# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.619543239474297*${_u_distance}
variable latticeconst_converted equal 3.619543239474297*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6195432394743
Lattice spacing in x,y,z = 3.61954 3.61954 3.61954
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000347853 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style bop
pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Cu
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
comm_modify cutoff 12.7
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47419.9735477295    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47419.9735477295/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47419.9735477295/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47419.9735477295/(1*1*${_u_distance})
variable      V0_metal equal 47419.9735477295/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47419.9735477295*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47419.9735477295 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 = 6.9
  ghost atom cutoff = 12.7
  binsize = 3.45, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair bop, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -13762.1     -13762.1   -13892.957   -13892.957       253.15       253.15    47419.974    47419.974     -2015.31     -2015.31 
    1000    -13623.08    -13623.08   -13760.125   -13760.125    265.12316    265.12316    47510.245    47510.245   -1638.8619   -1638.8619 
Loop time of 586.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 162.871 hours/ns, 1.706 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 585.76     | 585.76     | 585.76     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2143     | 0.2143     | 0.2143     |   0.0 |  0.04
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.29592    | 0.29592    | 0.29592    |   0.0 |  0.05
Other   |            | 0.06641    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13623.08    -13623.08   -13760.125   -13760.125    265.12316    265.12316    47510.245    47510.245   -1638.8619   -1638.8619 
    2000   -13632.394   -13632.394   -13761.411   -13761.411    249.59331    249.59331    47476.844    47476.844   -746.67634   -746.67634 
Loop time of 620.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 172.263 hours/ns, 1.613 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 619.62     | 619.62     | 619.62     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19621    | 0.19621    | 0.19621    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2576     | 0.2576     | 0.2576     |   0.0 |  0.04
Other   |            | 0.07698    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16232 ave 16232 max 16232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516142 ave 516142 max 516142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516142
Ave neighs/atom = 129.036
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) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13632.394   -13632.394   -13761.411   -13761.411    249.59331    249.59331    47476.844    47476.844   -746.67634   -746.67634 
    3000   -13627.205   -13627.205   -13764.288   -13764.288    265.19659    265.19659    47478.149    47478.149   -664.38462   -664.38462 
Loop time of 614.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 170.628 hours/ns, 1.628 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 613.63     | 613.63     | 613.63     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2664     | 0.2664     | 0.2664     |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31824    | 0.31824    | 0.31824    |   0.0 |  0.05
Other   |            | 0.04571    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16170 ave 16170 max 16170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515284 ave 515284 max 515284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515284
Ave neighs/atom = 128.821
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) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13627.205   -13627.205   -13764.288   -13764.288    265.19659    265.19659    47478.149    47478.149   -664.38462   -664.38462 
    4000    -13631.15    -13631.15   -13759.962   -13759.962    249.19631    249.19631    47472.521    47472.521   -692.02436   -692.02436 
Loop time of 613.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 170.398 hours/ns, 1.630 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 612.91     | 612.91     | 612.91     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24488    | 0.24488    | 0.24488    |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.22621    | 0.22621    | 0.22621    |   0.0 |  0.04
Other   |            | 0.04549    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16160 ave 16160 max 16160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517018 ave 517018 max 517018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517018
Ave neighs/atom = 129.255
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) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13631.15    -13631.15   -13759.962   -13759.962    249.19631    249.19631    47472.521    47472.521   -692.02436   -692.02436 
    5000   -13628.759   -13628.759   -13759.582   -13759.582    253.08725    253.08725    47472.724    47472.724    -624.4999    -624.4999 
Loop time of 692.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 192.243 hours/ns, 1.445 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 691.48     | 691.48     | 691.48     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21466    | 0.21466    | 0.21466    |   0.0 |  0.03
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.35723    | 0.35723    | 0.35723    |   0.0 |  0.05
Other   |            | 0.02536    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16055 ave 16055 max 16055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516364 ave 516364 max 516364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516364
Ave neighs/atom = 129.091
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 = 253.73815097505, Press = -779.902036167157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13628.759   -13628.759   -13759.582   -13759.582    253.08725    253.08725    47472.724    47472.724    -624.4999    -624.4999 
    6000   -13626.899   -13626.899   -13757.928   -13757.928    253.48341    253.48341    47483.006    47483.006   -821.77895   -821.77895 
Loop time of 677.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.284 hours/ns, 1.475 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 677.12     | 677.12     | 677.12     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21499    | 0.21499    | 0.21499    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4186     | 0.4186     | 0.4186     |   0.0 |  0.06
Other   |            | 0.06554    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16195 ave 16195 max 16195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516450 ave 516450 max 516450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516450
Ave neighs/atom = 129.113
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 = 252.703274787335, Press = -92.0830393690734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13626.899   -13626.899   -13757.928   -13757.928    253.48341    253.48341    47483.006    47483.006   -821.77895   -821.77895 
    7000   -13632.366   -13632.366   -13760.757   -13760.757    248.38168    248.38168    47454.553    47454.553   -111.36774   -111.36774 
Loop time of 676.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.128 ns/day, 187.862 hours/ns, 1.479 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 675.63     | 675.63     | 675.63     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19502    | 0.19502    | 0.19502    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39098    | 0.39098    | 0.39098    |   0.0 |  0.06
Other   |            | 0.08536    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16214 ave 16214 max 16214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516010 ave 516010 max 516010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516010
Ave neighs/atom = 129.002
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 = 253.191542416152, Press = -30.0193152519321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13632.366   -13632.366   -13760.757   -13760.757    248.38168    248.38168    47454.553    47454.553   -111.36774   -111.36774 
    8000   -13628.703   -13628.703   -13757.812   -13757.812     249.7703     249.7703    47457.519    47457.519   -115.28023   -115.28023 
Loop time of 669.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 185.983 hours/ns, 1.494 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 668.98     | 668.98     | 668.98     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15488    | 0.15488    | 0.15488    |   0.0 |  0.02
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34143    | 0.34143    | 0.34143    |   0.0 |  0.05
Other   |            | 0.06564    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16219 ave 16219 max 16219 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516656 ave 516656 max 516656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516656
Ave neighs/atom = 129.164
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 = 253.234834721003, Press = -15.9817232206843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13628.703   -13628.703   -13757.812   -13757.812     249.7703     249.7703    47457.519    47457.519   -115.28023   -115.28023 
    9000   -13626.947   -13626.947    -13760.99    -13760.99     259.3149     259.3149     47453.86     47453.86    5.3191651    5.3191651 
Loop time of 796.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.109 ns/day, 221.114 hours/ns, 1.256 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 795.02     | 795.02     | 795.02     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3658     | 0.3658     | 0.3658     |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56231    | 0.56231    | 0.56231    |   0.0 |  0.07
Other   |            | 0.06574    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16111 ave 16111 max 16111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515620 ave 515620 max 515620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515620
Ave neighs/atom = 128.905
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 = 252.987816745069, Press = -10.6354224992992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13626.947   -13626.947    -13760.99    -13760.99     259.3149     259.3149     47453.86     47453.86    5.3191651    5.3191651 
   10000   -13631.959   -13631.959   -13761.519   -13761.519    250.64082    250.64082    47452.449    47452.449   -58.648647   -58.648647 
Loop time of 824.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.105 ns/day, 228.902 hours/ns, 1.214 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 823.23     | 823.23     | 823.23     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27549    | 0.27549    | 0.27549    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47334    | 0.47334    | 0.47334    |   0.0 |  0.06
Other   |            | 0.06526    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16153 ave 16153 max 16153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517636 ave 517636 max 517636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517636
Ave neighs/atom = 129.409
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 = 252.874704044598, Press = -10.5624429934398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13631.959   -13631.959   -13761.519   -13761.519    250.64082    250.64082    47452.449    47452.449   -58.648647   -58.648647 
   11000   -13630.669   -13630.669   -13763.817   -13763.817    257.58412    257.58412    47450.791    47450.791   -24.215306   -24.215306 
Loop time of 798.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.108 ns/day, 221.821 hours/ns, 1.252 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 797.71     | 797.71     | 797.71     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27543    | 0.27543    | 0.27543    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48075    | 0.48075    | 0.48075    |   0.0 |  0.06
Other   |            | 0.08546    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16272 ave 16272 max 16272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516814 ave 516814 max 516814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516814
Ave neighs/atom = 129.203
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 = 252.608334250494, Press = -13.2281998844493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13630.669   -13630.669   -13763.817   -13763.817    257.58412    257.58412    47450.791    47450.791   -24.215306   -24.215306 
   12000   -13627.164   -13627.164   -13759.811   -13759.811    256.61342    256.61342    47449.236    47449.236    119.51529    119.51529 
Loop time of 757.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 210.391 hours/ns, 1.320 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 756.72     | 756.72     | 756.72     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25504    | 0.25504    | 0.25504    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30173    | 0.30173    | 0.30173    |   0.0 |  0.04
Other   |            | 0.1253     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16148 ave 16148 max 16148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517946 ave 517946 max 517946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517946
Ave neighs/atom = 129.487
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 = 252.792612321933, Press = -11.3858262017548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13627.164   -13627.164   -13759.811   -13759.811    256.61342    256.61342    47449.236    47449.236    119.51529    119.51529 
   13000   -13626.609   -13626.609   -13759.631   -13759.631    257.33977    257.33977    47444.143    47444.143    296.05623    296.05623 
Loop time of 678.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.533 hours/ns, 1.473 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 678.11     | 678.11     | 678.11     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20395    | 0.20395    | 0.20395    |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3804     | 0.3804     | 0.3804     |   0.0 |  0.06
Other   |            | 0.02519    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16132 ave 16132 max 16132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517262 ave 517262 max 517262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517262
Ave neighs/atom = 129.315
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 = 252.793087525172, Press = -8.04634244826781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13626.609   -13626.609   -13759.631   -13759.631    257.33977    257.33977    47444.143    47444.143    296.05623    296.05623 
   14000   -13632.081   -13632.081   -13760.501   -13760.501    248.43873    248.43873    47439.803    47439.803    315.56858    315.56858 
Loop time of 638.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.135 ns/day, 177.223 hours/ns, 1.567 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 637.29     | 637.29     | 637.29     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27449    | 0.27449    | 0.27449    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31711    | 0.31711    | 0.31711    |   0.0 |  0.05
Other   |            | 0.1257     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16060 ave 16060 max 16060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516642 ave 516642 max 516642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516642
Ave neighs/atom = 129.161
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 = 252.778268802304, Press = -5.79439243122097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13632.081   -13632.081   -13760.501   -13760.501    248.43873    248.43873    47439.803    47439.803    315.56858    315.56858 
   15000   -13627.766   -13627.766   -13761.717   -13761.717    259.13871    259.13871    47435.294    47435.294    545.63571    545.63571 
Loop time of 588.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.419 hours/ns, 1.700 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 587.73     | 587.73     | 587.73     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17575    | 0.17575    | 0.17575    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36161    | 0.36161    | 0.36161    |   0.0 |  0.06
Other   |            | 0.04567    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16276 ave 16276 max 16276 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517192 ave 517192 max 517192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517192
Ave neighs/atom = 129.298
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 = 252.697906959316, Press = -5.22837190764304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13627.766   -13627.766   -13761.717   -13761.717    259.13871    259.13871    47435.294    47435.294    545.63571    545.63571 
   16000   -13630.469   -13630.469   -13760.998   -13760.998    252.51859    252.51859    47406.946    47406.946    1338.9839    1338.9839 
Loop time of 688.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.126 ns/day, 191.201 hours/ns, 1.453 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 687.51     | 687.51     | 687.51     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21963    | 0.21963    | 0.21963    |   0.0 |  0.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52866    | 0.52866    | 0.52866    |   0.0 |  0.08
Other   |            | 0.06553    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16290 ave 16290 max 16290 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517176 ave 517176 max 517176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517176
Ave neighs/atom = 129.294
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 = 252.719275886519, Press = -5.67902137803511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13630.469   -13630.469   -13760.998   -13760.998    252.51859    252.51859    47406.946    47406.946    1338.9839    1338.9839 
   17000   -13627.069   -13627.069   -13758.283   -13758.283    253.84227    253.84227    47374.976    47374.976    2379.0423    2379.0423 
Loop time of 672.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.128 ns/day, 186.891 hours/ns, 1.486 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 671.95     | 671.95     | 671.95     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36668    | 0.36668    | 0.36668    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43169    | 0.43169    | 0.43169    |   0.0 |  0.06
Other   |            | 0.05549    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16334 ave 16334 max 16334 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517540 ave 517540 max 517540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517540
Ave neighs/atom = 129.385
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 = 252.878983436345, Press = -6.27181452726963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13627.069   -13627.069   -13758.283   -13758.283    253.84227    253.84227    47374.976    47374.976    2379.0423    2379.0423 
   18000   -13631.723   -13631.723   -13762.708   -13762.708    253.40082    253.40082    47415.186    47415.186    1111.5149    1111.5149 
Loop time of 665.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.963 hours/ns, 1.502 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 665.21     | 665.21     | 665.21     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21515    | 0.21515    | 0.21515    |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40177    | 0.40177    | 0.40177    |   0.0 |  0.06
Other   |            | 0.04549    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16162 ave 16162 max 16162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516830 ave 516830 max 516830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516830
Ave neighs/atom = 129.208
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 = 252.81412286404, Press = -2.97613067264891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13631.723   -13631.723   -13762.708   -13762.708    253.40082    253.40082    47415.186    47415.186    1111.5149    1111.5149 
   19000   -13627.116   -13627.116   -13759.408   -13759.408    255.92836    255.92836     47420.11     47420.11    1009.8208    1009.8208 
Loop time of 741.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.116 ns/day, 206.085 hours/ns, 1.348 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 741.13     | 741.13     | 741.13     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20563    | 0.20563    | 0.20563    |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54481    | 0.54481    | 0.54481    |   0.0 |  0.07
Other   |            | 0.02562    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16105 ave 16105 max 16105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517526 ave 517526 max 517526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517526
Ave neighs/atom = 129.381
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 = 252.883630827073, Press = -2.35773909250525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13627.116   -13627.116   -13759.408   -13759.408    255.92836    255.92836     47420.11     47420.11    1009.8208    1009.8208 
   20000   -13635.703   -13635.703    -13763.36    -13763.36    246.96067    246.96067    47415.358    47415.358    965.31274    965.31274 
Loop time of 606.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 168.478 hours/ns, 1.649 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 605.89     | 605.89     | 605.89     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19747    | 0.19747    | 0.19747    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36513    | 0.36513    | 0.36513    |   0.0 |  0.06
Other   |            | 0.06594    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16359 ave 16359 max 16359 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517208 ave 517208 max 517208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517208
Ave neighs/atom = 129.302
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 = 252.865865277318, Press = -1.98669029869417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13635.703   -13635.703    -13763.36    -13763.36    246.96067    246.96067    47415.358    47415.358    965.31274    965.31274 
   21000   -13627.685   -13627.685   -13757.667   -13757.667    251.45865    251.45865    47424.686    47424.686    896.66335    896.66335 
Loop time of 648.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.109 hours/ns, 1.542 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 647.77     | 647.77     | 647.77     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19548    | 0.19548    | 0.19548    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40144    | 0.40144    | 0.40144    |   0.0 |  0.06
Other   |            | 0.02589    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16352 ave 16352 max 16352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  518034 ave 518034 max 518034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518034
Ave neighs/atom = 129.508
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 = 252.862579644648, Press = -1.32294797014593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13627.685   -13627.685   -13757.667   -13757.667    251.45865    251.45865    47424.686    47424.686    896.66335    896.66335 
   22000   -13630.056   -13630.056    -13761.17    -13761.17     253.6488     253.6488    47385.732    47385.732    1999.7678    1999.7678 
Loop time of 773.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.112 ns/day, 214.833 hours/ns, 1.293 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 772.6      | 772.6      | 772.6      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31458    | 0.31458    | 0.31458    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42467    | 0.42467    | 0.42467    |   0.0 |  0.05
Other   |            | 0.06597    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16287 ave 16287 max 16287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516580 ave 516580 max 516580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516580
Ave neighs/atom = 129.145
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 = 252.868427367517, Press = -0.0701617466840358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13630.056   -13630.056    -13761.17    -13761.17     253.6488     253.6488    47385.732    47385.732    1999.7678    1999.7678 
   23000   -13628.798   -13628.798   -13760.861   -13760.861    255.48412    255.48412    47377.776    47377.776    2244.8556    2244.8556 
Loop time of 890.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.097 ns/day, 247.262 hours/ns, 1.123 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 889.24     | 889.24     | 889.24     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34968    | 0.34968    | 0.34968    |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5262     | 0.5262     | 0.5262     |   0.0 |  0.06
Other   |            | 0.02615    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16262 ave 16262 max 16262 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517788 ave 517788 max 517788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517788
Ave neighs/atom = 129.447
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 = 252.875789325572, Press = 0.560492610391476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13628.798   -13628.798   -13760.861   -13760.861    255.48412    255.48412    47377.776    47377.776    2244.8556    2244.8556 
   24000   -13630.543   -13630.543   -13760.487   -13760.487    251.38497    251.38497     47416.12     47416.12    1086.4918    1086.4918 
Loop time of 827.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.104 ns/day, 229.912 hours/ns, 1.208 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 827.02     | 827.02     | 827.02     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24926    | 0.24926    | 0.24926    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36852    | 0.36852    | 0.36852    |   0.0 |  0.04
Other   |            | 0.04697    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16313 ave 16313 max 16313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517890 ave 517890 max 517890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517890
Ave neighs/atom = 129.472
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 = 252.855736499335, Press = 0.103804549477196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13630.543   -13630.543   -13760.487   -13760.487    251.38497    251.38497     47416.12     47416.12    1086.4918    1086.4918 
   25000   -13628.571   -13628.571   -13759.694   -13759.694    253.66714    253.66714    47430.498    47430.498    686.28681    686.28681 
Loop time of 748.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 207.805 hours/ns, 1.337 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.37     | 747.37     | 747.37     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26766    | 0.26766    | 0.26766    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32478    | 0.32478    | 0.32478    |   0.0 |  0.04
Other   |            | 0.1342     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16233 ave 16233 max 16233 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517100 ave 517100 max 517100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517100
Ave neighs/atom = 129.275
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 = 252.858221833893, Press = -0.350708547322872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13628.571   -13628.571   -13759.694   -13759.694    253.66714    253.66714    47430.498    47430.498    686.28681    686.28681 
   26000   -13633.267   -13633.267   -13763.285   -13763.285    251.52959    251.52959    47426.941    47426.941     660.9666     660.9666 
Loop time of 731.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.263 hours/ns, 1.367 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 731.04     | 731.04     | 731.04     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32938    | 0.32938    | 0.32938    |   0.0 |  0.05
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.34392    | 0.34392    | 0.34392    |   0.0 |  0.05
Other   |            | 0.03585    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16280 ave 16280 max 16280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516874 ave 516874 max 516874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516874
Ave neighs/atom = 129.219
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 = 252.819030275551, Press = -0.122302536641628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13633.267   -13633.267   -13763.285   -13763.285    251.52959    251.52959    47426.941    47426.941     660.9666     660.9666 
   27000   -13628.732   -13628.732   -13761.781   -13761.781    257.39091    257.39091    47433.887    47433.887     595.6982     595.6982 
Loop time of 713.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.121 ns/day, 198.090 hours/ns, 1.402 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 712.42     | 712.42     | 712.42     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29675    | 0.29675    | 0.29675    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38502    | 0.38502    | 0.38502    |   0.0 |  0.05
Other   |            | 0.02659    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16254 ave 16254 max 16254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517430 ave 517430 max 517430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517430
Ave neighs/atom = 129.357
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 = 252.773721357831, Press = 0.40362810346497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13628.732   -13628.732   -13761.781   -13761.781    257.39091    257.39091    47433.887    47433.887     595.6982     595.6982 
   28000   -13635.673   -13635.673   -13762.959   -13762.959    246.24383    246.24383    47425.944    47425.944    646.31287    646.31287 
Loop time of 648.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.247 hours/ns, 1.541 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 648.24     | 648.24     | 648.24     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27699    | 0.27699    | 0.27699    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30384    | 0.30384    | 0.30384    |   0.0 |  0.05
Other   |            | 0.06618    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16123 ave 16123 max 16123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517262 ave 517262 max 517262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517262
Ave neighs/atom = 129.315
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 = 252.715225133389, Press = 1.28397155671133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13635.673   -13635.673   -13762.959   -13762.959    246.24383    246.24383    47425.944    47425.944    646.31287    646.31287 
   29000   -13630.575   -13630.575   -13760.762   -13760.762    251.85479    251.85479    47430.646    47430.646    601.53816    601.53816 
Loop time of 597.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.145 ns/day, 166.054 hours/ns, 1.673 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 597.14     | 597.14     | 597.14     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19694    | 0.19694    | 0.19694    |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39369    | 0.39369    | 0.39369    |   0.0 |  0.07
Other   |            | 0.06593    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16206 ave 16206 max 16206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  517282 ave 517282 max 517282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 517282
Ave neighs/atom = 129.321
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 = 252.726690516358, Press = 2.74180251110697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13630.575   -13630.575   -13760.762   -13760.762    251.85479    251.85479    47430.646    47430.646    601.53816    601.53816 
   30000    -13624.03    -13624.03    -13757.28    -13757.28     257.7811     257.7811    47450.918    47450.918    195.68153    195.68153 
Loop time of 524.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.165 ns/day, 145.826 hours/ns, 1.905 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.43     | 524.43     | 524.43     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19624    | 0.19624    | 0.19624    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30429    | 0.30429    | 0.30429    |   0.0 |  0.06
Other   |            | 0.04618    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16227 ave 16227 max 16227 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516554 ave 516554 max 516554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516554
Ave neighs/atom = 129.138
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 = 252.785451363275, Press = 0.982291873397042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13624.03    -13624.03    -13757.28    -13757.28     257.7811     257.7811    47450.918    47450.918    195.68153    195.68153 
   31000   -13632.388   -13632.388   -13762.885   -13762.885    252.45425    252.45425    47453.634    47453.634   -87.844484   -87.844484 
Loop time of 644.728 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.091 hours/ns, 1.551 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 644.03     | 644.03     | 644.03     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22067    | 0.22067    | 0.22067    |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41379    | 0.41379    | 0.41379    |   0.0 |  0.06
Other   |            | 0.06615    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16223 ave 16223 max 16223 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515894 ave 515894 max 515894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515894
Ave neighs/atom = 128.974
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 = 252.824146602656, Press = 0.229250130293236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13632.388   -13632.388   -13762.885   -13762.885    252.45425    252.45425    47453.634    47453.634   -87.844484   -87.844484 
   32000   -13629.313   -13629.313   -13758.295   -13758.295     249.5244     249.5244    47464.252    47464.252    -322.4838    -322.4838 
Loop time of 672.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.129 ns/day, 186.691 hours/ns, 1.488 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 671.35     | 671.35     | 671.35     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22617    | 0.22617    | 0.22617    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45654    | 0.45654    | 0.45654    |   0.0 |  0.07
Other   |            | 0.05598    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16042 ave 16042 max 16042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  516434 ave 516434 max 516434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516434
Ave neighs/atom = 129.108
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 = 252.852433788948, Press = -0.0244037218101975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13629.313   -13629.313   -13758.295   -13758.295     249.5244     249.5244    47464.252    47464.252    -322.4838    -322.4838 
   33000   -13626.655   -13626.655    -13756.97    -13756.97    252.10389    252.10389    47477.868    47477.868   -699.73947   -699.73947 
Loop time of 643.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.630 hours/ns, 1.555 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 642.38     | 642.38     | 642.38     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17757    | 0.17757    | 0.17757    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4021     | 0.4021     | 0.4021     |   0.0 |  0.06
Other   |            | 0.1058     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16132 ave 16132 max 16132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515716 ave 515716 max 515716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515716
Ave neighs/atom = 128.929
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 = 252.850540603973, Press = -0.0134688572432329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13626.655   -13626.655    -13756.97    -13756.97    252.10389    252.10389    47477.868    47477.868   -699.73947   -699.73947 
   34000   -13633.392   -13633.392   -13761.647   -13761.647    248.11835    248.11835    47518.576    47518.576   -1972.6406   -1972.6406 
Loop time of 500.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 139.093 hours/ns, 1.997 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 500.24     | 500.24     | 500.24     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17586    | 0.17586    | 0.17586    |   0.0 |  0.04
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.27433    | 0.27433    | 0.27433    |   0.0 |  0.05
Other   |            | 0.04588    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16196 ave 16196 max 16196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515920 ave 515920 max 515920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515920
Ave neighs/atom = 128.98
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 = 252.857609186645, Press = 0.731362075507269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13633.392   -13633.392   -13761.647   -13761.647    248.11835    248.11835    47518.576    47518.576   -1972.6406   -1972.6406 
   35000   -13628.516   -13628.516   -13759.465   -13759.465    253.32961    253.32961    47508.511    47508.511   -1646.7046   -1646.7046 
Loop time of 644.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.060 hours/ns, 1.551 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 644.09     | 644.09     | 644.09     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15635    | 0.15635    | 0.15635    |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32466    | 0.32466    | 0.32466    |   0.0 |  0.05
Other   |            | 0.04587    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16069 ave 16069 max 16069 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515112 ave 515112 max 515112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515112
Ave neighs/atom = 128.778
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 = 252.864825842087, Press = 0.411897903515211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13628.516   -13628.516   -13759.465   -13759.465    253.32961    253.32961    47508.511    47508.511   -1646.7046   -1646.7046 
   36000   -13631.203   -13631.203   -13763.242   -13763.242    255.43809    255.43809    47487.867    47487.867   -1035.7758   -1035.7758 
Loop time of 788.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.110 ns/day, 219.133 hours/ns, 1.268 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 788.03     | 788.03     | 788.03     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3367     | 0.3367     | 0.3367     |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4471     | 0.4471     | 0.4471     |   0.0 |  0.06
Other   |            | 0.06591    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16017 ave 16017 max 16017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515328 ave 515328 max 515328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515328
Ave neighs/atom = 128.832
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 = 252.889718658363, Press = -0.124153244799698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13631.203   -13631.203   -13763.242   -13763.242    255.43809    255.43809    47487.867    47487.867   -1035.7758   -1035.7758 
   37000   -13626.377   -13626.377   -13757.496   -13757.496    253.65853    253.65853    47489.126    47489.126   -1019.1844   -1019.1844 
Loop time of 816.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.106 ns/day, 226.929 hours/ns, 1.224 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 816.26     | 816.26     | 816.26     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17657    | 0.17657    | 0.17657    |   0.0 |  0.02
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39458    | 0.39458    | 0.39458    |   0.0 |  0.05
Other   |            | 0.1162     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16060 ave 16060 max 16060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515796 ave 515796 max 515796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515796
Ave neighs/atom = 128.949
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 = 252.928128630393, Press = -0.244059838104623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13626.377   -13626.377   -13757.496   -13757.496    253.65853    253.65853    47489.126    47489.126   -1019.1844   -1019.1844 
   38000   -13631.321   -13631.321   -13760.207   -13760.207    249.33881    249.33881    47494.365    47494.365   -1234.0666   -1234.0666 
Loop time of 701.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.123 ns/day, 194.885 hours/ns, 1.425 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 700.89     | 700.89     | 700.89     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21761    | 0.21761    | 0.21761    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39508    | 0.39508    | 0.39508    |   0.0 |  0.06
Other   |            | 0.08623    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    16058 ave 16058 max 16058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  515268 ave 515268 max 515268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515268
Ave neighs/atom = 128.817
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
47452.6168544315

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0