 59.615000
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) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10422.425   -10422.425   -10511.178   -10511.178    343.48372    343.48372    28061.541    28061.541    822.23562    822.23562 
    5000   -10421.425   -10421.425   -10510.163   -10510.163    343.42183    343.42183    28089.933    28089.933   -1196.1121   -1196.1121 
Loop time of 27.9707 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.089 ns/day, 7.770 hours/ns, 35.752 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.79      | 27.79      | 27.79      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044477   | 0.044477   | 0.044477   |   0.0 |  0.16
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.10542    | 0.10542    | 0.10542    |   0.0 |  0.38
Other   |            | 0.03066    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3136.00 ave        3136 max        3136 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:      118968.0 ave      118968 max      118968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118968
Ave neighs/atom = 59.484000
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 = 330.915292260897, Press = -1244.97124405192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10421.425   -10421.425   -10510.163   -10510.163    343.42183    343.42183    28089.933    28089.933   -1196.1121   -1196.1121 
    6000   -10422.904   -10422.904   -10507.773   -10507.773    328.45059    328.45059    28127.538    28127.538   -3161.8561   -3161.8561 
Loop time of 27.343 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.160 ns/day, 7.595 hours/ns, 36.572 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.201     | 27.201     | 27.201     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040632   | 0.040632   | 0.040632   |   0.0 |  0.15
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.090511   | 0.090511   | 0.090511   |   0.0 |  0.33
Other   |            | 0.0106     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3153.00 ave        3153 max        3153 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:      119032.0 ave      119032 max      119032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119032
Ave neighs/atom = 59.516000
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 = 332.177737568654, Press = -110.892895304571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10422.904   -10422.904   -10507.773   -10507.773    328.45059    328.45059    28127.538    28127.538   -3161.8561   -3161.8561 
    7000   -10422.374   -10422.374   -10505.614   -10505.614    322.14918    322.14918    28113.089    28113.089   -2030.9023   -2030.9023 
Loop time of 31.0506 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.625 hours/ns, 32.205 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.885     | 30.885     | 30.885     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021201   | 0.021201   | 0.021201   |   0.0 |  0.07
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.1333     | 0.1333     | 0.1333     |   0.0 |  0.43
Other   |            | 0.01063    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3148.00 ave        3148 max        3148 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:      118984.0 ave      118984 max      118984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118984
Ave neighs/atom = 59.492000
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 = 331.695364795135, Press = -27.1113365169103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10422.374   -10422.374   -10505.614   -10505.614    322.14918    322.14918    28113.089    28113.089   -2030.9023   -2030.9023 
    8000   -10424.997   -10424.997   -10511.972   -10511.972    336.60208    336.60208    28097.587    28097.587   -1685.4053   -1685.4053 
Loop time of 27.9442 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.092 ns/day, 7.762 hours/ns, 35.786 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.784     | 27.784     | 27.784     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04075    | 0.04075    | 0.04075    |   0.0 |  0.15
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.1091     | 0.1091     | 0.1091     |   0.0 |  0.39
Other   |            | 0.01061    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3177.00 ave        3177 max        3177 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:      119034.0 ave      119034 max      119034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119034
Ave neighs/atom = 59.517000
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 = 331.933731200748, Press = -5.02784152347253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10424.997   -10424.997   -10511.972   -10511.972    336.60208    336.60208    28097.587    28097.587   -1685.4053   -1685.4053 
    9000   -10422.162   -10422.162   -10508.327   -10508.327    333.46943    333.46943    28090.328    28090.328   -974.40298   -974.40298 
Loop time of 28.305 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.052 ns/day, 7.862 hours/ns, 35.329 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.153     | 28.153     | 28.153     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030683   | 0.030683   | 0.030683   |   0.0 |  0.11
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.10977    | 0.10977    | 0.10977    |   0.0 |  0.39
Other   |            | 0.01179    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3158.00 ave        3158 max        3158 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:      118968.0 ave      118968 max      118968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118968
Ave neighs/atom = 59.484000
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 = 331.989779425998, Press = -1.64655899984824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10422.162   -10422.162   -10508.327   -10508.327    333.46943    333.46943    28090.328    28090.328   -974.40298   -974.40298 
   10000   -10422.364   -10422.364   -10508.756   -10508.756    334.34648    334.34648    28070.905    28070.905    185.19428    185.19428 
Loop time of 27.7119 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.118 ns/day, 7.698 hours/ns, 36.086 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.531     | 27.531     | 27.531     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020528   | 0.020528   | 0.020528   |   0.0 |  0.07
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.12965    | 0.12965    | 0.12965    |   0.0 |  0.47
Other   |            | 0.03048    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3119.00 ave        3119 max        3119 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:      118984.0 ave      118984 max      118984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118984
Ave neighs/atom = 59.492000
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 = 332.785035435617, Press = 0.441479758954226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10422.364   -10422.364   -10508.756   -10508.756    334.34648    334.34648    28070.905    28070.905    185.19428    185.19428 
   11000   -10425.437   -10425.437   -10509.487   -10509.487    325.28346    325.28346    28042.242    28042.242     1348.933     1348.933 
Loop time of 27.2154 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.175 ns/day, 7.560 hours/ns, 36.744 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.055     | 27.055     | 27.055     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020459   | 0.020459   | 0.020459   |   0.0 |  0.08
Output  | 2.62e-05   | 2.62e-05   | 2.62e-05   |   0.0 |  0.00
Modify  | 0.12907    | 0.12907    | 0.12907    |   0.0 |  0.47
Other   |            | 0.01063    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3124.00 ave        3124 max        3124 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:      119030.0 ave      119030 max      119030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119030
Ave neighs/atom = 59.515000
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 = 332.777220571831, Press = 6.64681066112435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10425.437   -10425.437   -10509.487   -10509.487    325.28346    325.28346    28042.242    28042.242     1348.933     1348.933 
   12000   -10422.037   -10422.037   -10508.011   -10508.011    332.72786    332.72786    28023.723    28023.723    2646.4083    2646.4083 
Loop time of 26.1285 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.307 ns/day, 7.258 hours/ns, 38.272 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.988     | 25.988     | 25.988     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020461   | 0.020461   | 0.020461   |   0.0 |  0.08
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.10906    | 0.10906    | 0.10906    |   0.0 |  0.42
Other   |            | 0.01058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3101.00 ave        3101 max        3101 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:      119168.0 ave      119168 max      119168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119168
Ave neighs/atom = 59.584000
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 = 332.670303070482, Press = 3.27211816869787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10422.037   -10422.037   -10508.011   -10508.011    332.72786    332.72786    28023.723    28023.723    2646.4083    2646.4083 
   13000   -10426.944   -10426.944   -10507.466   -10507.466    311.62706    311.62706    28017.086    28017.086    2857.2732    2857.2732 
Loop time of 28.1903 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.065 ns/day, 7.831 hours/ns, 35.473 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.037     | 28.037     | 28.037     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023265   | 0.023265   | 0.023265   |   0.0 |  0.08
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.11938    | 0.11938    | 0.11938    |   0.0 |  0.42
Other   |            | 0.01052    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3156.00 ave        3156 max        3156 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:      119232.0 ave      119232 max      119232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119232
Ave neighs/atom = 59.616000
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 = 332.374474586571, Press = -0.992339619899759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10426.944   -10426.944   -10507.466   -10507.466    311.62706    311.62706    28017.086    28017.086    2857.2732    2857.2732 
   14000   -10419.737   -10419.737    -10509.87    -10509.87    348.82258    348.82258    28037.011    28037.011    1794.7874    1794.7874 
Loop time of 28.866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.993 ns/day, 8.018 hours/ns, 34.643 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.705     | 28.705     | 28.705     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040518   | 0.040518   | 0.040518   |   0.0 |  0.14
Output  | 4.36e-05   | 4.36e-05   | 4.36e-05   |   0.0 |  0.00
Modify  | 0.10975    | 0.10975    | 0.10975    |   0.0 |  0.38
Other   |            | 0.01064    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3125.00 ave        3125 max        3125 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:      119212.0 ave      119212 max      119212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119212
Ave neighs/atom = 59.606000
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 = 332.390550157747, Press = -3.99552406694026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10419.737   -10419.737    -10509.87    -10509.87    348.82258    348.82258    28037.011    28037.011    1794.7874    1794.7874 
   15000   -10423.631   -10423.631   -10509.918   -10509.918    333.93912    333.93912    28031.861    28031.861    2074.2302    2074.2302 
Loop time of 28.214 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.062 ns/day, 7.837 hours/ns, 35.443 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.073     | 28.073     | 28.073     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020632   | 0.020632   | 0.020632   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11013    | 0.11013    | 0.11013    |   0.0 |  0.39
Other   |            | 0.01063    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3146.00 ave        3146 max        3146 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:      119192.0 ave      119192 max      119192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119192
Ave neighs/atom = 59.596000
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 = 332.634485062458, Press = -5.67583504632382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10423.631   -10423.631   -10509.918   -10509.918    333.93912    333.93912    28031.861    28031.861    2074.2302    2074.2302 
   16000   -10420.744   -10420.744   -10505.375   -10505.375    327.52971    327.52971    28047.119    28047.119    1517.6246    1517.6246 
Loop time of 26.078 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.313 ns/day, 7.244 hours/ns, 38.346 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.958     | 25.958     | 25.958     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02061    | 0.02061    | 0.02061    |   0.0 |  0.08
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.088957   | 0.088957   | 0.088957   |   0.0 |  0.34
Other   |            | 0.01049    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3193.00 ave        3193 max        3193 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:      119126.0 ave      119126 max      119126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119126
Ave neighs/atom = 59.563000
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 = 332.832501682095, Press = -6.57915110560827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10420.744   -10420.744   -10505.375   -10505.375    327.52971    327.52971    28047.119    28047.119    1517.6246    1517.6246 
   17000   -10424.127   -10424.127   -10508.401   -10508.401    326.14888    326.14888    28063.208    28063.208    218.98112    218.98112 
Loop time of 27.0205 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.198 ns/day, 7.506 hours/ns, 37.009 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.9       | 26.9       | 26.9       |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020878   | 0.020878   | 0.020878   |   0.0 |  0.08
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.089225   | 0.089225   | 0.089225   |   0.0 |  0.33
Other   |            | 0.01058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3146.00 ave        3146 max        3146 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:      119066.0 ave      119066 max      119066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119066
Ave neighs/atom = 59.533000
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 = 332.892443560148, Press = -5.81189941655057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10424.127   -10424.127   -10508.401   -10508.401    326.14888    326.14888    28063.208    28063.208    218.98112    218.98112 
   18000   -10420.846   -10420.846   -10506.746   -10506.746    332.44053    332.44053    28078.924    28078.924    -281.5287    -281.5287 
Loop time of 26.057 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.316 ns/day, 7.238 hours/ns, 38.377 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.907     | 25.907     | 25.907     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020695   | 0.020695   | 0.020695   |   0.0 |  0.08
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.11809    | 0.11809    | 0.11809    |   0.0 |  0.45
Other   |            | 0.01079    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3174.00 ave        3174 max        3174 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:      119106.0 ave      119106 max      119106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119106
Ave neighs/atom = 59.553000
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 = 333.167043971628, Press = -5.28719227293755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10420.846   -10420.846   -10506.746   -10506.746    332.44053    332.44053    28078.924    28078.924    -281.5287    -281.5287 
   19000   -10420.884   -10420.884   -10508.502   -10508.502    339.09318    339.09318     28086.87     28086.87   -814.05365   -814.05365 
Loop time of 26.867 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.216 ns/day, 7.463 hours/ns, 37.220 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.627     | 26.627     | 26.627     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020387   | 0.020387   | 0.020387   |   0.0 |  0.08
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.20933    | 0.20933    | 0.20933    |   0.0 |  0.78
Other   |            | 0.0105     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3125.00 ave        3125 max        3125 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:      119090.0 ave      119090 max      119090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119090
Ave neighs/atom = 59.545000
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 = 333.232245417344, Press = -4.70349254791153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10420.884   -10420.884   -10508.502   -10508.502    339.09318    339.09318     28086.87     28086.87   -814.05365   -814.05365 
   20000   -10429.362   -10429.362   -10512.228   -10512.228     320.7014     320.7014     28086.88     28086.88   -1449.3314   -1449.3314 
Loop time of 29.0157 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.978 ns/day, 8.060 hours/ns, 34.464 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.866     | 28.866     | 28.866     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020637   | 0.020637   | 0.020637   |   0.0 |  0.07
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.11856    | 0.11856    | 0.11856    |   0.0 |  0.41
Other   |            | 0.01044    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3158.00 ave        3158 max        3158 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:      119026.0 ave      119026 max      119026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119026
Ave neighs/atom = 59.513000
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 = 333.105705255078, Press = -3.97640621254939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10429.362   -10429.362   -10512.228   -10512.228     320.7014     320.7014     28086.88     28086.88   -1449.3314   -1449.3314 
   21000   -10420.776   -10420.776   -10507.231   -10507.231     334.5891     334.5891    28135.287    28135.287   -3365.9639   -3365.9639 
Loop time of 32.8661 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.629 ns/day, 9.129 hours/ns, 30.427 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.667     | 32.667     | 32.667     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060365   | 0.060365   | 0.060365   |   0.0 |  0.18
Output  | 6.58e-05   | 6.58e-05   | 6.58e-05   |   0.0 |  0.00
Modify  | 0.12855    | 0.12855    | 0.12855    |   0.0 |  0.39
Other   |            | 0.0104     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3107.00 ave        3107 max        3107 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:      119016.0 ave      119016 max      119016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119016
Ave neighs/atom = 59.508000
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 = 332.962434423986, Press = -2.46817901086335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10420.776   -10420.776   -10507.231   -10507.231     334.5891     334.5891    28135.287    28135.287   -3365.9639   -3365.9639 
   22000   -10423.579   -10423.579   -10510.366   -10510.366      335.874      335.874    28117.359    28117.359   -2648.1037   -2648.1037 
Loop time of 37.3396 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.314 ns/day, 10.372 hours/ns, 26.781 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.159     | 37.159     | 37.159     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021118   | 0.021118   | 0.021118   |   0.0 |  0.06
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.14899    | 0.14899    | 0.14899    |   0.0 |  0.40
Other   |            | 0.01035    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3120.00 ave        3120 max        3120 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:      118956.0 ave      118956 max      118956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118956
Ave neighs/atom = 59.478000
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 = 333.02618697853, Press = 0.204217157865723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10423.579   -10423.579   -10510.366   -10510.366      335.874      335.874    28117.359    28117.359   -2648.1037   -2648.1037 
   23000   -10418.411   -10418.411   -10505.512   -10505.512    337.08666    337.08666    28093.815    28093.815   -1055.3124   -1055.3124 
Loop time of 33.4421 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.584 ns/day, 9.289 hours/ns, 29.902 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.239     | 33.239     | 33.239     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040323   | 0.040323   | 0.040323   |   0.0 |  0.12
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.15221    | 0.15221    | 0.15221    |   0.0 |  0.46
Other   |            | 0.01042    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3092.00 ave        3092 max        3092 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:      118934.0 ave      118934 max      118934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118934
Ave neighs/atom = 59.467000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
28070.5135069306

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0