# 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 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


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 47175.6294254851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6294254851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47175.629    47175.629    3664.9577    3664.9577 
    1000   -13827.921   -13827.921   -13993.569   -13993.569    320.45756    320.45756    48028.204    48028.204   -1241.1991   -1241.1991 
Loop time of 94.7226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.912 ns/day, 26.312 hours/ns, 10.557 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    | 94.482     | 94.482     | 94.482     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039718   | 0.039718   | 0.039718   |   0.0 |  0.04
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.18126    | 0.18126    | 0.18126    |   0.0 |  0.19
Other   |            | 0.01969    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13827.921   -13827.921   -13993.569   -13993.569    320.45756    320.45756    48028.204    48028.204   -1241.1991   -1241.1991 
    2000   -13839.016   -13839.016   -14001.672   -14001.672    314.66873    314.66873    47992.242    47992.242   -1071.7593   -1071.7593 
Loop time of 86.6434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.997 ns/day, 24.068 hours/ns, 11.542 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.32      | 86.32      | 86.32      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05942    | 0.05942    | 0.05942    |   0.0 |  0.07
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.24431    | 0.24431    | 0.24431    |   0.0 |  0.28
Other   |            | 0.01976    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      438872.0 ave      438872 max      438872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438872
Ave neighs/atom = 109.71800
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13839.016   -13839.016   -14001.672   -14001.672    314.66873    314.66873    47992.242    47992.242   -1071.7593   -1071.7593 
    3000   -13835.771   -13835.771   -14001.546   -14001.546    320.70365    320.70365    47954.874    47954.874     240.8538     240.8538 
Loop time of 85.4044 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.012 ns/day, 23.723 hours/ns, 11.709 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.017     | 85.017     | 85.017     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075615   | 0.075615   | 0.075615   |   0.0 |  0.09
Output  | 5.24e-05   | 5.24e-05   | 5.24e-05   |   0.0 |  0.00
Modify  | 0.26921    | 0.26921    | 0.26921    |   0.0 |  0.32
Other   |            | 0.04228    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      439518.0 ave      439518 max      439518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439518
Ave neighs/atom = 109.87950
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13835.771   -13835.771   -14001.546   -14001.546    320.70365    320.70365    47954.874    47954.874     240.8538     240.8538 
    4000   -13835.538   -13835.538   -13997.886   -13997.886    314.07445    314.07445    47999.191    47999.191   -776.20434   -776.20434 
Loop time of 87.0144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.171 hours/ns, 11.492 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.769     | 86.769     | 86.769     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039335   | 0.039335   | 0.039335   |   0.0 |  0.05
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.18585    | 0.18585    | 0.18585    |   0.0 |  0.21
Other   |            | 0.01968    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441022.0 ave      441022 max      441022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441022
Ave neighs/atom = 110.25550
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13835.538   -13835.538   -13997.886   -13997.886    314.07445    314.07445    47999.191    47999.191   -776.20434   -776.20434 
    5000   -13839.845   -13839.845   -13996.818   -13996.818    303.67417    303.67417    47969.938    47969.938    163.71638    163.71638 
Loop time of 84.2388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.400 hours/ns, 11.871 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.975     | 83.975     | 83.975     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039825   | 0.039825   | 0.039825   |   0.0 |  0.05
Output  | 4.24e-05   | 4.24e-05   | 4.24e-05   |   0.0 |  0.00
Modify  | 0.20381    | 0.20381    | 0.20381    |   0.0 |  0.24
Other   |            | 0.01975    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      439254.0 ave      439254 max      439254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439254
Ave neighs/atom = 109.81350
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 = 312.886415525256, Press = -328.473816275181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13839.845   -13839.845   -13996.818   -13996.818    303.67417    303.67417    47969.938    47969.938    163.71638    163.71638 
    6000   -13832.257   -13832.257   -13998.425   -13998.425    321.46281    321.46281    47949.822    47949.822    792.22316    792.22316 
Loop time of 85.6746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.008 ns/day, 23.799 hours/ns, 11.672 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.406     | 85.406     | 85.406     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040811   | 0.040811   | 0.040811   |   0.0 |  0.05
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.18859    | 0.18859    | 0.18859    |   0.0 |  0.22
Other   |            | 0.03948    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      440820.0 ave      440820 max      440820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440820
Ave neighs/atom = 110.20500
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 = 312.488081553714, Press = -5.77662458798518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13832.257   -13832.257   -13998.425   -13998.425    321.46281    321.46281    47949.822    47949.822    792.22316    792.22316 
    7000   -13839.916   -13839.916   -13998.644   -13998.644    307.07113    307.07113    47990.871    47990.871   -555.10457   -555.10457 
Loop time of 83.9013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.306 hours/ns, 11.919 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.621     | 83.621     | 83.621     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059181   | 0.059181   | 0.059181   |   0.0 |  0.07
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20213    | 0.20213    | 0.20213    |   0.0 |  0.24
Other   |            | 0.01941    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441252.0 ave      441252 max      441252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441252
Ave neighs/atom = 110.31300
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 = 312.919461787046, Press = 6.3344314287393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13839.916   -13839.916   -13998.644   -13998.644    307.07113    307.07113    47990.871    47990.871   -555.10457   -555.10457 
    8000   -13838.151   -13838.151   -13998.326   -13998.326    309.87025    309.87025    48025.588    48025.588   -1624.4252   -1624.4252 
Loop time of 85.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.776 hours/ns, 11.683 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.281     | 85.281     | 85.281     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059341   | 0.059341   | 0.059341   |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23177    | 0.23177    | 0.23177    |   0.0 |  0.27
Other   |            | 0.01961    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      439710.0 ave      439710 max      439710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439710
Ave neighs/atom = 109.92750
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 = 313.081594634432, Press = -29.1114097650707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13838.151   -13838.151   -13998.326   -13998.326    309.87025    309.87025    48025.588    48025.588   -1624.4252   -1624.4252 
    9000   -13831.937   -13831.937   -13994.099   -13994.099    313.71151    313.71151    47901.848    47901.848    2548.8763    2548.8763 
Loop time of 88.2503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.979 ns/day, 24.514 hours/ns, 11.331 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.94      | 87.94      | 87.94      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077234   | 0.077234   | 0.077234   |   0.0 |  0.09
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.21388    | 0.21388    | 0.21388    |   0.0 |  0.24
Other   |            | 0.01937    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      438798.0 ave      438798 max      438798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438798
Ave neighs/atom = 109.69950
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 = 313.445855528386, Press = -2.21842419198745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13831.937   -13831.937   -13994.099   -13994.099    313.71151    313.71151    47901.848    47901.848    2548.8763    2548.8763 
   10000   -13838.576   -13838.576   -13999.095   -13999.095    310.53421    310.53421    47969.812    47969.812   -35.988186   -35.988186 
Loop time of 85.9687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.005 ns/day, 23.880 hours/ns, 11.632 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.7       | 85.7       | 85.7       |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039984   | 0.039984   | 0.039984   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.20921    | 0.20921    | 0.20921    |   0.0 |  0.24
Other   |            | 0.01971    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      442720.0 ave      442720 max      442720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442720
Ave neighs/atom = 110.68000
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 = 313.656547844449, Press = 1.43518503971338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13838.576   -13838.576   -13999.095   -13999.095    310.53421    310.53421    47969.812    47969.812   -35.988186   -35.988186 
   11000   -13834.685   -13834.685   -13995.175   -13995.175    310.48053    310.48053    48005.272    48005.272   -661.75464   -661.75464 
Loop time of 84.4436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.457 hours/ns, 11.842 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.191     | 84.191     | 84.191     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040289   | 0.040289   | 0.040289   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.19257    | 0.19257    | 0.19257    |   0.0 |  0.23
Other   |            | 0.01959    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      440382.0 ave      440382 max      440382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440382
Ave neighs/atom = 110.09550
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 = 313.703433767135, Press = -4.67224659934425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.685   -13834.685   -13995.175   -13995.175    310.48053    310.48053    48005.272    48005.272   -661.75464   -661.75464 
   12000   -13835.919   -13835.919   -13997.005   -13997.005    311.63213    311.63213    47956.231    47956.231    524.93758    524.93758 
Loop time of 84.6646 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.518 hours/ns, 11.811 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.391     | 84.391     | 84.391     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039758   | 0.039758   | 0.039758   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.21398    | 0.21398    | 0.21398    |   0.0 |  0.25
Other   |            | 0.01941    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      439726.0 ave      439726 max      439726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439726
Ave neighs/atom = 109.93150
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 = 313.382124326176, Press = -4.99843557297811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13835.919   -13835.919   -13997.005   -13997.005    311.63213    311.63213    47956.231    47956.231    524.93758    524.93758 
   13000     -13837.7     -13837.7   -13999.173   -13999.173     312.3806     312.3806    47966.824    47966.824    40.010047    40.010047 
Loop time of 81.6735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.058 ns/day, 22.687 hours/ns, 12.244 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    | 81.394     | 81.394     | 81.394     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039498   | 0.039498   | 0.039498   |   0.0 |  0.05
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.22022    | 0.22022    | 0.22022    |   0.0 |  0.27
Other   |            | 0.01969    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441046.0 ave      441046 max      441046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441046
Ave neighs/atom = 110.26150
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 = 313.374897036218, Press = 1.02737287617815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -13837.7     -13837.7   -13999.173   -13999.173     312.3806     312.3806    47966.824    47966.824    40.010047    40.010047 
   14000   -13835.672   -13835.672   -13995.554   -13995.554     309.3022     309.3022    48020.542    48020.542   -1005.1784   -1005.1784 
Loop time of 81.8718 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.055 ns/day, 22.742 hours/ns, 12.214 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    | 81.624     | 81.624     | 81.624     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049564   | 0.049564   | 0.049564   |   0.0 |  0.06
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.17832    | 0.17832    | 0.17832    |   0.0 |  0.22
Other   |            | 0.01982    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      440816.0 ave      440816 max      440816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440816
Ave neighs/atom = 110.20400
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 = 313.496570928548, Press = -4.30872449537882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13835.672   -13835.672   -13995.554   -13995.554     309.3022     309.3022    48020.542    48020.542   -1005.1784   -1005.1784 
   15000   -13837.661   -13837.661   -13996.219   -13996.219    306.74162    306.74162    47910.896    47910.896    2039.5545    2039.5545 
Loop time of 82.3015 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.862 hours/ns, 12.150 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    | 82.065     | 82.065     | 82.065     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039465   | 0.039465   | 0.039465   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.17727    | 0.17727    | 0.17727    |   0.0 |  0.22
Other   |            | 0.01953    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      439104.0 ave      439104 max      439104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439104
Ave neighs/atom = 109.77600
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 = 313.574566550376, Press = -5.72340804786748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13837.661   -13837.661   -13996.219   -13996.219    306.74162    306.74162    47910.896    47910.896    2039.5545    2039.5545 
   16000   -13834.947   -13834.947    -13996.89    -13996.89    313.28919    313.28919    47956.478    47956.478    717.95655    717.95655 
Loop time of 83.9089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.308 hours/ns, 11.918 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.621     | 83.621     | 83.621     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039763   | 0.039763   | 0.039763   |   0.0 |  0.05
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.228      | 0.228      | 0.228      |   0.0 |  0.27
Other   |            | 0.02013    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      442720.0 ave      442720 max      442720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442720
Ave neighs/atom = 110.68000
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 = 313.527124568502, Press = 3.2855680294771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13834.947   -13834.947    -13996.89    -13996.89    313.28919    313.28919    47956.478    47956.478    717.95655    717.95655 
   17000   -13840.071   -13840.071   -13999.386   -13999.386    308.20562    308.20562    47986.132    47986.132   -563.63027   -563.63027 
Loop time of 80.6188 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.072 ns/day, 22.394 hours/ns, 12.404 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.371     | 80.371     | 80.371     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040461   | 0.040461   | 0.040461   |   0.0 |  0.05
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.16803    | 0.16803    | 0.16803    |   0.0 |  0.21
Other   |            | 0.0396     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441066.0 ave      441066 max      441066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441066
Ave neighs/atom = 110.26650
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 = 313.645594742817, Press = -2.15310101686421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13840.071   -13840.071   -13999.386   -13999.386    308.20562    308.20562    47986.132    47986.132   -563.63027   -563.63027 
   18000   -13835.808   -13835.808   -14000.578   -14000.578    318.75892    318.75892    47960.302    47960.302    155.83718    155.83718 
Loop time of 80.9833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.067 ns/day, 22.495 hours/ns, 12.348 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.73      | 80.73      | 80.73      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039824   | 0.039824   | 0.039824   |   0.0 |  0.05
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.18721    | 0.18721    | 0.18721    |   0.0 |  0.23
Other   |            | 0.0258     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      440100.0 ave      440100 max      440100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440100
Ave neighs/atom = 110.02500
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 = 313.732962515757, Press = -2.74282435726188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13835.808   -13835.808   -14000.578   -14000.578    318.75892    318.75892    47960.302    47960.302    155.83718    155.83718 
   19000   -13840.516   -13840.516    -14001.91    -14001.91    312.22763    312.22763    47952.826    47952.826    164.62302    164.62302 
Loop time of 82.7314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.044 ns/day, 22.981 hours/ns, 12.087 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.464     | 82.464     | 82.464     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059645   | 0.059645   | 0.059645   |   0.0 |  0.07
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.18813    | 0.18813    | 0.18813    |   0.0 |  0.23
Other   |            | 0.01983    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      440574.0 ave      440574 max      440574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440574
Ave neighs/atom = 110.14350
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 = 313.731870801395, Press = 0.946053452808672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13840.516   -13840.516    -14001.91    -14001.91    312.22763    312.22763    47952.826    47952.826    164.62302    164.62302 
   20000   -13833.482   -13833.482   -13997.281   -13997.281    316.88029    316.88029    48022.935    48022.935    -1277.305    -1277.305 
Loop time of 81.5805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.059 ns/day, 22.661 hours/ns, 12.258 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    | 81.288     | 81.288     | 81.288     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039674   | 0.039674   | 0.039674   |   0.0 |  0.05
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.23386    | 0.23386    | 0.23386    |   0.0 |  0.29
Other   |            | 0.01938    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441066.0 ave      441066 max      441066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441066
Ave neighs/atom = 110.26650
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 = 313.649865431616, Press = -1.80237291040563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13833.482   -13833.482   -13997.281   -13997.281    316.88029    316.88029    48022.935    48022.935    -1277.305    -1277.305 
   21000   -13840.257   -13840.257   -13998.457   -13998.457    306.04794    306.04794      47924.9      47924.9    1335.9005    1335.9005 
Loop time of 82.0437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.790 hours/ns, 12.189 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.792     | 81.792     | 81.792     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039853   | 0.039853   | 0.039853   |   0.0 |  0.05
Output  | 6.99e-05   | 6.99e-05   | 6.99e-05   |   0.0 |  0.00
Modify  | 0.19274    | 0.19274    | 0.19274    |   0.0 |  0.23
Other   |            | 0.01931    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      438866.0 ave      438866 max      438866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438866
Ave neighs/atom = 109.71650
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 = 313.546011731248, Press = -3.15814590375982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13840.257   -13840.257   -13998.457   -13998.457    306.04794    306.04794      47924.9      47924.9    1335.9005    1335.9005 
   22000   -13833.763   -13833.763   -14001.062   -14001.062    323.65133    323.65133    47929.284    47929.284     1136.102     1136.102 
Loop time of 76.2613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.133 ns/day, 21.184 hours/ns, 13.113 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.95      | 75.95      | 75.95      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039704   | 0.039704   | 0.039704   |   0.0 |  0.05
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.2511     | 0.2511     | 0.2511     |   0.0 |  0.33
Other   |            | 0.02006    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      442062.0 ave      442062 max      442062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442062
Ave neighs/atom = 110.51550
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 = 313.541068340452, Press = 4.04618127054044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13833.763   -13833.763   -14001.062   -14001.062    323.65133    323.65133    47929.284    47929.284     1136.102     1136.102 
   23000   -13842.965   -13842.965   -14001.649   -14001.649    306.98486    306.98486    48010.829    48010.829   -1506.6729   -1506.6729 
Loop time of 75.6723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.142 ns/day, 21.020 hours/ns, 13.215 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.443     | 75.443     | 75.443     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039755   | 0.039755   | 0.039755   |   0.0 |  0.05
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.16832    | 0.16832    | 0.16832    |   0.0 |  0.22
Other   |            | 0.02152    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441758.0 ave      441758 max      441758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441758
Ave neighs/atom = 110.43950
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 = 313.430636545562, Press = -0.472285313885958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13842.965   -13842.965   -14001.649   -14001.649    306.98486    306.98486    48010.829    48010.829   -1506.6729   -1506.6729 
   24000   -13837.863   -13837.863   -13999.387   -13999.387    312.47862    312.47862    47948.178    47948.178    581.19961    581.19961 
Loop time of 75.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.146 ns/day, 20.951 hours/ns, 13.258 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.195     | 75.195     | 75.195     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040068   | 0.040068   | 0.040068   |   0.0 |  0.05
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16878    | 0.16878    | 0.16878    |   0.0 |  0.22
Other   |            | 0.01975    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      439072.0 ave      439072 max      439072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439072
Ave neighs/atom = 109.76800
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 = 313.397501500002, Press = -3.27619866139774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13837.863   -13837.863   -13999.387   -13999.387    312.47862    312.47862    47948.178    47948.178    581.19961    581.19961 
   25000   -13840.473   -13840.473    -13998.56    -13998.56    305.82922    305.82922    47928.227    47928.227    1006.2268    1006.2268 
Loop time of 75.9122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.087 hours/ns, 13.173 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.665     | 75.665     | 75.665     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039326   | 0.039326   | 0.039326   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18873    | 0.18873    | 0.18873    |   0.0 |  0.25
Other   |            | 0.01942    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441170.0 ave      441170 max      441170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441170
Ave neighs/atom = 110.29250
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 = 313.366618312159, Press = 0.587515116774458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13840.473   -13840.473    -13998.56    -13998.56    305.82922    305.82922    47928.227    47928.227    1006.2268    1006.2268 
   26000   -13835.948   -13835.948   -13996.167   -13996.167    309.95476    309.95476    48016.357    48016.357   -1060.2003   -1060.2003 
Loop time of 73.3476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.374 hours/ns, 13.634 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.092     | 73.092     | 73.092     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048087   | 0.048087   | 0.048087   |   0.0 |  0.07
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.18742    | 0.18742    | 0.18742    |   0.0 |  0.26
Other   |            | 0.01973    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      441896.0 ave      441896 max      441896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441896
Ave neighs/atom = 110.47400
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
47972.9253584031

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0