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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.079999989271163*${_u_distance}
variable latticeconst_converted equal 4.079999989271163*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07999998927116
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000510931 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3114642103    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3114642103/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3114642103/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3114642103/(1*1*${_u_distance})
variable      V0_metal equal 67917.3114642103/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3114642103*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3114642103 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.55
  ghost atom cutoff = 7.55
  binsize = 3.775, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15589.144   -15589.144       -15720       -15720       253.15       253.15    67917.311    67917.311    2057.9751    2057.9751 
    1000   -15443.276   -15443.276   -15573.265   -15573.265     251.4737     251.4737    68660.149    68660.149   -1325.9382   -1325.9382 
Loop time of 10.6847 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.086 ns/day, 2.968 hours/ns, 93.592 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.307     | 10.307     | 10.307     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079643   | 0.079643   | 0.079643   |   0.0 |  0.75
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.27823    | 0.27823    | 0.27823    |   0.0 |  2.60
Other   |            | 0.01962    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15443.276   -15443.276   -15573.265   -15573.265     251.4737     251.4737    68660.149    68660.149   -1325.9382   -1325.9382 
    2000   -15463.254   -15463.254   -15586.882   -15586.882    239.16747    239.16747    68509.197    68509.197    647.94668    647.94668 
Loop time of 11.4681 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.534 ns/day, 3.186 hours/ns, 87.199 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.211     | 11.211     | 11.211     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059196   | 0.059196   | 0.059196   |   0.0 |  0.52
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.17828    | 0.17828    | 0.17828    |   0.0 |  1.55
Other   |            | 0.01945    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  382072 ave 382072 max 382072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382072
Ave neighs/atom = 95.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15463.254   -15463.254   -15586.882   -15586.882    239.16747    239.16747    68509.197    68509.197    647.94668    647.94668 
    3000   -15445.969   -15445.969   -15581.819   -15581.819    262.81235    262.81235    68566.098    68566.098    195.28656    195.28656 
Loop time of 12.1581 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.106 ns/day, 3.377 hours/ns, 82.250 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.821     | 11.821     | 11.821     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059594   | 0.059594   | 0.059594   |   0.0 |  0.49
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.25775    | 0.25775    | 0.25775    |   0.0 |  2.12
Other   |            | 0.01946    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  382302 ave 382302 max 382302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382302
Ave neighs/atom = 95.5755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15445.969   -15445.969   -15581.819   -15581.819    262.81235    262.81235    68566.098    68566.098    195.28656    195.28656 
    4000   -15458.233   -15458.233   -15583.992   -15583.992    243.28981    243.28981    68576.785    68576.785   -520.25892   -520.25892 
Loop time of 11.4457 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.549 ns/day, 3.179 hours/ns, 87.369 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.151     | 11.151     | 11.151     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038809   | 0.038809   | 0.038809   |   0.0 |  0.34
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.21679    | 0.21679    | 0.21679    |   0.0 |  1.89
Other   |            | 0.03944    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381336 ave 381336 max 381336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381336
Ave neighs/atom = 95.334
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15458.233   -15458.233   -15583.992   -15583.992    243.28981    243.28981    68576.785    68576.785   -520.25892   -520.25892 
    5000   -15460.743   -15460.743   -15588.645   -15588.645    247.43466    247.43466    68586.559    68586.559   -1214.4835   -1214.4835 
Loop time of 13.8444 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.241 ns/day, 3.846 hours/ns, 72.231 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.548     | 13.548     | 13.548     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059053   | 0.059053   | 0.059053   |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21796    | 0.21796    | 0.21796    |   0.0 |  1.57
Other   |            | 0.01938    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381022 ave 381022 max 381022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381022
Ave neighs/atom = 95.2555
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 = 246.042651309937, Press = 87.309681995863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15460.743   -15460.743   -15588.645   -15588.645    247.43466    247.43466    68586.559    68586.559   -1214.4835   -1214.4835 
    6000   -15449.439   -15449.439   -15586.848   -15586.848    265.82681    265.82681    68582.708    68582.708   -705.18799   -705.18799 
Loop time of 14.0586 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.146 ns/day, 3.905 hours/ns, 71.131 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.639     | 13.639     | 13.639     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11916    | 0.11916    | 0.11916    |   0.0 |  0.85
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26083    | 0.26083    | 0.26083    |   0.0 |  1.86
Other   |            | 0.03945    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380594 ave 380594 max 380594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380594
Ave neighs/atom = 95.1485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.807839975529, Press = 40.6793877222339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15449.439   -15449.439   -15586.848   -15586.848    265.82681    265.82681    68582.708    68582.708   -705.18799   -705.18799 
    7000   -15457.131   -15457.131   -15586.137   -15586.137    249.57051    249.57051    68540.541    68540.541    230.93265    230.93265 
Loop time of 13.3717 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.461 ns/day, 3.714 hours/ns, 74.785 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.091     | 13.091     | 13.091     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039035   | 0.039035   | 0.039035   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.222      | 0.222      | 0.222      |   0.0 |  1.66
Other   |            | 0.01939    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379872 ave 379872 max 379872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379872
Ave neighs/atom = 94.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.011771635534, Press = 26.8199715103132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15457.131   -15457.131   -15586.137   -15586.137    249.57051    249.57051    68540.541    68540.541    230.93265    230.93265 
    8000   -15458.333   -15458.333   -15585.087   -15585.087    245.21287    245.21287    68515.413    68515.413    905.30857    905.30857 
Loop time of 14.2136 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.079 ns/day, 3.948 hours/ns, 70.355 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.842     | 13.842     | 13.842     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039233   | 0.039233   | 0.039233   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29237    | 0.29237    | 0.29237    |   0.0 |  2.06
Other   |            | 0.03957    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380642 ave 380642 max 380642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380642
Ave neighs/atom = 95.1605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890346357942, Press = 12.7484004014952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15458.333   -15458.333   -15585.087   -15585.087    245.21287    245.21287    68515.413    68515.413    905.30857    905.30857 
    9000   -15456.757   -15456.757   -15588.393   -15588.393      254.659      254.659    68503.714    68503.714    946.89245    946.89245 
Loop time of 13.2716 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.510 ns/day, 3.687 hours/ns, 75.349 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.909     | 12.909     | 12.909     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078963   | 0.078963   | 0.078963   |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22363    | 0.22363    | 0.22363    |   0.0 |  1.69
Other   |            | 0.05978    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381330 ave 381330 max 381330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381330
Ave neighs/atom = 95.3325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.119401658208, Press = 2.37166169899256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15456.757   -15456.757   -15588.393   -15588.393      254.659      254.659    68503.714    68503.714    946.89245    946.89245 
   10000   -15448.985   -15448.985   -15584.495   -15584.495    262.15453    262.15453    68574.118    68574.118   -295.46237   -295.46237 
Loop time of 12.6938 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.806 ns/day, 3.526 hours/ns, 78.778 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.355     | 12.355     | 12.355     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039151   | 0.039151   | 0.039151   |   0.0 |  0.31
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.26091    | 0.26091    | 0.26091    |   0.0 |  2.06
Other   |            | 0.03916    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380822 ave 380822 max 380822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380822
Ave neighs/atom = 95.2055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.237371614458, Press = 0.315620713686146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15448.985   -15448.985   -15584.495   -15584.495    262.15453    262.15453    68574.118    68574.118   -295.46237   -295.46237 
   11000   -15452.278   -15452.278   -15583.316   -15583.316    253.50051    253.50051    68598.994    68598.994   -934.54889   -934.54889 
Loop time of 12.7963 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.752 ns/day, 3.555 hours/ns, 78.148 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.436     | 12.436     | 12.436     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05911    | 0.05911    | 0.05911    |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28202    | 0.28202    | 0.28202    |   0.0 |  2.20
Other   |            | 0.01947    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380168 ave 380168 max 380168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380168
Ave neighs/atom = 95.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.281491159399, Press = 2.15991428267798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15452.278   -15452.278   -15583.316   -15583.316    253.50051    253.50051    68598.994    68598.994   -934.54889   -934.54889 
   12000   -15452.242   -15452.242   -15585.951   -15585.951    258.66919    258.66919     68584.44     68584.44   -697.82993   -697.82993 
Loop time of 10.4885 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.238 ns/day, 2.913 hours/ns, 95.342 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.181     | 10.181     | 10.181     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040057   | 0.040057   | 0.040057   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24229    | 0.24229    | 0.24229    |   0.0 |  2.31
Other   |            | 0.02555    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380986 ave 380986 max 380986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380986
Ave neighs/atom = 95.2465
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.130902051162, Press = 5.10343660877834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15452.242   -15452.242   -15585.951   -15585.951    258.66919    258.66919     68584.44     68584.44   -697.82993   -697.82993 
   13000   -15453.698   -15453.698   -15586.629   -15586.629    257.16536    257.16536    68536.549    68536.549    330.88546    330.88546 
Loop time of 11.5268 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.496 ns/day, 3.202 hours/ns, 86.755 timesteps/s
70.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.154     | 11.154     | 11.154     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10904    | 0.10904    | 0.10904    |   0.0 |  0.95
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24438    | 0.24438    | 0.24438    |   0.0 |  2.12
Other   |            | 0.01966    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380320 ave 380320 max 380320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380320
Ave neighs/atom = 95.08
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.091799311387, Press = 3.36387424366622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15453.698   -15453.698   -15586.629   -15586.629    257.16536    257.16536    68536.549    68536.549    330.88546    330.88546 
   14000   -15452.946   -15452.946   -15587.317   -15587.317    259.94967    259.94967    68553.186    68553.186   -122.47052   -122.47052 
Loop time of 13.3218 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.486 ns/day, 3.700 hours/ns, 75.065 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.937     | 12.937     | 12.937     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039662   | 0.039662   | 0.039662   |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30487    | 0.30487    | 0.30487    |   0.0 |  2.29
Other   |            | 0.0398     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380694 ave 380694 max 380694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380694
Ave neighs/atom = 95.1735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.240494997685, Press = 1.71918049313161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15452.946   -15452.946   -15587.317   -15587.317    259.94967    259.94967    68553.186    68553.186   -122.47052   -122.47052 
   15000   -15455.155   -15455.155   -15586.431   -15586.431    253.96214    253.96214    68570.185    68570.185    -535.3168    -535.3168 
Loop time of 16.3002 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.301 ns/day, 4.528 hours/ns, 61.349 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.862     | 15.862     | 15.862     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059835   | 0.059835   | 0.059835   |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35855    | 0.35855    | 0.35855    |   0.0 |  2.20
Other   |            | 0.01978    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380704 ave 380704 max 380704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380704
Ave neighs/atom = 95.176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.243145158435, Press = 2.41896987644465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15455.155   -15455.155   -15586.431   -15586.431    253.96214    253.96214    68570.185    68570.185    -535.3168    -535.3168 
   16000   -15454.647   -15454.647   -15584.058   -15584.058    250.35428    250.35428    68575.464    68575.464   -389.71097   -389.71097 
Loop time of 15.7824 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.474 ns/day, 4.384 hours/ns, 63.362 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.239     | 15.239     | 15.239     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1196     | 0.1196     | 0.1196     |   0.0 |  0.76
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38443    | 0.38443    | 0.38443    |   0.0 |  2.44
Other   |            | 0.03975    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380418 ave 380418 max 380418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380418
Ave neighs/atom = 95.1045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.234599521429, Press = 4.11435145905776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15454.647   -15454.647   -15584.058   -15584.058    250.35428    250.35428    68575.464    68575.464   -389.71097   -389.71097 
   17000   -15455.472   -15455.472   -15587.648   -15587.648    255.70296    255.70296    68466.449    68466.449    1866.8139    1866.8139 
Loop time of 14.1259 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.116 ns/day, 3.924 hours/ns, 70.792 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.797     | 13.797     | 13.797     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10443    | 0.10443    | 0.10443    |   0.0 |  0.74
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20409    | 0.20409    | 0.20409    |   0.0 |  1.44
Other   |            | 0.02039    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380920 ave 380920 max 380920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380920
Ave neighs/atom = 95.23
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.263157101907, Press = 4.86845638150663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15455.472   -15455.472   -15587.648   -15587.648    255.70296    255.70296    68466.449    68466.449    1866.8139    1866.8139 
   18000   -15456.295   -15456.295   -15586.613   -15586.613       252.11       252.11    68500.367    68500.367    1089.0379    1089.0379 
Loop time of 14.0444 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.152 ns/day, 3.901 hours/ns, 71.203 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.673     | 13.673     | 13.673     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039659   | 0.039659   | 0.039659   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3122     | 0.3122     | 0.3122     |   0.0 |  2.22
Other   |            | 0.01965    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381798 ave 381798 max 381798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381798
Ave neighs/atom = 95.4495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.213342805834, Press = 1.24362267376848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15456.295   -15456.295   -15586.613   -15586.613       252.11       252.11    68500.367    68500.367    1089.0379    1089.0379 
   19000   -15451.931   -15451.931   -15584.521   -15584.521    256.50443    256.50443    68558.781    68558.781   -28.881172   -28.881172 
Loop time of 19.4448 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.443 ns/day, 5.401 hours/ns, 51.428 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19         | 19         | 19         |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039995   | 0.039995   | 0.039995   |   0.0 |  0.21
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3249     | 0.3249     | 0.3249     |   0.0 |  1.67
Other   |            | 0.07994    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  382578 ave 382578 max 382578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382578
Ave neighs/atom = 95.6445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.148696590288, Press = 0.764783392889404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15451.931   -15451.931   -15584.521   -15584.521    256.50443    256.50443    68558.781    68558.781   -28.881172   -28.881172 
   20000   -15455.524   -15455.524   -15586.143   -15586.143    252.69141    252.69141    68562.033    68562.033   -321.56832   -321.56832 
Loop time of 18.2714 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.729 ns/day, 5.075 hours/ns, 54.730 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.754     | 17.754     | 17.754     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.71
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34828    | 0.34828    | 0.34828    |   0.0 |  1.91
Other   |            | 0.03981    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380956 ave 380956 max 380956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380956
Ave neighs/atom = 95.239
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.120126236342, Press = 0.313463032153624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15455.524   -15455.524   -15586.143   -15586.143    252.69141    252.69141    68562.033    68562.033   -321.56832   -321.56832 
   21000   -15451.917   -15451.917   -15584.618   -15584.618    256.71933    256.71933    68591.156    68591.156   -817.89066   -817.89066 
Loop time of 18.1286 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.766 ns/day, 5.036 hours/ns, 55.161 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.444     | 17.444     | 17.444     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14026    | 0.14026    | 0.14026    |   0.0 |  0.77
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50462    | 0.50462    | 0.50462    |   0.0 |  2.78
Other   |            | 0.03989    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381156 ave 381156 max 381156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381156
Ave neighs/atom = 95.289
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.19276673571, Press = 2.45769798026447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15451.917   -15451.917   -15584.618   -15584.618    256.71933    256.71933    68591.156    68591.156   -817.89066   -817.89066 
   22000    -15454.83    -15454.83   -15586.543   -15586.543     254.8066     254.8066    68548.953    68548.953    38.237261    38.237261 
Loop time of 19.0672 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.531 ns/day, 5.296 hours/ns, 52.446 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.622     | 18.622     | 18.622     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12021    | 0.12021    | 0.12021    |   0.0 |  0.63
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.30511    | 0.30511    | 0.30511    |   0.0 |  1.60
Other   |            | 0.02004    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380774 ave 380774 max 380774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380774
Ave neighs/atom = 95.1935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.246064761963, Press = 3.02590009211479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -15454.83    -15454.83   -15586.543   -15586.543     254.8066     254.8066    68548.953    68548.953    38.237261    38.237261 
   23000   -15456.862   -15456.862   -15585.999   -15585.999    249.82427    249.82427    68512.222    68512.222    944.53222    944.53222 
Loop time of 19.2729 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.483 ns/day, 5.354 hours/ns, 51.886 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.729     | 18.729     | 18.729     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11981    | 0.11981    | 0.11981    |   0.0 |  0.62
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38425    | 0.38425    | 0.38425    |   0.0 |  1.99
Other   |            | 0.03976    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380650 ave 380650 max 380650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380650
Ave neighs/atom = 95.1625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.290760796481, Press = 1.95608347193114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15456.862   -15456.862   -15585.999   -15585.999    249.82427    249.82427    68512.222    68512.222    944.53222    944.53222 
   24000   -15450.822   -15450.822   -15583.206   -15583.206     256.1065     256.1065    68521.136    68521.136    961.36627    961.36627 
Loop time of 18.5674 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.653 ns/day, 5.158 hours/ns, 53.858 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.934     | 17.934     | 17.934     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14959    | 0.14959    | 0.14959    |   0.0 |  0.81
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40383    | 0.40383    | 0.40383    |   0.0 |  2.17
Other   |            | 0.07965    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380974 ave 380974 max 380974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380974
Ave neighs/atom = 95.2435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.333245370572, Press = 0.405771809846004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15450.822   -15450.822   -15583.206   -15583.206     256.1065     256.1065    68521.136    68521.136    961.36627    961.36627 
   25000    -15455.14    -15455.14   -15586.574   -15586.574    254.26874    254.26874    68526.056    68526.056    509.77433    509.77433 
Loop time of 18.0418 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.427 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.598     | 17.598     | 17.598     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10052    | 0.10052    | 0.10052    |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32401    | 0.32401    | 0.32401    |   0.0 |  1.80
Other   |            | 0.0197     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  382028 ave 382028 max 382028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382028
Ave neighs/atom = 95.507
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.311235074142, Press = -0.670538861406665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -15455.14    -15455.14   -15586.574   -15586.574    254.26874    254.26874    68526.056    68526.056    509.77433    509.77433 
   26000   -15451.617   -15451.617   -15582.912   -15582.912    253.99749    253.99749    68617.441    68617.441   -1338.9972   -1338.9972 
Loop time of 17.9697 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.808 ns/day, 4.992 hours/ns, 55.649 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.506     | 17.506     | 17.506     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079647   | 0.079647   | 0.079647   |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34409    | 0.34409    | 0.34409    |   0.0 |  1.91
Other   |            | 0.03973    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381230 ave 381230 max 381230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381230
Ave neighs/atom = 95.3075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.382009516864, Press = 0.20283170313163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15451.617   -15451.617   -15582.912   -15582.912    253.99749    253.99749    68617.441    68617.441   -1338.9972   -1338.9972 
   27000   -15450.778   -15450.778   -15582.407   -15582.407    254.64573    254.64573    68629.494    68629.494   -1473.9156   -1473.9156 
Loop time of 17.5654 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.919 ns/day, 4.879 hours/ns, 56.930 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.113     | 17.113     | 17.113     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099613   | 0.099613   | 0.099613   |   0.0 |  0.57
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.33368    | 0.33368    | 0.33368    |   0.0 |  1.90
Other   |            | 0.01938    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380878 ave 380878 max 380878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380878
Ave neighs/atom = 95.2195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360531694973, Press = 1.04252648636145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15450.778   -15450.778   -15582.407   -15582.407    254.64573    254.64573    68629.494    68629.494   -1473.9156   -1473.9156 
   28000   -15455.529   -15455.529   -15586.512   -15586.512    253.39543    253.39543    68535.934    68535.934    279.68367    279.68367 
Loop time of 18.4483 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.683 ns/day, 5.125 hours/ns, 54.206 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.905     | 17.905     | 17.905     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099649   | 0.099649   | 0.099649   |   0.0 |  0.54
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42377    | 0.42377    | 0.42377    |   0.0 |  2.30
Other   |            | 0.01976    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379862 ave 379862 max 379862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379862
Ave neighs/atom = 94.9655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.386281343731, Press = 1.50222781001472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15455.529   -15455.529   -15586.512   -15586.512    253.39543    253.39543    68535.934    68535.934    279.68367    279.68367 
   29000    -15451.75    -15451.75   -15583.284   -15583.284    254.46194    254.46194    68541.995    68541.995    456.37796    456.37796 
Loop time of 17.6912 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.884 ns/day, 4.914 hours/ns, 56.525 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.247     | 17.247     | 17.247     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039555   | 0.039555   | 0.039555   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36476    | 0.36476    | 0.36476    |   0.0 |  2.06
Other   |            | 0.03985    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381778 ave 381778 max 381778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381778
Ave neighs/atom = 95.4445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.396821744579, Press = 0.970893594751304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -15451.75    -15451.75   -15583.284   -15583.284    254.46194    254.46194    68541.995    68541.995    456.37796    456.37796 
   30000   -15453.793   -15453.793   -15586.023   -15586.023    255.80694    255.80694    68509.786    68509.786    933.94745    933.94745 
Loop time of 17.4085 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.963 ns/day, 4.836 hours/ns, 57.443 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.708     | 16.708     | 16.708     |   0.0 | 95.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12       | 0.12       | 0.12       |   0.0 |  0.69
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52093    | 0.52093    | 0.52093    |   0.0 |  2.99
Other   |            | 0.05985    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381686 ave 381686 max 381686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381686
Ave neighs/atom = 95.4215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.411324686623, Press = 0.331529322164166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15453.793   -15453.793   -15586.023   -15586.023    255.80694    255.80694    68509.786    68509.786    933.94745    933.94745 
   31000   -15456.784   -15456.784   -15586.835   -15586.835    251.59271    251.59271    68612.869    68612.869    -1582.562    -1582.562 
Loop time of 17.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.936 ns/day, 4.862 hours/ns, 57.133 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.966     | 16.966     | 16.966     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074535   | 0.074535   | 0.074535   |   0.0 |  0.43
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.40286    | 0.40286    | 0.40286    |   0.0 |  2.30
Other   |            | 0.05995    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  382046 ave 382046 max 382046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382046
Ave neighs/atom = 95.5115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.403588282392, Press = -1.15414728570357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15456.784   -15456.784   -15586.835   -15586.835    251.59271    251.59271    68612.869    68612.869    -1582.562    -1582.562 
   32000   -15458.042   -15458.042   -15588.287   -15588.287    251.96819    251.96819    68631.745    68631.745   -2126.6068   -2126.6068 
Loop time of 16.3223 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.293 ns/day, 4.534 hours/ns, 61.266 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.905     | 15.905     | 15.905     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062701   | 0.062701   | 0.062701   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26474    | 0.26474    | 0.26474    |   0.0 |  1.62
Other   |            | 0.09017    |            |       |  0.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379354 ave 379354 max 379354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379354
Ave neighs/atom = 94.8385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.362633046249, Press = 1.03214088989302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15458.042   -15458.042   -15588.287   -15588.287    251.96819    251.96819    68631.745    68631.745   -2126.6068   -2126.6068 
   33000   -15456.837   -15456.837   -15587.743   -15587.743     253.2464     253.2464    68555.153    68555.153   -316.77627   -316.77627 
Loop time of 16.3158 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.295 ns/day, 4.532 hours/ns, 61.290 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.851     | 15.851     | 15.851     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060058   | 0.060058   | 0.060058   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34449    | 0.34449    | 0.34449    |   0.0 |  2.11
Other   |            | 0.05983    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  379226 ave 379226 max 379226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 379226
Ave neighs/atom = 94.8065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.323902907141, Press = 1.63005366792817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15456.837   -15456.837   -15587.743   -15587.743     253.2464     253.2464    68555.153    68555.153   -316.77627   -316.77627 
   34000   -15452.788   -15452.788   -15583.855   -15583.855    253.55898    253.55898    68543.196    68543.196    363.04974    363.04974 
Loop time of 13.7165 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.299 ns/day, 3.810 hours/ns, 72.905 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.391     | 13.391     | 13.391     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060192   | 0.060192   | 0.060192   |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24504    | 0.24504    | 0.24504    |   0.0 |  1.79
Other   |            | 0.01981    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380734 ave 380734 max 380734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380734
Ave neighs/atom = 95.1835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.319484819253, Press = 1.61835014237639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15452.788   -15452.788   -15583.855   -15583.855    253.55898    253.55898    68543.196    68543.196    363.04974    363.04974 
   35000    -15453.57    -15453.57   -15585.165   -15585.165    254.57989    254.57989    68536.649    68536.649    428.88149    428.88149 
Loop time of 14.9283 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.788 ns/day, 4.147 hours/ns, 66.987 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.65      | 14.65      | 14.65      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039351   | 0.039351   | 0.039351   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21894    | 0.21894    | 0.21894    |   0.0 |  1.47
Other   |            | 0.01958    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381222 ave 381222 max 381222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381222
Ave neighs/atom = 95.3055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.302554190651, Press = 0.919105554021981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -15453.57    -15453.57   -15585.165   -15585.165    254.57989    254.57989    68536.649    68536.649    428.88149    428.88149 
   36000   -15456.597   -15456.597   -15586.409   -15586.409    251.12953    251.12953    68513.778    68513.778    840.97005    840.97005 
Loop time of 14.4748 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.969 ns/day, 4.021 hours/ns, 69.086 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.089     | 14.089     | 14.089     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079962   | 0.079962   | 0.079962   |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28545    | 0.28545    | 0.28545    |   0.0 |  1.97
Other   |            | 0.01999    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381090 ave 381090 max 381090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381090
Ave neighs/atom = 95.2725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.240410259214, Press = 0.558961278094142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15456.597   -15456.597   -15586.409   -15586.409    251.12953    251.12953    68513.778    68513.778    840.97005    840.97005 
   37000    -15453.22    -15453.22   -15585.009   -15585.009    254.95383    254.95383    68588.188    68588.188   -731.58866   -731.58866 
Loop time of 15.5425 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.559 ns/day, 4.317 hours/ns, 64.340 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.167     | 15.167     | 15.167     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090178   | 0.090178   | 0.090178   |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26518    | 0.26518    | 0.26518    |   0.0 |  1.71
Other   |            | 0.01979    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  381298 ave 381298 max 381298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 381298
Ave neighs/atom = 95.3245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.2367259197, Press = -0.58894135794402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -15453.22    -15453.22   -15585.009   -15585.009    254.95383    254.95383    68588.188    68588.188   -731.58866   -731.58866 
   38000    -15452.31    -15452.31   -15582.837   -15582.837    252.51381    252.51381    68621.511    68621.511   -1454.8017   -1454.8017 
Loop time of 12.9745 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.659 ns/day, 3.604 hours/ns, 77.074 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.573     | 12.573     | 12.573     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039455   | 0.039455   | 0.039455   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3221     | 0.3221     | 0.3221     |   0.0 |  2.48
Other   |            | 0.03989    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  380330 ave 380330 max 380330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 380330
Ave neighs/atom = 95.0825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68553.0804022362

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0