# 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 2.863645777106285*${_u_distance}
variable latticeconst_converted equal 2.863645777106285*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364577710629
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
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 (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.2330864207    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2330864207/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2330864207/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2330864207/(1*1*${_u_distance})
variable      V0_metal equal 23483.2330864207/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2330864207*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2330864207 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8499.5042   -8499.5042   -8580.4194   -8580.4194       313.15       313.15    23483.233    23483.233    3680.3928    3680.3928 
    1000   -8414.4401   -8414.4401   -8492.3488   -8492.3488    301.51455    301.51455    23712.062    23712.062    2573.9499    2573.9499 
Loop time of 63.0648 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.370 ns/day, 17.518 hours/ns, 15.857 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.912     | 62.912     | 62.912     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030534   | 0.030534   | 0.030534   |   0.0 |  0.05
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.11126    | 0.11126    | 0.11126    |   0.0 |  0.18
Other   |            | 0.01065    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      176000.0 ave      176000 max      176000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176000
Ave neighs/atom = 88.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8414.4401   -8414.4401   -8492.3488   -8492.3488    301.51455    301.51455    23712.062    23712.062    2573.9499    2573.9499 
    2000   -8415.1636   -8415.1636   -8495.3632   -8495.3632    310.38079    310.38079    23749.582    23749.582   -439.65682   -439.65682 
Loop time of 73.9107 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.169 ns/day, 20.531 hours/ns, 13.530 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.771     | 73.771     | 73.771     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025728   | 0.025728   | 0.025728   |   0.0 |  0.03
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.10302    | 0.10302    | 0.10302    |   0.0 |  0.14
Other   |            | 0.01075    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191336.0 ave      191336 max      191336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191336
Ave neighs/atom = 95.668000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8415.1636   -8415.1636   -8495.3632   -8495.3632    310.38079    310.38079    23749.582    23749.582   -439.65682   -439.65682 
    3000   -8416.3764   -8416.3764   -8491.3622   -8491.3622    290.20289    290.20289    23757.109    23757.109   -576.99104   -576.99104 
Loop time of 75.5158 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.144 ns/day, 20.977 hours/ns, 13.242 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.384     | 75.384     | 75.384     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025672   | 0.025672   | 0.025672   |   0.0 |  0.03
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.095146   | 0.095146   | 0.095146   |   0.0 |  0.13
Other   |            | 0.01081    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190532.0 ave      190532 max      190532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190532
Ave neighs/atom = 95.266000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8416.3764   -8416.3764   -8491.3622   -8491.3622    290.20289    290.20289    23757.109    23757.109   -576.99104   -576.99104 
    4000   -8414.0653   -8414.0653    -8496.858    -8496.858    320.41618    320.41618    23747.542    23747.542    -487.9518    -487.9518 
Loop time of 77.2475 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.098     | 77.098     | 77.098     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025507   | 0.025507   | 0.025507   |   0.0 |  0.03
Output  | 6.68e-05   | 6.68e-05   | 6.68e-05   |   0.0 |  0.00
Modify  | 0.11291    | 0.11291    | 0.11291    |   0.0 |  0.15
Other   |            | 0.01085    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190088.0 ave      190088 max      190088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190088
Ave neighs/atom = 95.044000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8414.0653   -8414.0653    -8496.858    -8496.858    320.41618    320.41618    23747.542    23747.542    -487.9518    -487.9518 
    5000   -8416.4043   -8416.4043   -8498.3687   -8498.3687    317.21061    317.21061    23724.255    23724.255    987.54402    987.54402 
Loop time of 75.3039 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.147 ns/day, 20.918 hours/ns, 13.280 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.182     | 75.182     | 75.182     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027219   | 0.027219   | 0.027219   |   0.0 |  0.04
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.084115   | 0.084115   | 0.084115   |   0.0 |  0.11
Other   |            | 0.01095    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190652.0 ave      190652 max      190652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190652
Ave neighs/atom = 95.326000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.941974297582, Press = 1154.20459832784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8416.4043   -8416.4043   -8498.3687   -8498.3687    317.21061    317.21061    23724.255    23724.255    987.54402    987.54402 
    6000   -8414.1957   -8414.1957   -8498.1848   -8498.1848    325.04629    325.04629    23689.027    23689.027    3654.8725    3654.8725 
Loop time of 76.1076 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.135 ns/day, 21.141 hours/ns, 13.139 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.961     | 75.961     | 75.961     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026451   | 0.026451   | 0.026451   |   0.0 |  0.03
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.10871    | 0.10871    | 0.10871    |   0.0 |  0.14
Other   |            | 0.01108    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191162.0 ave      191162 max      191162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191162
Ave neighs/atom = 95.581000
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 = 311.986977942634, Press = 89.2235144812329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8414.1957   -8414.1957   -8498.1848   -8498.1848    325.04629    325.04629    23689.027    23689.027    3654.8725    3654.8725 
    7000   -8418.9231   -8418.9231   -8499.8807   -8499.8807    313.31435    313.31435    23714.959    23714.959    1315.2425    1315.2425 
Loop time of 76.795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.125 ns/day, 21.332 hours/ns, 13.022 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.61      | 76.61      | 76.61      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045981   | 0.045981   | 0.045981   |   0.0 |  0.06
Output  | 2.12e-05   | 2.12e-05   | 2.12e-05   |   0.0 |  0.00
Modify  | 0.12825    | 0.12825    | 0.12825    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      192198.0 ave      192198 max      192198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 192198
Ave neighs/atom = 96.099000
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 = 311.540127524809, Press = 13.302806649774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8418.9231   -8418.9231   -8499.8807   -8499.8807    313.31435    313.31435    23714.959    23714.959    1315.2425    1315.2425 
    8000   -8414.7026   -8414.7026   -8495.8415   -8495.8415    314.01585    314.01585    23741.161    23741.161    97.844861    97.844861 
Loop time of 74.2633 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.163 ns/day, 20.629 hours/ns, 13.466 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.118     | 74.118     | 74.118     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045729   | 0.045729   | 0.045729   |   0.0 |  0.06
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.088784   | 0.088784   | 0.088784   |   0.0 |  0.12
Other   |            | 0.01064    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191460.0 ave      191460 max      191460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191460
Ave neighs/atom = 95.730000
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 = 311.266194960893, Press = 9.31297933270627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8414.7026   -8414.7026   -8495.8415   -8495.8415    314.01585    314.01585    23741.161    23741.161    97.844861    97.844861 
    9000   -8415.8971   -8415.8971   -8494.6539   -8494.6539    304.79714    304.79714    23750.181    23750.181   -378.13931   -378.13931 
Loop time of 74.8846 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.154 ns/day, 20.801 hours/ns, 13.354 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.74      | 74.74      | 74.74      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025873   | 0.025873   | 0.025873   |   0.0 |  0.03
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.10775    | 0.10775    | 0.10775    |   0.0 |  0.14
Other   |            | 0.01075    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190942.0 ave      190942 max      190942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190942
Ave neighs/atom = 95.471000
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 = 311.615468399967, Press = 8.53066063901499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8415.8971   -8415.8971   -8494.6539   -8494.6539    304.79714    304.79714    23750.181    23750.181   -378.13931   -378.13931 
   10000    -8412.663    -8412.663    -8494.401    -8494.401     316.3345     316.3345     23760.87     23760.87   -1059.3696   -1059.3696 
Loop time of 75.2081 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.149 ns/day, 20.891 hours/ns, 13.296 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.08      | 75.08      | 75.08      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02588    | 0.02588    | 0.02588    |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.090777   | 0.090777   | 0.090777   |   0.0 |  0.12
Other   |            | 0.0109     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190438.0 ave      190438 max      190438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190438
Ave neighs/atom = 95.219000
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 = 311.550293536722, Press = 8.08612852933772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -8412.663    -8412.663    -8494.401    -8494.401     316.3345     316.3345     23760.87     23760.87   -1059.3696   -1059.3696 
   11000   -8416.5707   -8416.5707   -8496.8721   -8496.8721    310.77458    310.77458    23760.426    23760.426   -1408.4129   -1408.4129 
Loop time of 76.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.137 ns/day, 21.114 hours/ns, 13.156 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.864     | 75.864     | 75.864     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025853   | 0.025853   | 0.025853   |   0.0 |  0.03
Output  | 5.58e-05   | 5.58e-05   | 5.58e-05   |   0.0 |  0.00
Modify  | 0.10999    | 0.10999    | 0.10999    |   0.0 |  0.14
Other   |            | 0.0109     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190194.0 ave      190194 max      190194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190194
Ave neighs/atom = 95.097000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.06429119213, Press = 6.0829602323448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8416.5707   -8416.5707   -8496.8721   -8496.8721    310.77458    310.77458    23760.426    23760.426   -1408.4129   -1408.4129 
   12000   -8410.8674   -8410.8674   -8494.3101   -8494.3101    322.93202    322.93202    23773.011    23773.011   -1617.4018   -1617.4018 
Loop time of 76.3611 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.131 ns/day, 21.211 hours/ns, 13.096 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.238     | 76.238     | 76.238     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025529   | 0.025529   | 0.025529   |   0.0 |  0.03
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.086757   | 0.086757   | 0.086757   |   0.0 |  0.11
Other   |            | 0.01055    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190352.0 ave      190352 max      190352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190352
Ave neighs/atom = 95.176000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.397282181264, Press = 10.7077605336095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8410.8674   -8410.8674   -8494.3101   -8494.3101    322.93202    322.93202    23773.011    23773.011   -1617.4018   -1617.4018 
   13000   -8416.1796   -8416.1796   -8495.9888   -8495.9888    308.86965    308.86965    23752.612    23752.612   -825.31364   -825.31364 
Loop time of 77.2849 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.118 ns/day, 21.468 hours/ns, 12.939 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.161     | 77.161     | 77.161     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025792   | 0.025792   | 0.025792   |   0.0 |  0.03
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.0877     | 0.0877     | 0.0877     |   0.0 |  0.11
Other   |            | 0.01081    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      189914.0 ave      189914 max      189914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189914
Ave neighs/atom = 94.957000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.746973018714, Press = 13.1425445229536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8416.1796   -8416.1796   -8495.9888   -8495.9888    308.86965    308.86965    23752.612    23752.612   -825.31364   -825.31364 
   14000   -8410.9644   -8410.9644   -8495.0057   -8495.0057    325.24834    325.24834    23729.965    23729.965    1127.9115    1127.9115 
Loop time of 75.2111 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.149 ns/day, 20.892 hours/ns, 13.296 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.066     | 75.066     | 75.066     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025884   | 0.025884   | 0.025884   |   0.0 |  0.03
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.10844    | 0.10844    | 0.10844    |   0.0 |  0.14
Other   |            | 0.01072    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190648.0 ave      190648 max      190648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190648
Ave neighs/atom = 95.324000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.050727530844, Press = 14.9691693966399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8410.9644   -8410.9644   -8495.0057   -8495.0057    325.24834    325.24834    23729.965    23729.965    1127.9115    1127.9115 
   15000   -8414.6145   -8414.6145   -8495.9573   -8495.9573    314.80507    314.80507    23701.987    23701.987    2868.7492    2868.7492 
Loop time of 74.5651 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.159 ns/day, 20.713 hours/ns, 13.411 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.391     | 74.391     | 74.391     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045632   | 0.045632   | 0.045632   |   0.0 |  0.06
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.11754    | 0.11754    | 0.11754    |   0.0 |  0.16
Other   |            | 0.01055    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190914.0 ave      190914 max      190914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190914
Ave neighs/atom = 95.457000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.152328874151, Press = 9.63259402237822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8414.6145   -8414.6145   -8495.9573   -8495.9573    314.80507    314.80507    23701.987    23701.987    2868.7492    2868.7492 
   16000   -8414.9028   -8414.9028   -8495.2503   -8495.2503    310.95301    310.95301    23721.307    23721.307    1655.9348    1655.9348 
Loop time of 79.5233 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.399     | 79.399     | 79.399     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025771   | 0.025771   | 0.025771   |   0.0 |  0.03
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.087459   | 0.087459   | 0.087459   |   0.0 |  0.11
Other   |            | 0.0108     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191826.0 ave      191826 max      191826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191826
Ave neighs/atom = 95.913000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.209736597484, Press = 3.74620221895535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8414.9028   -8414.9028   -8495.2503   -8495.2503    310.95301    310.95301    23721.307    23721.307    1655.9348    1655.9348 
   17000   -8416.5706   -8416.5706   -8496.8817   -8496.8817    310.81226    310.81226     23728.57     23728.57    909.48772    909.48772 
Loop time of 76.4915 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.130 ns/day, 21.248 hours/ns, 13.073 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.327     | 76.327     | 76.327     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025951   | 0.025951   | 0.025951   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.12756    | 0.12756    | 0.12756    |   0.0 |  0.17
Other   |            | 0.01066    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191330.0 ave      191330 max      191330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191330
Ave neighs/atom = 95.665000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16590278448, Press = 2.47197674711642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8416.5706   -8416.5706   -8496.8817   -8496.8817    310.81226    310.81226     23728.57     23728.57    909.48772    909.48772 
   18000   -8416.1016   -8416.1016   -8496.4951   -8496.4951    311.13123    311.13123    23738.167    23738.167    219.69799    219.69799 
Loop time of 76.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.122 ns/day, 21.384 hours/ns, 12.990 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.837     | 76.837     | 76.837     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02596    | 0.02596    | 0.02596    |   0.0 |  0.03
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.087787   | 0.087787   | 0.087787   |   0.0 |  0.11
Other   |            | 0.03072    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191206.0 ave      191206 max      191206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191206
Ave neighs/atom = 95.603000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180593567022, Press = 2.12125341872254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8416.1016   -8416.1016   -8496.4951   -8496.4951    311.13123    311.13123    23738.167    23738.167    219.69799    219.69799 
   19000   -8415.0177   -8415.0177   -8494.1761   -8494.1761    306.35099    306.35099    23750.609    23750.609   -288.52101   -288.52101 
Loop time of 77.2878 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.118 ns/day, 21.469 hours/ns, 12.939 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.159     | 77.159     | 77.159     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030353   | 0.030353   | 0.030353   |   0.0 |  0.04
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.087695   | 0.087695   | 0.087695   |   0.0 |  0.11
Other   |            | 0.01074    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190874.0 ave      190874 max      190874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190874
Ave neighs/atom = 95.437000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.962799330166, Press = 1.0245238965644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8415.0177   -8415.0177   -8494.1761   -8494.1761    306.35099    306.35099    23750.609    23750.609   -288.52101   -288.52101 
   20000   -8411.9501   -8411.9501    -8495.484    -8495.484    323.28485    323.28485    23774.014    23774.014    -2155.306    -2155.306 
Loop time of 76.2013 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.134 ns/day, 21.167 hours/ns, 13.123 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    | 76.076     | 76.076     | 76.076     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026012   | 0.026012   | 0.026012   |   0.0 |  0.03
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.088257   | 0.088257   | 0.088257   |   0.0 |  0.12
Other   |            | 0.01081    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190486.0 ave      190486 max      190486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190486
Ave neighs/atom = 95.243000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.004316094565, Press = -0.342760822207804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8411.9501   -8411.9501    -8495.484    -8495.484    323.28485    323.28485    23774.014    23774.014    -2155.306    -2155.306 
   21000   -8417.1402   -8417.1402   -8496.3664   -8496.3664    306.61377    306.61377    23781.271    23781.271   -2947.7588   -2947.7588 
Loop time of 75.0445 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.151 ns/day, 20.846 hours/ns, 13.325 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    | 74.887     | 74.887     | 74.887     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026852   | 0.026852   | 0.026852   |   0.0 |  0.04
Output  | 7.21e-05   | 7.21e-05   | 7.21e-05   |   0.0 |  0.00
Modify  | 0.11952    | 0.11952    | 0.11952    |   0.0 |  0.16
Other   |            | 0.01065    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      189846.0 ave      189846 max      189846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189846
Ave neighs/atom = 94.923000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.095494958618, Press = 1.7970886336802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8417.1402   -8417.1402   -8496.3664   -8496.3664    306.61377    306.61377    23781.271    23781.271   -2947.7588   -2947.7588 
   22000   -8410.2564   -8410.2564    -8492.315    -8492.315    317.57531    317.57531    23780.129    23780.129   -1947.8825   -1947.8825 
Loop time of 74.1341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.165 ns/day, 20.593 hours/ns, 13.489 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    | 73.988     | 73.988     | 73.988     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025811   | 0.025811   | 0.025811   |   0.0 |  0.03
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.10868    | 0.10868    | 0.10868    |   0.0 |  0.15
Other   |            | 0.01197    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      189820.0 ave      189820 max      189820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189820
Ave neighs/atom = 94.910000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.248604762005, Press = 4.25940070122497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8410.2564   -8410.2564    -8492.315    -8492.315    317.57531    317.57531    23780.129    23780.129   -1947.8825   -1947.8825 
   23000   -8415.5416   -8415.5416   -8497.8918   -8497.8918    318.70371    318.70371      23751.7      23751.7   -970.81791   -970.81791 
Loop time of 74.2141 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.164 ns/day, 20.615 hours/ns, 13.475 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    | 74.09      | 74.09      | 74.09      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025582   | 0.025582   | 0.025582   |   0.0 |  0.03
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.087648   | 0.087648   | 0.087648   |   0.0 |  0.12
Other   |            | 0.01068    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      189922.0 ave      189922 max      189922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189922
Ave neighs/atom = 94.961000
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 = 313.32161797605, Press = 5.2145871590149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8415.5416   -8415.5416   -8497.8918   -8497.8918    318.70371    318.70371      23751.7      23751.7   -970.81791   -970.81791 
   24000   -8415.5535   -8415.5535     -8495.98     -8495.98    311.25916    311.25916    23736.056    23736.056    479.02091    479.02091 
Loop time of 76.8786 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.124 ns/day, 21.355 hours/ns, 13.008 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.73      | 76.73      | 76.73      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026089   | 0.026089   | 0.026089   |   0.0 |  0.03
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.10818    | 0.10818    | 0.10818    |   0.0 |  0.14
Other   |            | 0.01392    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190706.0 ave      190706 max      190706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190706
Ave neighs/atom = 95.353000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.423284605099, Press = 3.39363541092741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8415.5535   -8415.5535     -8495.98     -8495.98    311.25916    311.25916    23736.056    23736.056    479.02091    479.02091 
   25000   -8413.6392   -8413.6392    -8495.563    -8495.563     317.0536     317.0536     23738.84     23738.84     477.1418     477.1418 
Loop time of 74.1713 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.165 ns/day, 20.603 hours/ns, 13.482 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.008     | 74.008     | 74.008     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04545    | 0.04545    | 0.04545    |   0.0 |  0.06
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.10744    | 0.10744    | 0.10744    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191206.0 ave      191206 max      191206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191206
Ave neighs/atom = 95.603000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.338631578416, Press = 3.47781108845542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8413.6392   -8413.6392    -8495.563    -8495.563     317.0536     317.0536     23738.84     23738.84     477.1418     477.1418 
   26000   -8419.3416   -8419.3416   -8497.5348   -8497.5348    302.61569    302.61569    23727.808    23727.808    694.93045    694.93045 
Loop time of 69.7467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.239 ns/day, 19.374 hours/ns, 14.338 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.603     | 69.603     | 69.603     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025556   | 0.025556   | 0.025556   |   0.0 |  0.04
Output  | 2.3e-05    | 2.3e-05    | 2.3e-05    |   0.0 |  0.00
Modify  | 0.087265   | 0.087265   | 0.087265   |   0.0 |  0.13
Other   |            | 0.03078    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191036.0 ave      191036 max      191036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191036
Ave neighs/atom = 95.518000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.224706919958, Press = 2.70740735897842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8419.3416   -8419.3416   -8497.5348   -8497.5348    302.61569    302.61569    23727.808    23727.808    694.93045    694.93045 
   27000   -8414.1756   -8414.1756   -8495.7475   -8495.7475    315.69171    315.69171    23731.524    23731.524    935.13527    935.13527 
Loop time of 69.7839 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.238 ns/day, 19.384 hours/ns, 14.330 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.659     | 69.659     | 69.659     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025875   | 0.025875   | 0.025875   |   0.0 |  0.04
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.088573   | 0.088573   | 0.088573   |   0.0 |  0.13
Other   |            | 0.01082    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191076.0 ave      191076 max      191076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191076
Ave neighs/atom = 95.538000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.169695941109, Press = 2.13560517189564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8414.1756   -8414.1756   -8495.7475   -8495.7475    315.69171    315.69171    23731.524    23731.524    935.13527    935.13527 
   28000   -8410.9618   -8410.9618   -8493.5113   -8493.5113    319.47533    319.47533    23714.879    23714.879    2578.7437    2578.7437 
Loop time of 68.9282 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.253 ns/day, 19.147 hours/ns, 14.508 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.802     | 68.802     | 68.802     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027594   | 0.027594   | 0.027594   |   0.0 |  0.04
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.087697   | 0.087697   | 0.087697   |   0.0 |  0.13
Other   |            | 0.01069    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191062.0 ave      191062 max      191062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191062
Ave neighs/atom = 95.531000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194357138681, Press = 0.756966521941198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8410.9618   -8410.9618   -8493.5113   -8493.5113    319.47533    319.47533    23714.879    23714.879    2578.7437    2578.7437 
   29000   -8416.8182   -8416.8182   -8497.3885   -8497.3885    311.81531    311.81531    23718.405    23718.405    1487.2444    1487.2444 
Loop time of 68.8517 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.255 ns/day, 19.125 hours/ns, 14.524 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.727     | 68.727     | 68.727     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025627   | 0.025627   | 0.025627   |   0.0 |  0.04
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.088273   | 0.088273   | 0.088273   |   0.0 |  0.13
Other   |            | 0.01072    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191406.0 ave      191406 max      191406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191406
Ave neighs/atom = 95.703000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.256332124649, Press = -1.74332201066443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8416.8182   -8416.8182   -8497.3885   -8497.3885    311.81531    311.81531    23718.405    23718.405    1487.2444    1487.2444 
   30000   -8414.0901   -8414.0901    -8493.925    -8493.925    308.96933    308.96933    23753.158    23753.158   -390.81967   -390.81967 
Loop time of 68.5036 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.261 ns/day, 19.029 hours/ns, 14.598 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.379     | 68.379     | 68.379     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025886   | 0.025886   | 0.025886   |   0.0 |  0.04
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.087872   | 0.087872   | 0.087872   |   0.0 |  0.13
Other   |            | 0.01078    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191448.0 ave      191448 max      191448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191448
Ave neighs/atom = 95.724000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.314859865691, Press = -1.15795560419869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8414.0901   -8414.0901    -8493.925    -8493.925    308.96933    308.96933    23753.158    23753.158   -390.81967   -390.81967 
   31000   -8415.6331   -8415.6331   -8496.3361   -8496.3361    312.32889    312.32889     23759.98     23759.98   -1193.4465   -1193.4465 
Loop time of 71.9539 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.201 ns/day, 19.987 hours/ns, 13.898 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.808     | 71.808     | 71.808     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026095   | 0.026095   | 0.026095   |   0.0 |  0.04
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.10938    | 0.10938    | 0.10938    |   0.0 |  0.15
Other   |            | 0.0107     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190510.0 ave      190510 max      190510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190510
Ave neighs/atom = 95.255000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.414393969319, Press = 0.958923264936194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8415.6331   -8415.6331   -8496.3361   -8496.3361    312.32889    312.32889     23759.98     23759.98   -1193.4465   -1193.4465 
   32000   -8411.8679   -8411.8679   -8496.2887   -8496.2887    326.71754    326.71754    23765.278    23765.278   -1503.9986   -1503.9986 
Loop time of 69.3932 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.245 ns/day, 19.276 hours/ns, 14.411 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.263     | 69.263     | 69.263     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02571    | 0.02571    | 0.02571    |   0.0 |  0.04
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.093371   | 0.093371   | 0.093371   |   0.0 |  0.13
Other   |            | 0.01073    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190404.0 ave      190404 max      190404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190404
Ave neighs/atom = 95.202000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.460777386539, Press = 1.87907327683524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8411.8679   -8411.8679   -8496.2887   -8496.2887    326.71754    326.71754    23765.278    23765.278   -1503.9986   -1503.9986 
   33000   -8420.2307   -8420.2307   -8499.2731   -8499.2731    305.90224    305.90224    23743.178    23743.178   -726.82618   -726.82618 
Loop time of 69.3162 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.246 ns/day, 19.255 hours/ns, 14.427 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.193     | 69.193     | 69.193     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025415   | 0.025415   | 0.025415   |   0.0 |  0.04
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.08732    | 0.08732    | 0.08732    |   0.0 |  0.13
Other   |            | 0.01064    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190360.0 ave      190360 max      190360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190360
Ave neighs/atom = 95.180000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.364638457359, Press = 2.47728127200246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8420.2307   -8420.2307   -8499.2731   -8499.2731    305.90224    305.90224    23743.178    23743.178   -726.82618   -726.82618 
   34000   -8414.4889   -8414.4889   -8494.5474   -8494.5474    309.83487    309.83487    23738.764    23738.764    489.92826    489.92826 
Loop time of 69.0616 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.251 ns/day, 19.184 hours/ns, 14.480 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.936     | 68.936     | 68.936     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025677   | 0.025677   | 0.025677   |   0.0 |  0.04
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.089419   | 0.089419   | 0.089419   |   0.0 |  0.13
Other   |            | 0.0107     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190696.0 ave      190696 max      190696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190696
Ave neighs/atom = 95.348000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.314594837406, Press = 2.10835394996786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8414.4889   -8414.4889   -8494.5474   -8494.5474    309.83487    309.83487    23738.764    23738.764    489.92826    489.92826 
   35000   -8419.1644   -8419.1644    -8498.071    -8498.071    305.37699    305.37699    23714.781    23714.781    1459.9608    1459.9608 
Loop time of 71.3231 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.211 ns/day, 19.812 hours/ns, 14.021 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.178     | 71.178     | 71.178     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025628   | 0.025628   | 0.025628   |   0.0 |  0.04
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.10858    | 0.10858    | 0.10858    |   0.0 |  0.15
Other   |            | 0.0108     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      190784.0 ave      190784 max      190784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190784
Ave neighs/atom = 95.392000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.222119105461, Press = 2.43523054720217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8419.1644   -8419.1644    -8498.071    -8498.071    305.37699    305.37699    23714.781    23714.781    1459.9608    1459.9608 
   36000   -8414.9271   -8414.9271   -8495.0254   -8495.0254    309.98867    309.98867     23693.01     23693.01    3872.7144    3872.7144 
Loop time of 70.7444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.221 ns/day, 19.651 hours/ns, 14.135 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.611     | 70.611     | 70.611     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025806   | 0.025806   | 0.025806   |   0.0 |  0.04
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.096535   | 0.096535   | 0.096535   |   0.0 |  0.14
Other   |            | 0.01088    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191600.0 ave      191600 max      191600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191600
Ave neighs/atom = 95.800000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.240598715733, Press = 1.24213340802521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8414.9271   -8414.9271   -8495.0254   -8495.0254    309.98867    309.98867     23693.01     23693.01    3872.7144    3872.7144 
   37000   -8414.4167   -8414.4167   -8496.2735   -8496.2735    316.79445    316.79445    23708.814    23708.814    2470.7244    2470.7244 
Loop time of 70.7954 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.220 ns/day, 19.665 hours/ns, 14.125 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.651     | 70.651     | 70.651     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025885   | 0.025885   | 0.025885   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.10769    | 0.10769    | 0.10769    |   0.0 |  0.15
Other   |            | 0.01072    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      191954.0 ave      191954 max      191954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191954
Ave neighs/atom = 95.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23743.3020633739

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0