# 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 3.613315671682358*${_u_distance}
variable latticeconst_converted equal 3.613315671682358*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331567168236
Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157
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 (36.133157 36.133157 36.133157)
  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_PtCu__MO_070797404269_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 47175.6305927869    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6305927869*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6305927869 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 12 12 12
  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) = 4.610 | 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   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47175.631    47175.631    2962.7618    2962.7618 
    1000    -13886.67    -13886.67   -14023.423   -14023.423    264.55807    264.55807    47819.463    47819.463   -1239.2999   -1239.2999 
Loop time of 76.1232 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.145 hours/ns, 13.137 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.78      | 75.78      | 75.78      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037797   | 0.037797   | 0.037797   |   0.0 |  0.05
Output  | 5.19e-05   | 5.19e-05   | 5.19e-05   |   0.0 |  0.00
Modify  | 0.2861     | 0.2861     | 0.2861     |   0.0 |  0.38
Other   |            | 0.01877    |            |       |  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:      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    -13886.67    -13886.67   -14023.423   -14023.423    264.55807    264.55807    47819.463    47819.463   -1239.2999   -1239.2999 
    2000   -13903.132   -13903.132   -14025.211   -14025.211    236.16916    236.16916    47771.335    47771.335    346.38157    346.38157 
Loop time of 79.1558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.885     | 78.885     | 78.885     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038551   | 0.038551   | 0.038551   |   0.0 |  0.05
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.21403    | 0.21403    | 0.21403    |   0.0 |  0.27
Other   |            | 0.01848    |            |       |  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:      343734.0 ave      343734 max      343734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343734
Ave neighs/atom = 85.933500
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   -13903.132   -13903.132   -14025.211   -14025.211    236.16916    236.16916    47771.335    47771.335    346.38157    346.38157 
    3000    -13892.71    -13892.71   -14024.962   -14024.962    255.85009    255.85009    47785.675    47785.675    24.803762    24.803762 
Loop time of 82.9914 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.041 ns/day, 23.053 hours/ns, 12.049 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.683     | 82.683     | 82.683     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057831   | 0.057831   | 0.057831   |   0.0 |  0.07
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.23173    | 0.23173    | 0.23173    |   0.0 |  0.28
Other   |            | 0.01886    |            |       |  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:      343778.0 ave      343778 max      343778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343778
Ave neighs/atom = 85.944500
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    -13892.71    -13892.71   -14024.962   -14024.962    255.85009    255.85009    47785.675    47785.675    24.803762    24.803762 
    4000   -13902.792   -13902.792   -14029.623   -14029.623     245.3633     245.3633    47743.481    47743.481     850.8014     850.8014 
Loop time of 80.6594 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.355     | 80.355     | 80.355     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05791    | 0.05791    | 0.05791    |   0.0 |  0.07
Output  | 4.31e-05   | 4.31e-05   | 4.31e-05   |   0.0 |  0.00
Modify  | 0.2282     | 0.2282     | 0.2282     |   0.0 |  0.28
Other   |            | 0.01864    |            |       |  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:      343720.0 ave      343720 max      343720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343720
Ave neighs/atom = 85.930000
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   -13902.792   -13902.792   -14029.623   -14029.623     245.3633     245.3633    47743.481    47743.481     850.8014     850.8014 
    5000   -13892.713   -13892.713    -14025.73    -14025.73    257.32974    257.32974    47809.093    47809.093    -1327.329    -1327.329 
Loop time of 81.9282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.055 ns/day, 22.758 hours/ns, 12.206 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.553     | 81.553     | 81.553     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038433   | 0.038433   | 0.038433   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.31804    | 0.31804    | 0.31804    |   0.0 |  0.39
Other   |            | 0.01882    |            |       |  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:      343856.0 ave      343856 max      343856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343856
Ave neighs/atom = 85.964000
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 = 260.180283176782, Press = -134.084198703605
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   -13892.713   -13892.713    -14025.73    -14025.73    257.32974    257.32974    47809.093    47809.093    -1327.329    -1327.329 
    6000   -13898.674   -13898.674   -14026.964   -14026.964    248.18648    248.18648    47747.994    47747.994    1152.6176    1152.6176 
Loop time of 84.5788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.494 hours/ns, 11.823 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    | 84.201     | 84.201     | 84.201     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10893    | 0.10893    | 0.10893    |   0.0 |  0.13
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.2502     | 0.2502     | 0.2502     |   0.0 |  0.30
Other   |            | 0.01893    |            |       |  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:      343794.0 ave      343794 max      343794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343794
Ave neighs/atom = 85.948500
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 = 253.242808949123, Press = 30.8414806225173
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   -13898.674   -13898.674   -14026.964   -14026.964    248.18648    248.18648    47747.994    47747.994    1152.6176    1152.6176 
    7000   -13895.732   -13895.732   -14028.024   -14028.024     255.9287     255.9287    47781.683    47781.683   -374.22571   -374.22571 
Loop time of 83.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.316 hours/ns, 11.914 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.637     | 83.637     | 83.637     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078037   | 0.078037   | 0.078037   |   0.0 |  0.09
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.18367    | 0.18367    | 0.18367    |   0.0 |  0.22
Other   |            | 0.0382     |            |       |  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:      343854.0 ave      343854 max      343854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343854
Ave neighs/atom = 85.963500
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 = 253.386805432497, Press = 34.1409217807922
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   -13895.732   -13895.732   -14028.024   -14028.024     255.9287     255.9287    47781.683    47781.683   -374.22571   -374.22571 
    8000   -13901.603   -13901.603   -14028.304   -14028.304    245.11194    245.11194    47808.799    47808.799   -1849.4094   -1849.4094 
Loop time of 82.7535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.044 ns/day, 22.987 hours/ns, 12.084 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    | 82.393     | 82.393     | 82.393     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057768   | 0.057768   | 0.057768   |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.28357    | 0.28357    | 0.28357    |   0.0 |  0.34
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:      343812.0 ave      343812 max      343812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343812
Ave neighs/atom = 85.953000
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 = 253.130936239052, Press = 14.030541440227
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   -13901.603   -13901.603   -14028.304   -14028.304    245.11194    245.11194    47808.799    47808.799   -1849.4094   -1849.4094 
    9000    -13895.65    -13895.65   -14028.871   -14028.871    257.72501    257.72501    47750.109    47750.109    843.28418    843.28418 
Loop time of 83.0961 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.040 ns/day, 23.082 hours/ns, 12.034 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.814     | 82.814     | 82.814     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037853   | 0.037853   | 0.037853   |   0.0 |  0.05
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.18556    | 0.18556    | 0.18556    |   0.0 |  0.22
Other   |            | 0.05903    |            |       |  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:      343798.0 ave      343798 max      343798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343798
Ave neighs/atom = 85.949500
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 = 253.037171282539, Press = -0.867224646124719
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    -13895.65    -13895.65   -14028.871   -14028.871    257.72501    257.72501    47750.109    47750.109    843.28418    843.28418 
   10000   -13897.083   -13897.083   -14028.085   -14028.085    253.43161    253.43161    47782.182    47782.182   -480.01577   -480.01577 
Loop time of 79.6315 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.120 hours/ns, 12.558 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.294     | 79.294     | 79.294     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058133   | 0.058133   | 0.058133   |   0.0 |  0.07
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.26139    | 0.26139    | 0.26139    |   0.0 |  0.33
Other   |            | 0.01848    |            |       |  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:      343850.0 ave      343850 max      343850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343850
Ave neighs/atom = 85.962500
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 = 253.131910548808, Press = 6.77699306252735
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   -13897.083   -13897.083   -14028.085   -14028.085    253.43161    253.43161    47782.182    47782.182   -480.01577   -480.01577 
   11000   -13894.985   -13894.985   -14027.231   -14027.231    255.83822    255.83822    47769.078    47769.078    290.53599    290.53599 
Loop time of 75.4375 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.145 ns/day, 20.955 hours/ns, 13.256 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.139     | 75.139     | 75.139     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057498   | 0.057498   | 0.057498   |   0.0 |  0.08
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.20226    | 0.20226    | 0.20226    |   0.0 |  0.27
Other   |            | 0.0385     |            |       |  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:      343810.0 ave      343810 max      343810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343810
Ave neighs/atom = 85.952500
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 = 253.195671522503, Press = 0.830344238396981
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   -13894.985   -13894.985   -14027.231   -14027.231    255.83822    255.83822    47769.078    47769.078    290.53599    290.53599 
   12000   -13900.905   -13900.905   -14030.392   -14030.392    250.50203    250.50203    47796.685    47796.685   -1600.0633   -1600.0633 
Loop time of 78.6519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.848 hours/ns, 12.714 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.35      | 78.35      | 78.35      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057922   | 0.057922   | 0.057922   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.20315    | 0.20315    | 0.20315    |   0.0 |  0.26
Other   |            | 0.04067    |            |       |  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:      343752.0 ave      343752 max      343752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343752
Ave neighs/atom = 85.938000
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 = 253.004426270108, Press = 4.89557999423837
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   -13900.905   -13900.905   -14030.392   -14030.392    250.50203    250.50203    47796.685    47796.685   -1600.0633   -1600.0633 
   13000   -13896.528   -13896.528   -14029.759   -14029.759    257.74462    257.74462    47760.606    47760.606    254.77325    254.77325 
Loop time of 79.0307 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.953 hours/ns, 12.653 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.579     | 78.579     | 78.579     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054594   | 0.054594   | 0.054594   |   0.0 |  0.07
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.35732    | 0.35732    | 0.35732    |   0.0 |  0.45
Other   |            | 0.03989    |            |       |  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:      343800.0 ave      343800 max      343800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343800
Ave neighs/atom = 85.950000
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 = 253.04640745046, Press = 1.61704056667255
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   -13896.528   -13896.528   -14029.759   -14029.759    257.74462    257.74462    47760.606    47760.606    254.77325    254.77325 
   14000   -13893.608   -13893.608   -14024.774   -14024.774    253.75013    253.75013    47761.492    47761.492    1064.6856    1064.6856 
Loop time of 78.7515 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.097 ns/day, 21.875 hours/ns, 12.698 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.465     | 78.465     | 78.465     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057797   | 0.057797   | 0.057797   |   0.0 |  0.07
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.20385    | 0.20385    | 0.20385    |   0.0 |  0.26
Other   |            | 0.02482    |            |       |  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:      343822.0 ave      343822 max      343822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343822
Ave neighs/atom = 85.955500
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 = 253.133195816888, Press = 3.92853361423114
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   -13893.608   -13893.608   -14024.774   -14024.774    253.75013    253.75013    47761.492    47761.492    1064.6856    1064.6856 
   15000   -13898.225   -13898.225   -14027.662   -14027.662    250.40444    250.40444    47751.659    47751.659    1005.5198    1005.5198 
Loop time of 73.1251 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.313 hours/ns, 13.675 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    | 72.781     | 72.781     | 72.781     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057544   | 0.057544   | 0.057544   |   0.0 |  0.08
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.24423    | 0.24423    | 0.24423    |   0.0 |  0.33
Other   |            | 0.04191    |            |       |  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:      343848.0 ave      343848 max      343848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343848
Ave neighs/atom = 85.962000
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 = 253.202575086715, Press = 3.39516057834429
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   -13898.225   -13898.225   -14027.662   -14027.662    250.40444    250.40444    47751.659    47751.659    1005.5198    1005.5198 
   16000   -13897.915   -13897.915   -14028.394   -14028.394    252.42052    252.42052    47805.102    47805.102   -1541.9229   -1541.9229 
Loop time of 74.5257 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.159 ns/day, 20.702 hours/ns, 13.418 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.246     | 74.246     | 74.246     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037778   | 0.037778   | 0.037778   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.22325    | 0.22325    | 0.22325    |   0.0 |  0.30
Other   |            | 0.01856    |            |       |  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:      343846.0 ave      343846 max      343846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343846
Ave neighs/atom = 85.961500
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 = 253.234977719987, Press = -3.01597915579667
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   -13897.915   -13897.915   -14028.394   -14028.394    252.42052    252.42052    47805.102    47805.102   -1541.9229   -1541.9229 
   17000   -13898.012   -13898.012   -14026.932   -14026.932     249.4034     249.4034    47785.255    47785.255     -338.878     -338.878 
Loop time of 74.5231 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.159 ns/day, 20.701 hours/ns, 13.419 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.239     | 74.239     | 74.239     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037753   | 0.037753   | 0.037753   |   0.0 |  0.05
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.22738    | 0.22738    | 0.22738    |   0.0 |  0.31
Other   |            | 0.0189     |            |       |  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:      343732.0 ave      343732 max      343732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343732
Ave neighs/atom = 85.933000
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 = 253.125907380384, Press = 3.27648295877037
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   -13898.012   -13898.012   -14026.932   -14026.932     249.4034     249.4034    47785.255    47785.255     -338.878     -338.878 
   18000   -13894.783   -13894.783   -14024.591   -14024.591    251.12174    251.12174    47814.515    47814.515   -1334.2194   -1334.2194 
Loop time of 76.6673 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.127 ns/day, 21.296 hours/ns, 13.043 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.305     | 76.305     | 76.305     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098513   | 0.098513   | 0.098513   |   0.0 |  0.13
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.24531    | 0.24531    | 0.24531    |   0.0 |  0.32
Other   |            | 0.01886    |            |       |  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:      343770.0 ave      343770 max      343770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343770
Ave neighs/atom = 85.942500
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 = 253.195019539294, Press = 1.62514626107772
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   -13894.783   -13894.783   -14024.591   -14024.591    251.12174    251.12174    47814.515    47814.515   -1334.2194   -1334.2194 
   19000    -13900.19    -13900.19   -14031.268   -14031.268    253.57943    253.57943    47766.804    47766.804   -285.18327   -285.18327 
Loop time of 72.9198 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.255 hours/ns, 13.714 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.582     | 72.582     | 72.582     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057671   | 0.057671   | 0.057671   |   0.0 |  0.08
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.2414     | 0.2414     | 0.2414     |   0.0 |  0.33
Other   |            | 0.03863    |            |       |  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:      343716.0 ave      343716 max      343716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343716
Ave neighs/atom = 85.929000
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 = 253.18859869682, Press = 2.09524730876988
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    -13900.19    -13900.19   -14031.268   -14031.268    253.57943    253.57943    47766.804    47766.804   -285.18327   -285.18327 
   20000   -13896.132   -13896.132   -14027.475   -14027.475    254.09238    254.09238    47782.313    47782.313   -402.47698   -402.47698 
Loop time of 64.9433 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.622     | 64.622     | 64.622     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057785   | 0.057785   | 0.057785   |   0.0 |  0.09
Output  | 2.59e-05   | 2.59e-05   | 2.59e-05   |   0.0 |  0.00
Modify  | 0.2245     | 0.2245     | 0.2245     |   0.0 |  0.35
Other   |            | 0.03886    |            |       |  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:      343772.0 ave      343772 max      343772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343772
Ave neighs/atom = 85.943000
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 = 253.156248849318, Press = 3.13757736939384
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   -13896.132   -13896.132   -14027.475   -14027.475    254.09238    254.09238    47782.313    47782.313   -402.47698   -402.47698 
   21000   -13900.973   -13900.973   -14031.344   -14031.344    252.21006    252.21006    47737.605    47737.605    921.09806    921.09806 
Loop time of 66.1407 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.372 hours/ns, 15.119 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.838     | 65.838     | 65.838     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038104   | 0.038104   | 0.038104   |   0.0 |  0.06
Output  | 6.93e-05   | 6.93e-05   | 6.93e-05   |   0.0 |  0.00
Modify  | 0.24582    | 0.24582    | 0.24582    |   0.0 |  0.37
Other   |            | 0.0189     |            |       |  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:      343792.0 ave      343792 max      343792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343792
Ave neighs/atom = 85.948000
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 = 253.062068981338, Press = 0.788061454513136
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   -13900.973   -13900.973   -14031.344   -14031.344    252.21006    252.21006    47737.605    47737.605    921.09806    921.09806 
   22000   -13895.294   -13895.294   -14027.997   -14027.997    256.72299    256.72299    47771.156    47771.156    19.485109    19.485109 
Loop time of 69.6959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.240 ns/day, 19.360 hours/ns, 14.348 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.473     | 69.473     | 69.473     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038926   | 0.038926   | 0.038926   |   0.0 |  0.06
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.16528    | 0.16528    | 0.16528    |   0.0 |  0.24
Other   |            | 0.01863    |            |       |  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:      343860.0 ave      343860 max      343860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343860
Ave neighs/atom = 85.965000
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 = 253.05492203213, Press = 3.63528208484336
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   -13895.294   -13895.294   -14027.997   -14027.997    256.72299    256.72299    47771.156    47771.156    19.485109    19.485109 
   23000   -13898.765   -13898.765   -14026.081   -14026.081     246.3011     246.3011    47753.883    47753.883    962.70494    962.70494 
Loop time of 65.9096 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.308 hours/ns, 15.172 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.648     | 65.648     | 65.648     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038186   | 0.038186   | 0.038186   |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.20449    | 0.20449    | 0.20449    |   0.0 |  0.31
Other   |            | 0.01886    |            |       |  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:      343844.0 ave      343844 max      343844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343844
Ave neighs/atom = 85.961000
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 = 253.027390645148, Press = 1.79592955746108
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   -13898.765   -13898.765   -14026.081   -14026.081     246.3011     246.3011    47753.883    47753.883    962.70494    962.70494 
   24000   -13898.699   -13898.699   -14027.426   -14027.426     249.0323     249.0323     47784.05     47784.05   -611.70748   -611.70748 
Loop time of 65.7296 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.258 hours/ns, 15.214 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.468     | 65.468     | 65.468     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03778    | 0.03778    | 0.03778    |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.2049     | 0.2049     | 0.2049     |   0.0 |  0.31
Other   |            | 0.019      |            |       |  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:      343836.0 ave      343836 max      343836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343836
Ave neighs/atom = 85.959000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47772.9033134113

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0