# 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 3.917371571063995*${_u_distance}
variable latticeconst_converted equal 3.917371571063995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737157106399
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_PtCo__MO_545073984441_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 60115.200756225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.200756225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.200756225 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    60115.201    60115.201    2876.0657    2876.0657 
    1000   -22748.002   -22748.002   -22919.059   -22919.059    330.92187    330.92187    60739.134    60739.134   -2735.3144   -2735.3144 
Loop time of 51.3183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.684 ns/day, 14.255 hours/ns, 19.486 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.046     | 51.046     | 51.046     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037827   | 0.037827   | 0.037827   |   0.0 |  0.07
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.21653    | 0.21653    | 0.21653    |   0.0 |  0.42
Other   |            | 0.01817    |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 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    330.92187    330.92187    60739.134    60739.134   -2735.3144   -2735.3144 
    2000    -22756.51    -22756.51   -22923.269   -22923.269    322.60775    322.60775     60686.67     60686.67   -1067.3126   -1067.3126 
Loop time of 50.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.697 ns/day, 14.141 hours/ns, 19.644 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.671     | 50.671     | 50.671     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037678   | 0.037678   | 0.037678   |   0.0 |  0.07
Output  | 4.04e-05   | 4.04e-05   | 4.04e-05   |   0.0 |  0.00
Modify  | 0.17969    | 0.17969    | 0.17969    |   0.0 |  0.35
Other   |            | 0.01824    |            |       |  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:      311938.0 ave      311938 max      311938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311938
Ave neighs/atom = 77.984500
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) = 4.613 | 4.613 | 4.613 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   -1067.3126   -1067.3126 
    3000   -22758.464   -22758.464   -22923.823   -22923.823    319.89695    319.89695    60691.549    60691.549   -1433.6629   -1433.6629 
Loop time of 50.9419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.696 ns/day, 14.151 hours/ns, 19.630 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.705     | 50.705     | 50.705     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038172   | 0.038172   | 0.038172   |   0.0 |  0.07
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.17999    | 0.17999    | 0.17999    |   0.0 |  0.35
Other   |            | 0.01834    |            |       |  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:      311970.0 ave      311970 max      311970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311970
Ave neighs/atom = 77.992500
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) = 4.613 | 4.613 | 4.613 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   -1433.6629   -1433.6629 
    4000   -22753.324   -22753.324   -22920.512   -22920.512    323.43652    323.43652    60628.318    60628.318    2311.0212    2311.0212 
Loop time of 52.3836 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.649 ns/day, 14.551 hours/ns, 19.090 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.083     | 52.083     | 52.083     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058274   | 0.058274   | 0.058274   |   0.0 |  0.11
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.20322    | 0.20322    | 0.20322    |   0.0 |  0.39
Other   |            | 0.03868    |            |       |  0.07

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:      311954.0 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.988500
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) = 4.613 | 4.613 | 4.613 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    2311.0212    2311.0212 
    5000   -22758.552   -22758.552   -22917.089   -22917.089    306.70073    306.70073    60714.536    60714.536   -1675.9861   -1675.9861 
Loop time of 50.9842 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.695 ns/day, 14.162 hours/ns, 19.614 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.72      | 50.72      | 50.72      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038067   | 0.038067   | 0.038067   |   0.0 |  0.07
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.20791    | 0.20791    | 0.20791    |   0.0 |  0.41
Other   |            | 0.01843    |            |       |  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:      311968.0 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992000
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 = 316.11330578817, Press = 504.948448315807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    2344.1858    2344.1858 
Loop time of 51.0098 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.694 ns/day, 14.169 hours/ns, 19.604 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.732     | 50.732     | 50.732     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037622   | 0.037622   | 0.037622   |   0.0 |  0.07
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.22202    | 0.22202    | 0.22202    |   0.0 |  0.44
Other   |            | 0.01835    |            |       |  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:      311930.0 ave      311930 max      311930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311930
Ave neighs/atom = 77.982500
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 = 313.585576361304, Press = 42.2740505625988
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    2344.1858    2344.1858 
    7000   -22754.957   -22754.957    -22917.17    -22917.17     313.8125     313.8125    60693.822    60693.822   -615.57647   -615.57647 
Loop time of 52.754 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.638 ns/day, 14.654 hours/ns, 18.956 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    | 52.474     | 52.474     | 52.474     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057851   | 0.057851   | 0.057851   |   0.0 |  0.11
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.18408    | 0.18408    | 0.18408    |   0.0 |  0.35
Other   |            | 0.0384     |            |       |  0.07

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:      311958.0 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.989500
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 = 312.98710590259, Press = 10.0552510302408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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   -615.57647   -615.57647 
    8000   -22757.677   -22757.677   -22919.102   -22919.102    312.28789    312.28789    60670.182    60670.182    333.63706    333.63706 
Loop time of 54.1931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.594 ns/day, 15.054 hours/ns, 18.453 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.973     | 53.973     | 53.973     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037738   | 0.037738   | 0.037738   |   0.0 |  0.07
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.16399    | 0.16399    | 0.16399    |   0.0 |  0.30
Other   |            | 0.01846    |            |       |  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:      311908.0 ave      311908 max      311908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311908
Ave neighs/atom = 77.977000
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 = 313.311443685434, Press = 9.16111654048064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    333.63706    333.63706 
    9000   -22757.264   -22757.264   -22920.489   -22920.489    315.76861    315.76861    60654.296    60654.296    802.70713    802.70713 
Loop time of 53.7323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.608 ns/day, 14.926 hours/ns, 18.611 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.414     | 53.414     | 53.414     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05795    | 0.05795    | 0.05795    |   0.0 |  0.11
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.24205    | 0.24205    | 0.24205    |   0.0 |  0.45
Other   |            | 0.01835    |            |       |  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:      311968.0 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992000
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 = 313.150126664386, Press = 13.7274084009316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    315.76861    315.76861    60654.296    60654.296    802.70713    802.70713 
   10000   -22760.123   -22760.123   -22919.311   -22919.311    307.96035    307.96035     60659.84     60659.84    654.19953    654.19953 
Loop time of 54.0739 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.021 hours/ns, 18.493 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.773     | 53.773     | 53.773     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038135   | 0.038135   | 0.038135   |   0.0 |  0.07
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24421    | 0.24421    | 0.24421    |   0.0 |  0.45
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:      311942.0 ave      311942 max      311942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311942
Ave neighs/atom = 77.985500
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 = 313.074919233606, Press = 0.317876374814066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    307.96035    307.96035     60659.84     60659.84    654.19953    654.19953 
   11000   -22761.686   -22761.686   -22921.095   -22921.095    308.38699    308.38699    60709.435    60709.435   -1823.4414   -1823.4414 
Loop time of 55.0521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.292 hours/ns, 18.165 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.773     | 54.773     | 54.773     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037844   | 0.037844   | 0.037844   |   0.0 |  0.07
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.2231     | 0.2231     | 0.2231     |   0.0 |  0.41
Other   |            | 0.01853    |            |       |  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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.730091637322, Press = 2.3322551658709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22761.686   -22761.686   -22921.095   -22921.095    308.38699    308.38699    60709.435    60709.435   -1823.4414   -1823.4414 
   12000   -22756.204   -22756.204   -22918.314   -22918.314    313.61414    313.61414    60680.399    60680.399   -42.146906   -42.146906 
Loop time of 49.5457 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.307     | 49.307     | 49.307     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037681   | 0.037681   | 0.037681   |   0.0 |  0.08
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18243    | 0.18243    | 0.18243    |   0.0 |  0.37
Other   |            | 0.01812    |            |       |  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:      311948.0 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987000
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 = 312.686369171836, Press = 5.81898115185317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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   -22918.314   -22918.314    313.61414    313.61414    60680.399    60680.399   -42.146906   -42.146906 
   13000   -22755.554   -22755.554   -22920.522   -22920.522    319.14146    319.14146    60682.739    60682.739   -423.84341   -423.84341 
Loop time of 50.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.709 ns/day, 14.046 hours/ns, 19.776 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    | 50.289     | 50.289     | 50.289     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077891   | 0.077891   | 0.077891   |   0.0 |  0.15
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.18173    | 0.18173    | 0.18173    |   0.0 |  0.36
Other   |            | 0.01834    |            |       |  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:      311942.0 ave      311942 max      311942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311942
Ave neighs/atom = 77.985500
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 = 312.543818595608, Press = 7.32229739522668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22755.554   -22755.554   -22920.522   -22920.522    319.14146    319.14146    60682.739    60682.739   -423.84341   -423.84341 
   14000   -22758.121   -22758.121   -22922.429   -22922.429    317.86664    317.86664    60657.097    60657.097    429.36087    429.36087 
Loop time of 51.8833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.665 ns/day, 14.412 hours/ns, 19.274 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.57      | 51.57      | 51.57      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06844    | 0.06844    | 0.06844    |   0.0 |  0.13
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.2216     | 0.2216     | 0.2216     |   0.0 |  0.43
Other   |            | 0.02289    |            |       |  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:      311954.0 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.988500
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 = 312.818138369077, Press = 3.153349736372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22758.121   -22758.121   -22922.429   -22922.429    317.86664    317.86664    60657.097    60657.097    429.36087    429.36087 
   15000   -22753.461   -22753.461   -22915.001   -22915.001    312.51115    312.51115     60685.74     60685.74    151.29489    151.29489 
Loop time of 50.4983 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.711 ns/day, 14.027 hours/ns, 19.803 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.212     | 50.212     | 50.212     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038163   | 0.038163   | 0.038163   |   0.0 |  0.08
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.22943    | 0.22943    | 0.22943    |   0.0 |  0.45
Other   |            | 0.01917    |            |       |  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:      311972.0 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993000
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 = 312.887128343437, Press = 2.49739365927787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22753.461   -22753.461   -22915.001   -22915.001    312.51115    312.51115     60685.74     60685.74    151.29489    151.29489 
   16000   -22756.839   -22756.839   -22916.813   -22916.813    309.47983    309.47983    60665.605    60665.605    758.71878    758.71878 
Loop time of 48.2824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.789 ns/day, 13.412 hours/ns, 20.711 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.964     | 47.964     | 47.964     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037942   | 0.037942   | 0.037942   |   0.0 |  0.08
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26205    | 0.26205    | 0.26205    |   0.0 |  0.54
Other   |            | 0.01852    |            |       |  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:      311966.0 ave      311966 max      311966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311966
Ave neighs/atom = 77.991500
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 = 313.045730071506, Press = 2.69148464085228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22756.839   -22756.839   -22916.813   -22916.813    309.47983    309.47983    60665.605    60665.605    758.71878    758.71878 
   17000   -22760.212   -22760.212    -22919.58    -22919.58    308.30753    308.30753    60648.111    60648.111    1152.5014    1152.5014 
Loop time of 48.3279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.788 ns/day, 13.424 hours/ns, 20.692 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.093     | 48.093     | 48.093     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047479   | 0.047479   | 0.047479   |   0.0 |  0.10
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.16815    | 0.16815    | 0.16815    |   0.0 |  0.35
Other   |            | 0.01879    |            |       |  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:      311952.0 ave      311952 max      311952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311952
Ave neighs/atom = 77.988000
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 = 312.927979868397, Press = 4.33471688477092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22760.212   -22760.212    -22919.58    -22919.58    308.30753    308.30753    60648.111    60648.111    1152.5014    1152.5014 
   18000   -22756.336   -22756.336    -22917.07    -22917.07    310.95065    310.95065    60650.273    60650.273    1450.4466    1450.4466 
Loop time of 47.8119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.807 ns/day, 13.281 hours/ns, 20.915 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.54      | 47.54      | 47.54      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058019   | 0.058019   | 0.058019   |   0.0 |  0.12
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.19572    | 0.19572    | 0.19572    |   0.0 |  0.41
Other   |            | 0.01827    |            |       |  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:      311964.0 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991000
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 = 312.918891513352, Press = 0.995081636045903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22756.336   -22756.336    -22917.07    -22917.07    310.95065    310.95065    60650.273    60650.273    1450.4466    1450.4466 
   19000   -22758.597   -22758.597   -22920.209   -22920.209    312.64907    312.64907    60747.275    60747.275   -3430.9515   -3430.9515 
Loop time of 43.9299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.203 hours/ns, 22.764 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.691     | 43.691     | 43.691     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057825   | 0.057825   | 0.057825   |   0.0 |  0.13
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.16244    | 0.16244    | 0.16244    |   0.0 |  0.37
Other   |            | 0.01842    |            |       |  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:      311978.0 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.994500
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 = 312.950141399765, Press = 2.74130263279405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22758.597   -22758.597   -22920.209   -22920.209    312.64907    312.64907    60747.275    60747.275   -3430.9515   -3430.9515 
   20000   -22765.301   -22765.301   -22923.638   -22923.638    306.31328    306.31328    60626.271    60626.271    1745.7404    1745.7404 
Loop time of 43.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.984 ns/day, 12.096 hours/ns, 22.965 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.306     | 43.306     | 43.306     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037566   | 0.037566   | 0.037566   |   0.0 |  0.09
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.18252    | 0.18252    | 0.18252    |   0.0 |  0.42
Other   |            | 0.01832    |            |       |  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:      311936.0 ave      311936 max      311936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311936
Ave neighs/atom = 77.984000
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 = 312.782116783746, Press = 1.7577981081738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22765.301   -22765.301   -22923.638   -22923.638    306.31328    306.31328    60626.271    60626.271    1745.7404    1745.7404 
   21000   -22756.405   -22756.405   -22919.553   -22919.553    315.62004    315.62004    60634.617    60634.617    1890.4029    1890.4029 
Loop time of 44.3986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.946 ns/day, 12.333 hours/ns, 22.523 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.136     | 44.136     | 44.136     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058202   | 0.058202   | 0.058202   |   0.0 |  0.13
Output  | 6.54e-05   | 6.54e-05   | 6.54e-05   |   0.0 |  0.00
Modify  | 0.18597    | 0.18597    | 0.18597    |   0.0 |  0.42
Other   |            | 0.01829    |            |       |  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:      311964.0 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991000
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 = 312.763812264018, Press = 3.25666142681959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22756.405   -22756.405   -22919.553   -22919.553    315.62004    315.62004    60634.617    60634.617    1890.4029    1890.4029 
   22000   -22756.523   -22756.523   -22918.277   -22918.277    312.92351    312.92351    60630.192    60630.192       2317.4       2317.4 
Loop time of 44.0474 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.235 hours/ns, 22.703 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.828     | 43.828     | 43.828     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037597   | 0.037597   | 0.037597   |   0.0 |  0.09
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.16203    | 0.16203    | 0.16203    |   0.0 |  0.37
Other   |            | 0.0195     |            |       |  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:      311962.0 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.990500
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 = 312.729313453328, Press = 2.54927803992896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22756.523   -22756.523   -22918.277   -22918.277    312.92351    312.92351    60630.192    60630.192       2317.4       2317.4 
   23000   -22756.209   -22756.209   -22918.126   -22918.126    313.24005    313.24005    60694.391    60694.391   -670.60639   -670.60639 
Loop time of 43.5745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.357     | 43.357     | 43.357     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037354   | 0.037354   | 0.037354   |   0.0 |  0.09
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16219    | 0.16219    | 0.16219    |   0.0 |  0.37
Other   |            | 0.01836    |            |       |  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:      311962.0 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.990500
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 = 312.687285929174, Press = 1.34124575699154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22756.209   -22756.209   -22918.126   -22918.126    313.24005    313.24005    60694.391    60694.391   -670.60639   -670.60639 
   24000   -22757.582   -22757.582   -22919.433   -22919.433    313.11157    313.11157    60711.636    60711.636   -1750.5979   -1750.5979 
Loop time of 44.9954 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.920 ns/day, 12.499 hours/ns, 22.224 timesteps/s
91.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.736     | 44.736     | 44.736     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037808   | 0.037808   | 0.037808   |   0.0 |  0.08
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.20293    | 0.20293    | 0.20293    |   0.0 |  0.45
Other   |            | 0.01845    |            |       |  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:      311948.0 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987000
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 = 312.701480039568, Press = 0.561756793930356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22757.582   -22757.582   -22919.433   -22919.433    313.11157    313.11157    60711.636    60711.636   -1750.5979   -1750.5979 
   25000     -22756.6     -22756.6   -22917.087   -22917.087    310.47303    310.47303    60632.861    60632.861    2284.3873    2284.3873 
Loop time of 42.9121 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.013 ns/day, 11.920 hours/ns, 23.303 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.694     | 42.694     | 42.694     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037602   | 0.037602   | 0.037602   |   0.0 |  0.09
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.16173    | 0.16173    | 0.16173    |   0.0 |  0.38
Other   |            | 0.01831    |            |       |  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:      311948.0 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987000
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 = 312.818798404011, Press = 2.18651443708327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000     -22756.6     -22756.6   -22917.087   -22917.087    310.47303    310.47303    60632.861    60632.861    2284.3873    2284.3873 
   26000   -22755.174   -22755.174   -22919.036   -22919.036    317.00289    317.00289    60691.859    60691.859   -588.00014   -588.00014 
Loop time of 44.5642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.939 ns/day, 12.379 hours/ns, 22.440 timesteps/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.338     | 44.338     | 44.338     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037854   | 0.037854   | 0.037854   |   0.0 |  0.08
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.17025    | 0.17025    | 0.17025    |   0.0 |  0.38
Other   |            | 0.0183     |            |       |  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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.858004214896, Press = -0.594330227200568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22755.174   -22755.174   -22919.036   -22919.036    317.00289    317.00289    60691.859    60691.859   -588.00014   -588.00014 
   27000   -22758.118   -22758.118   -22921.765   -22921.765    316.58648    316.58648    60671.749    60671.749   -113.59679   -113.59679 
Loop time of 45.3877 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.904 ns/day, 12.608 hours/ns, 22.032 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.109     | 45.109     | 45.109     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057598   | 0.057598   | 0.057598   |   0.0 |  0.13
Output  | 9.64e-05   | 9.64e-05   | 9.64e-05   |   0.0 |  0.00
Modify  | 0.20277    | 0.20277    | 0.20277    |   0.0 |  0.45
Other   |            | 0.01825    |            |       |  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:      311960.0 ave      311960 max      311960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311960
Ave neighs/atom = 77.990000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.903598930057, Press = 2.78627604679801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22758.118   -22758.118   -22921.765   -22921.765    316.58648    316.58648    60671.749    60671.749   -113.59679   -113.59679 
   28000   -22751.307   -22751.307   -22915.279   -22915.279    317.21342    317.21342    60685.381    60685.381     25.86588     25.86588 
Loop time of 42.8954 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.014 ns/day, 11.915 hours/ns, 23.313 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.677     | 42.677     | 42.677     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037713   | 0.037713   | 0.037713   |   0.0 |  0.09
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.16193    | 0.16193    | 0.16193    |   0.0 |  0.38
Other   |            | 0.01832    |            |       |  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:      311962.0 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.990500
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 = 312.940606850002, Press = 1.46984902936456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22751.307   -22751.307   -22915.279   -22915.279    317.21342    317.21342    60685.381    60685.381     25.86588     25.86588 
   29000   -22757.986   -22757.986   -22917.373   -22917.373    308.34567    308.34567    60666.857    60666.857    551.00193    551.00193 
Loop time of 42.9098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.014 ns/day, 11.919 hours/ns, 23.305 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.692     | 42.692     | 42.692     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037684   | 0.037684   | 0.037684   |   0.0 |  0.09
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.1615     | 0.1615     | 0.1615     |   0.0 |  0.38
Other   |            | 0.01813    |            |       |  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:      311958.0 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.989500
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 = 313.027080593514, Press = -0.362096968677224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22757.986   -22757.986   -22917.373   -22917.373    308.34567    308.34567    60666.857    60666.857    551.00193    551.00193 
   30000   -22754.997   -22754.997   -22916.407   -22916.407    312.25813    312.25813     60644.36     60644.36    1753.0236    1753.0236 
Loop time of 42.6826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.024 ns/day, 11.856 hours/ns, 23.429 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.465     | 42.465     | 42.465     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037625   | 0.037625   | 0.037625   |   0.0 |  0.09
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.16182    | 0.16182    | 0.16182    |   0.0 |  0.38
Other   |            | 0.01839    |            |       |  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:      311944.0 ave      311944 max      311944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311944
Ave neighs/atom = 77.986000
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 = 313.037662516149, Press = 3.06864308083408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22754.997   -22754.997   -22916.407   -22916.407    312.25813    312.25813     60644.36     60644.36    1753.0236    1753.0236 
   31000   -22761.267   -22761.267   -22921.668   -22921.668    310.30656    310.30656    60660.342    60660.342    332.91293    332.91293 
Loop time of 40.7912 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.118 ns/day, 11.331 hours/ns, 24.515 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.576     | 40.576     | 40.576     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037066   | 0.037066   | 0.037066   |   0.0 |  0.09
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.15982    | 0.15982    | 0.15982    |   0.0 |  0.39
Other   |            | 0.01788    |            |       |  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:      311926.0 ave      311926 max      311926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311926
Ave neighs/atom = 77.981500
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 = 313.009491485491, Press = 0.589934901246985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22761.267   -22761.267   -22921.668   -22921.668    310.30656    310.30656    60660.342    60660.342    332.91293    332.91293 
   32000   -22756.906   -22756.906    -22921.97    -22921.97    319.32719    319.32719    60701.848    60701.848   -1508.7872   -1508.7872 
Loop time of 41.1835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.440 hours/ns, 24.282 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.967     | 40.967     | 40.967     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037112   | 0.037112   | 0.037112   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16106    | 0.16106    | 0.16106    |   0.0 |  0.39
Other   |            | 0.018      |            |       |  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:      311962.0 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.990500
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 = 312.937037939736, Press = 1.52533022074287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22756.906   -22756.906    -22921.97    -22921.97    319.32719    319.32719    60701.848    60701.848   -1508.7872   -1508.7872 
   33000   -22757.852   -22757.852   -22921.072   -22921.072    315.76052    315.76052    60642.231    60642.231    1372.4538    1372.4538 
Loop time of 41.0521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.105 ns/day, 11.403 hours/ns, 24.359 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.835     | 40.835     | 40.835     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03732    | 0.03732    | 0.03732    |   0.0 |  0.09
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.16159    | 0.16159    | 0.16159    |   0.0 |  0.39
Other   |            | 0.01819    |            |       |  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:      311964.0 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991000
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 = 312.975802323476, Press = 0.353701987704284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22757.852   -22757.852   -22921.072   -22921.072    315.76052    315.76052    60642.231    60642.231    1372.4538    1372.4538 
   34000   -22753.764   -22753.764   -22916.598   -22916.598    315.01301    315.01301    60730.315    60730.315   -2170.3512   -2170.3512 
Loop time of 41.6056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.557 hours/ns, 24.035 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.387     | 41.387     | 41.387     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037743   | 0.037743   | 0.037743   |   0.0 |  0.09
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16277    | 0.16277    | 0.16277    |   0.0 |  0.39
Other   |            | 0.01832    |            |       |  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:      311946.0 ave      311946 max      311946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311946
Ave neighs/atom = 77.986500
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 = 313.010865022367, Press = 2.05751339425671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22753.764   -22753.764   -22916.598   -22916.598    315.01301    315.01301    60730.315    60730.315   -2170.3512   -2170.3512 
   35000   -22753.666   -22753.666   -22918.425   -22918.425    318.73756    318.73756    60649.325    60649.325     1499.176     1499.176 
Loop time of 40.7011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.123 ns/day, 11.306 hours/ns, 24.569 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.486     | 40.486     | 40.486     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037001   | 0.037001   | 0.037001   |   0.0 |  0.09
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.16019    | 0.16019    | 0.16019    |   0.0 |  0.39
Other   |            | 0.01811    |            |       |  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:      311948.0 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987000
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 = 313.038405397787, Press = 2.31100228263266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22753.666   -22753.666   -22918.425   -22918.425    318.73756    318.73756    60649.325    60649.325     1499.176     1499.176 
   36000   -22756.755   -22756.755   -22916.888   -22916.888    309.78829    309.78829    60661.481    60661.481    964.35151    964.35151 
Loop time of 41.3609 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.089 ns/day, 11.489 hours/ns, 24.177 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.141     | 41.141     | 41.141     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037654   | 0.037654   | 0.037654   |   0.0 |  0.09
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.1643     | 0.1643     | 0.1643     |   0.0 |  0.40
Other   |            | 0.01824    |            |       |  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:      311954.0 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.988500
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
60675.6998563904

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0