# 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 3.917371556162834*${_u_distance}
variable latticeconst_converted equal 3.917371556162834*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737155616283
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
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 (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.2000702143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*1*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2000702143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2000702143 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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22918.129   -22918.129       -23080       -23080       313.15       313.15      60115.2      60115.2     2876.087     2876.087 
    1000   -22748.002   -22748.002   -22919.059   -22919.059    330.92188    330.92188    60739.134    60739.134   -2735.3133   -2735.3133 
Loop time of 78.1439 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.707 hours/ns, 12.797 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.795     | 77.795     | 77.795     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057727   | 0.057727   | 0.057727   |   0.0 |  0.07
Output  | 5.07e-05   | 5.07e-05   | 5.07e-05   |   0.0 |  0.00
Modify  | 0.25273    | 0.25273    | 0.25273    |   0.0 |  0.32
Other   |            | 0.03888    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22748.002   -22748.002   -22919.059   -22919.059    330.92188    330.92188    60739.134    60739.134   -2735.3133   -2735.3133 
    2000    -22756.51    -22756.51   -22923.269   -22923.269    322.60775    322.60775     60686.67     60686.67   -1067.3118   -1067.3118 
Loop time of 75.6843 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.142 ns/day, 21.023 hours/ns, 13.213 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.311     | 75.311     | 75.311     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057918   | 0.057918   | 0.057918   |   0.0 |  0.08
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.29494    | 0.29494    | 0.29494    |   0.0 |  0.39
Other   |            | 0.02041    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326622.0 ave      326622 max      326622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326622
Ave neighs/atom = 81.655500
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -22756.51    -22756.51   -22923.269   -22923.269    322.60775    322.60775     60686.67     60686.67   -1067.3118   -1067.3118 
    3000   -22758.464   -22758.464   -22923.823   -22923.823    319.89695    319.89695    60691.549    60691.549   -1433.6639   -1433.6639 
Loop time of 74.6281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.730 hours/ns, 13.400 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.373     | 74.373     | 74.373     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039818   | 0.039818   | 0.039818   |   0.0 |  0.05
Output  | 6.27e-05   | 6.27e-05   | 6.27e-05   |   0.0 |  0.00
Modify  | 0.19628    | 0.19628    | 0.19628    |   0.0 |  0.26
Other   |            | 0.0188     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326952.0 ave      326952 max      326952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326952
Ave neighs/atom = 81.738000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22758.464   -22758.464   -22923.823   -22923.823    319.89695    319.89695    60691.549    60691.549   -1433.6639   -1433.6639 
    4000   -22753.324   -22753.324   -22920.512   -22920.512    323.43652    323.43652    60628.318    60628.318    2311.0192    2311.0192 
Loop time of 82.0061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.779 hours/ns, 12.194 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.688     | 81.688     | 81.688     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057691   | 0.057691   | 0.057691   |   0.0 |  0.07
Output  | 4.01e-05   | 4.01e-05   | 4.01e-05   |   0.0 |  0.00
Modify  | 0.22075    | 0.22075    | 0.22075    |   0.0 |  0.27
Other   |            | 0.03966    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326816.0 ave      326816 max      326816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326816
Ave neighs/atom = 81.704000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22753.324   -22753.324   -22920.512   -22920.512    323.43652    323.43652    60628.318    60628.318    2311.0192    2311.0192 
    5000   -22758.552   -22758.552   -22917.089   -22917.089    306.70073    306.70073    60714.536    60714.536   -1675.9861   -1675.9861 
Loop time of 99.8834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.865 ns/day, 27.745 hours/ns, 10.012 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.543     | 99.543     | 99.543     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037469   | 0.037469   | 0.037469   |   0.0 |  0.04
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.28424    | 0.28424    | 0.28424    |   0.0 |  0.28
Other   |            | 0.01854    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327302.0 ave      327302 max      327302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327302
Ave neighs/atom = 81.825500
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 = 316.113307262605, Press = 504.948587214321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22758.552   -22758.552   -22917.089   -22917.089    306.70073    306.70073    60714.536    60714.536   -1675.9861   -1675.9861 
    6000   -22757.807   -22757.807   -22921.574   -22921.574    316.81813    316.81813     60618.93     60618.93    2344.1853    2344.1853 
Loop time of 100.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.862 ns/day, 27.827 hours/ns, 9.982 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.539     | 99.539     | 99.539     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11818    | 0.11818    | 0.11818    |   0.0 |  0.12
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.4812     | 0.4812     | 0.4812     |   0.0 |  0.48
Other   |            | 0.03899    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326680.0 ave      326680 max      326680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326680
Ave neighs/atom = 81.670000
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 = 313.585576201281, Press = 42.2740324578338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22757.807   -22757.807   -22921.574   -22921.574    316.81813    316.81813     60618.93     60618.93    2344.1853    2344.1853 
    7000   -22754.957   -22754.957    -22917.17    -22917.17     313.8125     313.8125    60693.822    60693.822   -615.57309   -615.57309 
Loop time of 101.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.848 ns/day, 28.295 hours/ns, 9.817 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.38     | 101.38     | 101.38     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037574   | 0.037574   | 0.037574   |   0.0 |  0.04
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.41063    | 0.41063    | 0.41063    |   0.0 |  0.40
Other   |            | 0.0389     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327400.0 ave      327400 max      327400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327400
Ave neighs/atom = 81.850000
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 = 312.987105927337, Press = 10.0552581501631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22754.957   -22754.957    -22917.17    -22917.17     313.8125     313.8125    60693.822    60693.822   -615.57309   -615.57309 
    8000   -22757.677   -22757.677   -22919.102   -22919.102    312.28789    312.28789    60670.182    60670.182    333.63482    333.63482 
Loop time of 101.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.056 hours/ns, 9.901 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.51     | 100.51     | 100.51     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078171   | 0.078171   | 0.078171   |   0.0 |  0.08
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.35761    | 0.35761    | 0.35761    |   0.0 |  0.35
Other   |            | 0.05877    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326784.0 ave      326784 max      326784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326784
Ave neighs/atom = 81.696000
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 = 313.311443358719, Press = 9.16109493625531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22757.677   -22757.677   -22919.102   -22919.102    312.28789    312.28789    60670.182    60670.182    333.63482    333.63482 
    9000   -22757.264   -22757.264   -22920.489   -22920.489    315.76862    315.76862    60654.296    60654.296    802.71023    802.71023 
Loop time of 99.2886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.580 hours/ns, 10.072 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.914     | 98.914     | 98.914     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048105   | 0.048105   | 0.048105   |   0.0 |  0.05
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.28803    | 0.28803    | 0.28803    |   0.0 |  0.29
Other   |            | 0.03856    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327034.0 ave      327034 max      327034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327034
Ave neighs/atom = 81.758500
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 = 313.150127530129, Press = 13.7274191651945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22757.264   -22757.264   -22920.489   -22920.489    315.76862    315.76862    60654.296    60654.296    802.71023    802.71023 
   10000   -22760.123   -22760.123   -22919.311   -22919.311     307.9603     307.9603     60659.84     60659.84    654.20644    654.20644 
Loop time of 99.9367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.865 ns/day, 27.760 hours/ns, 10.006 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.523     | 99.523     | 99.523     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066855   | 0.066855   | 0.066855   |   0.0 |  0.07
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.32689    | 0.32689    | 0.32689    |   0.0 |  0.33
Other   |            | 0.01947    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327072.0 ave      327072 max      327072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327072
Ave neighs/atom = 81.768000
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 = 313.074920426369, Press = 0.317871322034833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22760.123   -22760.123   -22919.311   -22919.311     307.9603     307.9603     60659.84     60659.84    654.20644    654.20644 
   11000   -22761.685   -22761.685   -22921.095   -22921.095    308.38765    308.38765    60709.437    60709.437   -1823.5142   -1823.5142 
Loop time of 104.048 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.902 hours/ns, 9.611 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.56     | 103.56     | 103.56     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065569   | 0.065569   | 0.065569   |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.37134    | 0.37134    | 0.37134    |   0.0 |  0.36
Other   |            | 0.05512    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327094.0 ave      327094 max      327094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327094
Ave neighs/atom = 81.773500
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 = 312.730072242771, Press = 2.33237807223157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22761.685   -22761.685   -22921.095   -22921.095    308.38765    308.38765    60709.437    60709.437   -1823.5142   -1823.5142 
   12000   -22756.204   -22756.204   -22918.315   -22918.315    313.61382    313.61382    60680.396    60680.396     -42.0482     -42.0482 
Loop time of 99.2954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.870 ns/day, 27.582 hours/ns, 10.071 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.824     | 98.824     | 98.824     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053607   | 0.053607   | 0.053607   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.37918    | 0.37918    | 0.37918    |   0.0 |  0.38
Other   |            | 0.03865    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326772.0 ave      326772 max      326772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326772
Ave neighs/atom = 81.693000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.686345656789, Press = 5.81906480437925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22756.204   -22756.204   -22918.315   -22918.315    313.61382    313.61382    60680.396    60680.396     -42.0482     -42.0482 
   13000   -22755.564   -22755.564   -22920.529   -22920.529    319.13552    319.13552    60682.718    60682.718   -423.84404   -423.84404 
Loop time of 99.5015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.639 hours/ns, 10.050 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.144     | 99.144     | 99.144     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057585   | 0.057585   | 0.057585   |   0.0 |  0.06
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.28135    | 0.28135    | 0.28135    |   0.0 |  0.28
Other   |            | 0.0185     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326898.0 ave      326898 max      326898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326898
Ave neighs/atom = 81.724500
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 = 312.543748290729, Press = 7.32142026406108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22755.564   -22755.564   -22920.529   -22920.529    319.13552    319.13552    60682.718    60682.718   -423.84404   -423.84404 
   14000   -22758.134   -22758.134    -22922.44    -22922.44    317.86057    317.86057    60657.048    60657.048    430.16082    430.16082 
Loop time of 97.5603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.100 hours/ns, 10.250 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    | 97.223     | 97.223     | 97.223     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057592   | 0.057592   | 0.057592   |   0.0 |  0.06
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.24115    | 0.24115    | 0.24115    |   0.0 |  0.25
Other   |            | 0.03865    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327080.0 ave      327080 max      327080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327080
Ave neighs/atom = 81.770000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.817788926889, Press = 3.15497485480406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22758.134   -22758.134    -22922.44    -22922.44    317.86057    317.86057    60657.048    60657.048    430.16082    430.16082 
   15000   -22753.448   -22753.448   -22914.993   -22914.993    312.52107    312.52107    60685.747    60685.747    152.21817    152.21817 
Loop time of 96.4233 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.784 hours/ns, 10.371 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.029     | 96.029     | 96.029     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062995   | 0.062995   | 0.062995   |   0.0 |  0.07
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.31079    | 0.31079    | 0.31079    |   0.0 |  0.32
Other   |            | 0.021      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327120.0 ave      327120 max      327120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327120
Ave neighs/atom = 81.780000
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 = 312.88687665228, Press = 2.49620898497488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22753.448   -22753.448   -22914.993   -22914.993    312.52107    312.52107    60685.747    60685.747    152.21817    152.21817 
   16000   -22756.939   -22756.939   -22916.867   -22916.867    309.39214    309.39214    60665.752    60665.752    743.68941    743.68941 
Loop time of 89.4603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.966 ns/day, 24.850 hours/ns, 11.178 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.072     | 89.072     | 89.072     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077686   | 0.077686   | 0.077686   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.29205    | 0.29205    | 0.29205    |   0.0 |  0.33
Other   |            | 0.01857    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326982.0 ave      326982 max      326982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326982
Ave neighs/atom = 81.745500
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 = 313.046625161532, Press = 2.6683889323119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22756.939   -22756.939   -22916.867   -22916.867    309.39214    309.39214    60665.752    60665.752    743.68941    743.68941 
   17000   -22760.329   -22760.329   -22919.642   -22919.642    308.20097    308.20097    60647.805    60647.805    1156.9555    1156.9555 
Loop time of 87.6566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.986 ns/day, 24.349 hours/ns, 11.408 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.234     | 87.234     | 87.234     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077845   | 0.077845   | 0.077845   |   0.0 |  0.09
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.32613    | 0.32613    | 0.32613    |   0.0 |  0.37
Other   |            | 0.01872    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326918.0 ave      326918 max      326918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326918
Ave neighs/atom = 81.729500
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 = 312.931847583867, Press = 4.3377187091271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22760.329   -22760.329   -22919.642   -22919.642    308.20097    308.20097    60647.805    60647.805    1156.9555    1156.9555 
   18000   -22755.916   -22755.916   -22916.856   -22916.856    311.34961    311.34961    60651.239    60651.239     1438.067     1438.067 
Loop time of 85.6182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.783 hours/ns, 11.680 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.249     | 85.249     | 85.249     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057839   | 0.057839   | 0.057839   |   0.0 |  0.07
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27243    | 0.27243    | 0.27243    |   0.0 |  0.32
Other   |            | 0.03887    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327032.0 ave      327032 max      327032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327032
Ave neighs/atom = 81.758000
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 = 312.924268016079, Press = 0.989333500384213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22755.916   -22755.916   -22916.856   -22916.856    311.34961    311.34961    60651.239    60651.239     1438.067     1438.067 
   19000   -22757.502   -22757.502   -22919.683   -22919.683    313.75009    313.75009    60748.945    60748.945   -3426.3358   -3426.3358 
Loop time of 83.8808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.300 hours/ns, 11.922 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.564     | 83.564     | 83.564     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077292   | 0.077292   | 0.077292   |   0.0 |  0.09
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.22125    | 0.22125    | 0.22125    |   0.0 |  0.26
Other   |            | 0.01853    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327118.0 ave      327118 max      327118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327118
Ave neighs/atom = 81.779500
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 = 312.968846517636, Press = 2.76413843198974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22757.502   -22757.502   -22919.683   -22919.683    313.75009    313.75009    60748.945    60748.945   -3426.3358   -3426.3358 
   20000   -22758.157   -22758.157   -22919.959   -22919.959    313.01743    313.01743    60638.943    60638.943    1714.8072    1714.8072 
Loop time of 87.7806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.984 ns/day, 24.384 hours/ns, 11.392 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.408     | 87.408     | 87.408     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088078   | 0.088078   | 0.088078   |   0.0 |  0.10
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.26287    | 0.26287    | 0.26287    |   0.0 |  0.30
Other   |            | 0.02143    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326648.0 ave      326648 max      326648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326648
Ave neighs/atom = 81.662000
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 = 312.900699242856, Press = 1.64470260478996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22758.157   -22758.157   -22919.959   -22919.959    313.01743    313.01743    60638.943    60638.943    1714.8072    1714.8072 
   21000   -22758.956   -22758.956   -22920.638   -22920.638    312.78482    312.78482    60640.477    60640.477    1447.2699    1447.2699 
Loop time of 86.2625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.962 hours/ns, 11.593 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.963     | 85.963     | 85.963     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03744    | 0.03744    | 0.03744    |   0.0 |  0.04
Output  | 0.0002794  | 0.0002794  | 0.0002794  |   0.0 |  0.00
Modify  | 0.24297    | 0.24297    | 0.24297    |   0.0 |  0.28
Other   |            | 0.0188     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327188.0 ave      327188 max      327188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327188
Ave neighs/atom = 81.797000
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 = 313.00684565555, Press = 2.87211526804544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22758.956   -22758.956   -22920.638   -22920.638    312.78482    312.78482    60640.477    60640.477    1447.2699    1447.2699 
   22000    -22753.19    -22753.19   -22916.546   -22916.546     316.0231     316.0231    60631.489    60631.489    2517.9383    2517.9383 
Loop time of 89.1184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.755 hours/ns, 11.221 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.759     | 88.759     | 88.759     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078098   | 0.078098   | 0.078098   |   0.0 |  0.09
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24258    | 0.24258    | 0.24258    |   0.0 |  0.27
Other   |            | 0.03874    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327146.0 ave      327146 max      327146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327146
Ave neighs/atom = 81.786500
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 = 313.067378481754, Press = 2.89634978421673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22753.19    -22753.19   -22916.546   -22916.546     316.0231     316.0231    60631.489    60631.489    2517.9383    2517.9383 
   23000   -22757.758   -22757.758   -22918.989   -22918.989     311.9115     311.9115    60691.518    60691.518   -670.17418   -670.17418 
Loop time of 74.1687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.602 hours/ns, 13.483 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.886     | 73.886     | 73.886     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057515   | 0.057515   | 0.057515   |   0.0 |  0.08
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.20254    | 0.20254    | 0.20254    |   0.0 |  0.27
Other   |            | 0.02246    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327184.0 ave      327184 max      327184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327184
Ave neighs/atom = 81.796000
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 = 313.077605037019, Press = 1.04671958611627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22757.758   -22757.758   -22918.989   -22918.989     311.9115     311.9115    60691.518    60691.518   -670.17418   -670.17418 
   24000   -22757.849   -22757.849   -22919.112   -22919.112    311.97473    311.97473    60715.303    60715.303   -1892.8649   -1892.8649 
Loop time of 76.4123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.226 hours/ns, 13.087 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.046     | 76.046     | 76.046     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057596   | 0.057596   | 0.057596   |   0.0 |  0.08
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.28941    | 0.28941    | 0.28941    |   0.0 |  0.38
Other   |            | 0.01875    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326944.0 ave      326944 max      326944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326944
Ave neighs/atom = 81.736000
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 = 313.099494208974, Press = 0.601781397503993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22757.849   -22757.849   -22919.112   -22919.112    311.97473    311.97473    60715.303    60715.303   -1892.8649   -1892.8649 
   25000   -22755.916   -22755.916   -22916.208   -22916.208    310.09581    310.09581    60635.186    60635.186    2283.9036    2283.9036 
Loop time of 68.9386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.150 hours/ns, 14.506 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.571     | 68.571     | 68.571     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037482   | 0.037482   | 0.037482   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.29184    | 0.29184    | 0.29184    |   0.0 |  0.42
Other   |            | 0.0386     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326700.0 ave      326700 max      326700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326700
Ave neighs/atom = 81.675000
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 = 313.04168112011, Press = 2.20114389141412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22755.916   -22755.916   -22916.208   -22916.208    310.09581    310.09581    60635.186    60635.186    2283.9036    2283.9036 
   26000   -22760.247   -22760.247   -22921.481   -22921.481    311.91639    311.91639    60686.827    60686.827    -738.5601    -738.5601 
Loop time of 70.2397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.230 ns/day, 19.511 hours/ns, 14.237 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.912     | 69.912     | 69.912     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038492   | 0.038492   | 0.038492   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.27047    | 0.27047    | 0.27047    |   0.0 |  0.39
Other   |            | 0.01867    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327090.0 ave      327090 max      327090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327090
Ave neighs/atom = 81.772500
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 = 313.017222205181, Press = -0.589830751952841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22760.247   -22760.247   -22921.481   -22921.481    311.91639    311.91639    60686.827    60686.827    -738.5601    -738.5601 
   27000   -22754.282   -22754.282   -22919.544   -22919.544     319.7108     319.7108    60675.943    60675.943    18.500846    18.500846 
Loop time of 67.3196 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.700 hours/ns, 14.855 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.993     | 66.993     | 66.993     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057263   | 0.057263   | 0.057263   |   0.0 |  0.09
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.25098    | 0.25098    | 0.25098    |   0.0 |  0.37
Other   |            | 0.01848    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326876.0 ave      326876 max      326876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326876
Ave neighs/atom = 81.719000
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 = 312.98411337552, Press = 2.77552066546133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22754.282   -22754.282   -22919.544   -22919.544     319.7108     319.7108    60675.943    60675.943    18.500846    18.500846 
   28000   -22757.099   -22757.099   -22918.188   -22918.188    311.63836    311.63836    60680.131    60680.131   -185.40101   -185.40101 
Loop time of 66.4184 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.301 ns/day, 18.450 hours/ns, 15.056 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.121     | 66.121     | 66.121     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037522   | 0.037522   | 0.037522   |   0.0 |  0.06
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.24167    | 0.24167    | 0.24167    |   0.0 |  0.36
Other   |            | 0.01862    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327030.0 ave      327030 max      327030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327030
Ave neighs/atom = 81.757500
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 = 312.89907054199, Press = 1.21245994226411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22757.099   -22757.099   -22918.188   -22918.188    311.63836    311.63836    60680.131    60680.131   -185.40101   -185.40101 
   29000    -22752.43    -22752.43   -22914.641   -22914.641    313.80775    313.80775    60666.696    60666.696    985.89191    985.89191 
Loop time of 67.4756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.217     | 67.217     | 67.217     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037428   | 0.037428   | 0.037428   |   0.0 |  0.06
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.20274    | 0.20274    | 0.20274    |   0.0 |  0.30
Other   |            | 0.01885    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327040.0 ave      327040 max      327040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327040
Ave neighs/atom = 81.760000
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 = 312.916474635998, Press = 0.508178733324092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -22752.43    -22752.43   -22914.641   -22914.641    313.80775    313.80775    60666.696    60666.696    985.89191    985.89191 
   30000   -22759.551   -22759.551   -22918.843   -22918.843     308.1615     308.1615    60631.505    60631.505    1999.4604    1999.4604 
Loop time of 67.4123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.282 ns/day, 18.726 hours/ns, 14.834 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.133     | 67.133     | 67.133     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038938   | 0.038938   | 0.038938   |   0.0 |  0.06
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.22219    | 0.22219    | 0.22219    |   0.0 |  0.33
Other   |            | 0.01857    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326958.0 ave      326958 max      326958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326958
Ave neighs/atom = 81.739500
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 = 312.99802747046, Press = 2.22358313088227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22759.551   -22759.551   -22918.843   -22918.843     308.1615     308.1615    60631.505    60631.505    1999.4604    1999.4604 
   31000   -22754.274   -22754.274   -22917.779   -22917.779    316.31111    316.31111    60688.782    60688.782   -416.02403   -416.02403 
Loop time of 67.4885 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.747 hours/ns, 14.817 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.188     | 67.188     | 67.188     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037541   | 0.037541   | 0.037541   |   0.0 |  0.06
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.22428    | 0.22428    | 0.22428    |   0.0 |  0.33
Other   |            | 0.03867    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      327164.0 ave      327164 max      327164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327164
Ave neighs/atom = 81.791000
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 = 312.966879030153, Press = 0.890991209156346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22754.274   -22754.274   -22917.779   -22917.779    316.31111    316.31111    60688.782    60688.782   -416.02403   -416.02403 
   32000   -22759.366   -22759.366   -22923.065   -22923.065    316.68699    316.68699    60676.849    60676.849   -530.63695   -530.63695 
Loop time of 67.7438 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.275 ns/day, 18.818 hours/ns, 14.762 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.408     | 67.408     | 67.408     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070772   | 0.070772   | 0.070772   |   0.0 |  0.10
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.246      | 0.246      | 0.246      |   0.0 |  0.36
Other   |            | 0.01897    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326866.0 ave      326866 max      326866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326866
Ave neighs/atom = 81.716500
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 = 313.016692790481, Press = 1.85680025810069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22759.366   -22759.366   -22923.065   -22923.065    316.68699    316.68699    60676.849    60676.849   -530.63695   -530.63695 
   33000   -22756.354   -22756.354   -22919.807   -22919.807    316.20999    316.20999    60657.292    60657.292    851.78733    851.78733 
Loop time of 67.6512 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.792 hours/ns, 14.782 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.303     | 67.303     | 67.303     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037735   | 0.037735   | 0.037735   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.27173    | 0.27173    | 0.27173    |   0.0 |  0.40
Other   |            | 0.0385     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      326890.0 ave      326890 max      326890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326890
Ave neighs/atom = 81.722500
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
60675.7778217147

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0