# 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 2.855324655771256*${_u_distance}
variable latticeconst_converted equal 2.855324655771256*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532465577126
Lattice spacing in x,y,z = 2.85532 2.85532 2.85532
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000334024 secs

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

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1161097207    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*1*${_u_distance})
variable      V0_metal equal 23279.1161097207/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1161097207*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1161097207 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8174.2907   -8174.2907   -8244.8702   -8244.8702       273.15       273.15    23279.116    23279.116    3238.3369    3238.3369 
    1000    -8099.708    -8099.708    -8164.741    -8164.741    251.68433    251.68433    23390.613    23390.613   -2461.3288   -2461.3288 
Loop time of 15.7616 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.482 ns/day, 4.378 hours/ns, 63.445 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    | 15.553     | 15.553     | 15.553     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075066   | 0.075066   | 0.075066   |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.12037    | 0.12037    | 0.12037    |   0.0 |  0.76
Other   |            | 0.01298    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8099.708    -8099.708    -8164.741    -8164.741    251.68433    251.68433    23390.613    23390.613   -2461.3288   -2461.3288 
    2000   -8099.5294   -8099.5294   -8172.5194   -8172.5194    282.47917    282.47917    23393.169    23393.169   -3126.2799   -3126.2799 
Loop time of 16.3693 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.278 ns/day, 4.547 hours/ns, 61.090 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    | 16.157     | 16.157     | 16.157     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033761   | 0.033761   | 0.033761   |   0.0 |  0.21
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.1647     | 0.1647     | 0.1647     |   0.0 |  1.01
Other   |            | 0.01372    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5429 ave 5429 max 5429 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:  277656 ave 277656 max 277656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277656
Ave neighs/atom = 138.828
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8099.5294   -8099.5294   -8172.5194   -8172.5194    282.47917    282.47917    23393.169    23393.169   -3126.2799   -3126.2799 
    3000   -8100.4561   -8100.4561   -8165.8063   -8165.8063    252.91208    252.91208    23356.227    23356.227    18.140557    18.140557 
Loop time of 16.2486 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.317 ns/day, 4.513 hours/ns, 61.544 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    | 16.017     | 16.017     | 16.017     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074477   | 0.074477   | 0.074477   |   0.0 |  0.46
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12387    | 0.12387    | 0.12387    |   0.0 |  0.76
Other   |            | 0.03331    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276566 ave 276566 max 276566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276566
Ave neighs/atom = 138.283
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8100.4561   -8100.4561   -8165.8063   -8165.8063    252.91208    252.91208    23356.227    23356.227    18.140557    18.140557 
    4000   -8098.8367   -8098.8367   -8169.6473   -8169.6473    274.04445    274.04445    23382.028    23382.028   -2020.2372   -2020.2372 
Loop time of 15.5379 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.561 ns/day, 4.316 hours/ns, 64.359 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.368     | 15.368     | 15.368     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054125   | 0.054125   | 0.054125   |   0.0 |  0.35
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.10279    | 0.10279    | 0.10279    |   0.0 |  0.66
Other   |            | 0.01291    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  277206 ave 277206 max 277206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277206
Ave neighs/atom = 138.603
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8098.8367   -8098.8367   -8169.6473   -8169.6473    274.04445    274.04445    23382.028    23382.028   -2020.2372   -2020.2372 
    5000   -8101.2871   -8101.2871   -8169.1609   -8169.1609    262.67869    262.67869    23363.083    23363.083   -306.33182   -306.33182 
Loop time of 18.8451 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.585 ns/day, 5.235 hours/ns, 53.064 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.522     | 18.522     | 18.522     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11391    | 0.11391    | 0.11391    |   0.0 |  0.60
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16614    | 0.16614    | 0.16614    |   0.0 |  0.88
Other   |            | 0.04316    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 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:  276788 ave 276788 max 276788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276788
Ave neighs/atom = 138.394
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 = 274.858805786988, Press = 316.097171053753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8101.2871   -8101.2871   -8169.1609   -8169.1609    262.67869    262.67869    23363.083    23363.083   -306.33182   -306.33182 
    6000   -8098.6066   -8098.6066   -8170.4441   -8170.4441    278.01859    278.01859    23369.812    23369.812   -979.42857   -979.42857 
Loop time of 17.8442 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.842 ns/day, 4.957 hours/ns, 56.041 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    | 17.51      | 17.51      | 17.51      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073995   | 0.073995   | 0.073995   |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22746    | 0.22746    | 0.22746    |   0.0 |  1.27
Other   |            | 0.03279    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276564 ave 276564 max 276564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276564
Ave neighs/atom = 138.282
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 = 272.225565234443, Press = 38.0965708816958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8098.6066   -8098.6066   -8170.4441   -8170.4441    278.01859    278.01859    23369.812    23369.812   -979.42857   -979.42857 
    7000   -8102.6445   -8102.6445   -8173.6103   -8173.6103    274.64505    274.64505    23384.868    23384.868   -1993.8099   -1993.8099 
Loop time of 17.5191 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.932 ns/day, 4.866 hours/ns, 57.080 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.225     | 17.225     | 17.225     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054202   | 0.054202   | 0.054202   |   0.0 |  0.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22723    | 0.22723    | 0.22723    |   0.0 |  1.30
Other   |            | 0.01313    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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:  277050 ave 277050 max 277050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277050
Ave neighs/atom = 138.525
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 = 272.059219339836, Press = -0.968217276363743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8102.6445   -8102.6445   -8173.6103   -8173.6103    274.64505    274.64505    23384.868    23384.868   -1993.8099   -1993.8099 
    8000   -8099.9802   -8099.9802   -8170.3954   -8170.3954    272.51417    272.51417    23378.114    23378.114   -1561.7895   -1561.7895 
Loop time of 18.9325 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.564 ns/day, 5.259 hours/ns, 52.819 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.714     | 18.714     | 18.714     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054586   | 0.054586   | 0.054586   |   0.0 |  0.29
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14977    | 0.14977    | 0.14977    |   0.0 |  0.79
Other   |            | 0.01403    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 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:  276052 ave 276052 max 276052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276052
Ave neighs/atom = 138.026
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 = 272.442711822753, Press = -18.4207748060963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8099.9802   -8099.9802   -8170.3954   -8170.3954    272.51417    272.51417    23378.114    23378.114   -1561.7895   -1561.7895 
    9000   -8096.9364   -8096.9364   -8171.0967   -8171.0967    287.00802    287.00802    23342.479    23342.479    734.87762    734.87762 
Loop time of 18.2064 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.746 ns/day, 5.057 hours/ns, 54.926 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.013     | 18.013     | 18.013     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05548    | 0.05548    | 0.05548    |   0.0 |  0.30
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.11967    | 0.11967    | 0.11967    |   0.0 |  0.66
Other   |            | 0.01835    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5468 ave 5468 max 5468 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:  276746 ave 276746 max 276746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276746
Ave neighs/atom = 138.373
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 = 272.828620498139, Press = -4.59748179155819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8096.9364   -8096.9364   -8171.0967   -8171.0967    287.00802    287.00802    23342.479    23342.479    734.87762    734.87762 
   10000   -8100.7695   -8100.7695   -8170.6775   -8170.6775    270.55136    270.55136    23310.917    23310.917    2967.4024    2967.4024 
Loop time of 16.2239 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.325 ns/day, 4.507 hours/ns, 61.638 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.923     | 15.923     | 15.923     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095347   | 0.095347   | 0.095347   |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15188    | 0.15188    | 0.15188    |   0.0 |  0.94
Other   |            | 0.05409    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  277046 ave 277046 max 277046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277046
Ave neighs/atom = 138.523
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 = 272.681990303325, Press = 15.165565966219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8100.7695   -8100.7695   -8170.6775   -8170.6775    270.55136    270.55136    23310.917    23310.917    2967.4024    2967.4024 
   11000   -8098.6713   -8098.6713   -8170.3706   -8170.3706    277.48379    277.48379    23332.154    23332.154    1365.4315    1365.4315 
Loop time of 16.6363 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.193 ns/day, 4.621 hours/ns, 60.109 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    | 16.309     | 16.309     | 16.309     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13506    | 0.13506    | 0.13506    |   0.0 |  0.81
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17902    | 0.17902    | 0.17902    |   0.0 |  1.08
Other   |            | 0.01356    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 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:  277470 ave 277470 max 277470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277470
Ave neighs/atom = 138.735
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 = 272.813914717066, Press = 15.4988301557062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8098.6713   -8098.6713   -8170.3706   -8170.3706    277.48379    277.48379    23332.154    23332.154    1365.4315    1365.4315 
   12000   -8098.1931   -8098.1931    -8171.355    -8171.355    283.14409    283.14409    23352.829    23352.829    -72.52044    -72.52044 
Loop time of 16.2849 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.306 ns/day, 4.524 hours/ns, 61.407 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    | 15.968     | 15.968     | 15.968     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074865   | 0.074865   | 0.074865   |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.18878    | 0.18878    | 0.18878    |   0.0 |  1.16
Other   |            | 0.05313    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 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:  277212 ave 277212 max 277212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277212
Ave neighs/atom = 138.606
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 = 272.968476673491, Press = 11.6368432334011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8098.1931   -8098.1931    -8171.355    -8171.355    283.14409    283.14409    23352.829    23352.829    -72.52044    -72.52044 
   13000   -8099.2054   -8099.2054   -8170.1014   -8170.1014    274.37487    274.37487    23351.545    23351.545     231.8507     231.8507 
Loop time of 16.2947 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.302 ns/day, 4.526 hours/ns, 61.370 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    | 15.96      | 15.96      | 15.96      |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074073   | 0.074073   | 0.074073   |   0.0 |  0.45
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20762    | 0.20762    | 0.20762    |   0.0 |  1.27
Other   |            | 0.05288    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 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:  276990 ave 276990 max 276990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276990
Ave neighs/atom = 138.495
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 = 273.349583067145, Press = 8.42411430058099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8099.2054   -8099.2054   -8170.1014   -8170.1014    274.37487    274.37487    23351.545    23351.545     231.8507     231.8507 
   14000   -8098.0174   -8098.0174   -8168.8103   -8168.8103    273.97611    273.97611    23355.655    23355.655   -10.086965   -10.086965 
Loop time of 16.2668 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.311 ns/day, 4.519 hours/ns, 61.475 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    | 15.992     | 15.992     | 15.992     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03364    | 0.03364    | 0.03364    |   0.0 |  0.21
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20807    | 0.20807    | 0.20807    |   0.0 |  1.28
Other   |            | 0.0332     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276974 ave 276974 max 276974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276974
Ave neighs/atom = 138.487
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.407943336486, Press = 5.87782529492676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8098.0174   -8098.0174   -8168.8103   -8168.8103    273.97611    273.97611    23355.655    23355.655   -10.086965   -10.086965 
   15000   -8099.5928   -8099.5928   -8168.9655   -8168.9655    268.47967    268.47967    23369.996    23369.996   -936.18097   -936.18097 
Loop time of 16.1944 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.335 ns/day, 4.498 hours/ns, 61.750 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    | 15.882     | 15.882     | 15.882     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073707   | 0.073707   | 0.073707   |   0.0 |  0.46
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.22637    | 0.22637    | 0.22637    |   0.0 |  1.40
Other   |            | 0.0128     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  277152 ave 277152 max 277152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277152
Ave neighs/atom = 138.576
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 = 273.639435991909, Press = 6.8919478465479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8099.5928   -8099.5928   -8168.9655   -8168.9655    268.47967    268.47967    23369.996    23369.996   -936.18097   -936.18097 
   16000   -8099.9327   -8099.9327   -8168.5038   -8168.5038    265.37726    265.37726    23393.275    23393.275   -2606.5338   -2606.5338 
Loop time of 16.2311 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.323 ns/day, 4.509 hours/ns, 61.610 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.891     | 15.891     | 15.891     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034475   | 0.034475   | 0.034475   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24684    | 0.24684    | 0.24684    |   0.0 |  1.52
Other   |            | 0.05877    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276910 ave 276910 max 276910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276910
Ave neighs/atom = 138.455
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 = 273.569308831115, Press = 7.63915143243626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8099.9327   -8099.9327   -8168.5038   -8168.5038    265.37726    265.37726    23393.275    23393.275   -2606.5338   -2606.5338 
   17000   -8100.4198   -8100.4198   -8170.8953   -8170.8953    272.74772    272.74772    23407.186    23407.186      -3519.9      -3519.9 
Loop time of 16.3163 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.295 ns/day, 4.532 hours/ns, 61.288 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    | 16.122     | 16.122     | 16.122     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054003   | 0.054003   | 0.054003   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10729    | 0.10729    | 0.10729    |   0.0 |  0.66
Other   |            | 0.03315    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 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:  276498 ave 276498 max 276498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276498
Ave neighs/atom = 138.249
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 = 273.500404989695, Press = 0.148170410071029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8100.4198   -8100.4198   -8170.8953   -8170.8953    272.74772    272.74772    23407.186    23407.186      -3519.9      -3519.9 
   18000   -8095.5215   -8095.5215   -8167.8455   -8167.8455    279.90132    279.90132    23369.922    23369.922   -803.79336   -803.79336 
Loop time of 16.2143 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.329 ns/day, 4.504 hours/ns, 61.674 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    | 15.88      | 15.88      | 15.88      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11416    | 0.11416    | 0.11416    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18738    | 0.18738    | 0.18738    |   0.0 |  1.16
Other   |            | 0.03282    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 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:  276248 ave 276248 max 276248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276248
Ave neighs/atom = 138.124
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 = 273.50076352936, Press = -0.863286201457811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8095.5215   -8095.5215   -8167.8455   -8167.8455    279.90132    279.90132    23369.922    23369.922   -803.79336   -803.79336 
   19000   -8100.0736   -8100.0736   -8169.7541   -8169.7541    269.67063    269.67063    23341.549    23341.549     896.4949     896.4949 
Loop time of 16.3653 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.279 ns/day, 4.546 hours/ns, 61.105 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    | 16.15      | 16.15      | 16.15      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074042   | 0.074042   | 0.074042   |   0.0 |  0.45
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12815    | 0.12815    | 0.12815    |   0.0 |  0.78
Other   |            | 0.01291    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 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:  276864 ave 276864 max 276864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276864
Ave neighs/atom = 138.432
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 = 273.684687801242, Press = -0.42066278401851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8100.0736   -8100.0736   -8169.7541   -8169.7541    269.67063    269.67063    23341.549    23341.549     896.4949     896.4949 
   20000   -8095.3798   -8095.3798   -8168.9702   -8168.9702    284.80257    284.80257    23346.017    23346.017    479.11016    479.11016 
Loop time of 16.2749 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.309 ns/day, 4.521 hours/ns, 61.444 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    | 15.97      | 15.97      | 15.97      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033852   | 0.033852   | 0.033852   |   0.0 |  0.21
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23765    | 0.23765    | 0.23765    |   0.0 |  1.46
Other   |            | 0.03289    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 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:  277198 ave 277198 max 277198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277198
Ave neighs/atom = 138.599
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 = 273.710388025615, Press = 0.327145790734088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8095.3798   -8095.3798   -8168.9702   -8168.9702    284.80257    284.80257    23346.017    23346.017    479.11016    479.11016 
   21000   -8100.1238   -8100.1238    -8171.159    -8171.159    274.91377    274.91377    23332.431    23332.431    1446.3556    1446.3556 
Loop time of 16.2434 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.319 ns/day, 4.512 hours/ns, 61.564 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    | 15.928     | 15.928     | 15.928     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054302   | 0.054302   | 0.054302   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20774    | 0.20774    | 0.20774    |   0.0 |  1.28
Other   |            | 0.05312    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 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:  277238 ave 277238 max 277238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277238
Ave neighs/atom = 138.619
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 = 273.834351312535, Press = 1.57710679061479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8100.1238   -8100.1238    -8171.159    -8171.159    274.91377    274.91377    23332.431    23332.431    1446.3556    1446.3556 
   22000   -8100.0724   -8100.0724   -8169.1424   -8169.1424    267.30771    267.30771    23343.578    23343.578    870.14659    870.14659 
Loop time of 16.2806 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.307 ns/day, 4.522 hours/ns, 61.423 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    | 16.044     | 16.044     | 16.044     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074117   | 0.074117   | 0.074117   |   0.0 |  0.46
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1086     | 0.1086     | 0.1086     |   0.0 |  0.67
Other   |            | 0.05363    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 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:  277116 ave 277116 max 277116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277116
Ave neighs/atom = 138.558
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 = 273.870381199013, Press = 1.0532424139085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8100.0724   -8100.0724   -8169.1424   -8169.1424    267.30771    267.30771    23343.578    23343.578    870.14659    870.14659 
   23000   -8100.1597   -8100.1597     -8168.53     -8168.53    264.60031    264.60031    23354.783    23354.783    149.99345    149.99345 
Loop time of 14.6214 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.909 ns/day, 4.062 hours/ns, 68.393 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.337     | 14.337     | 14.337     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074333   | 0.074333   | 0.074333   |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17756    | 0.17756    | 0.17756    |   0.0 |  1.21
Other   |            | 0.03296    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 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:  276968 ave 276968 max 276968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276968
Ave neighs/atom = 138.484
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 = 273.824102594204, Press = 1.44574673670643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8100.1597   -8100.1597     -8168.53     -8168.53    264.60031    264.60031    23354.783    23354.783    149.99345    149.99345 
   24000   -8100.6606   -8100.6606   -8170.4218   -8170.4218    269.98302    269.98302    23366.067    23366.067   -748.86499   -748.86499 
Loop time of 18.1463 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.761 ns/day, 5.041 hours/ns, 55.108 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.891     | 17.891     | 17.891     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092346   | 0.092346   | 0.092346   |   0.0 |  0.51
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12664    | 0.12664    | 0.12664    |   0.0 |  0.70
Other   |            | 0.03576    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 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:  277182 ave 277182 max 277182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277182
Ave neighs/atom = 138.591
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 = 273.685654880772, Press = 1.32458172811684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8100.6606   -8100.6606   -8170.4218   -8170.4218    269.98302    269.98302    23366.067    23366.067   -748.86499   -748.86499 
   25000   -8099.1324   -8099.1324   -8168.4497   -8168.4497    268.26495    268.26495    23375.878    23375.878   -1325.7989   -1325.7989 
Loop time of 18.9318 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.564 ns/day, 5.259 hours/ns, 52.821 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.587     | 18.587     | 18.587     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094011   | 0.094011   | 0.094011   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21754    | 0.21754    | 0.21754    |   0.0 |  1.15
Other   |            | 0.0329     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 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:  277018 ave 277018 max 277018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277018
Ave neighs/atom = 138.509
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 = 273.661408640367, Press = 0.147916312690107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8099.1324   -8099.1324   -8168.4497   -8168.4497    268.26495    268.26495    23375.878    23375.878   -1325.7989   -1325.7989 
   26000   -8099.6683   -8099.6683   -8169.1502   -8169.1502    268.90209    268.90209    23382.745    23382.745   -1849.2064   -1849.2064 
Loop time of 19.1257 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.517 ns/day, 5.313 hours/ns, 52.286 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.812     | 18.812     | 18.812     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074033   | 0.074033   | 0.074033   |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20674    | 0.20674    | 0.20674    |   0.0 |  1.08
Other   |            | 0.03322    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276798 ave 276798 max 276798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276798
Ave neighs/atom = 138.399
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 = 273.645443862715, Press = -1.33044983249199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8099.6683   -8099.6683   -8169.1502   -8169.1502    268.90209    268.90209    23382.745    23382.745   -1849.2064   -1849.2064 
   27000   -8099.2005   -8099.2005   -8169.6807   -8169.6807    272.76541    272.76541     23366.29     23366.29   -456.10798   -456.10798 
Loop time of 18.1173 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.769 ns/day, 5.033 hours/ns, 55.196 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.779     | 17.779     | 17.779     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093827   | 0.093827   | 0.093827   |   0.0 |  0.52
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23151    | 0.23151    | 0.23151    |   0.0 |  1.28
Other   |            | 0.01324    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  276714 ave 276714 max 276714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276714
Ave neighs/atom = 138.357
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.674460598685, Press = -3.07516341677141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8099.2005   -8099.2005   -8169.6807   -8169.6807    272.76541    272.76541     23366.29     23366.29   -456.10798   -456.10798 
   28000   -8100.5455   -8100.5455   -8171.1186   -8171.1186    273.12526    273.12526    23333.614    23333.614    1492.0225    1492.0225 
Loop time of 17.3243 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.987 ns/day, 4.812 hours/ns, 57.722 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.97      | 16.97      | 16.97      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073411   | 0.073411   | 0.073411   |   0.0 |  0.42
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26747    | 0.26747    | 0.26747    |   0.0 |  1.54
Other   |            | 0.0131     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 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:  276724 ave 276724 max 276724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276724
Ave neighs/atom = 138.362
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 = 273.598806180298, Press = -2.37351276423504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8100.5455   -8100.5455   -8171.1186   -8171.1186    273.12526    273.12526    23333.614    23333.614    1492.0225    1492.0225 
   29000   -8103.5126   -8103.5126   -8171.0775   -8171.0775    261.48351    261.48351    23335.603    23335.603    1239.4512    1239.4512 
Loop time of 18.2923 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.723 ns/day, 5.081 hours/ns, 54.668 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.047     | 18.047     | 18.047     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12466    | 0.12466    | 0.12466    |   0.0 |  0.68
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10718    | 0.10718    | 0.10718    |   0.0 |  0.59
Other   |            | 0.01302    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276962 ave 276962 max 276962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276962
Ave neighs/atom = 138.481
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 = 273.536353879702, Press = 0.9441239274985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8103.5126   -8103.5126   -8171.0775   -8171.0775    261.48351    261.48351    23335.603    23335.603    1239.4512    1239.4512 
   30000   -8100.0749   -8100.0749   -8171.4216   -8171.4216    276.11931    276.11931    23370.707    23370.707   -990.70221   -990.70221 
Loop time of 17.3892 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.969 ns/day, 4.830 hours/ns, 57.507 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.015     | 17.015     | 17.015     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1136     | 0.1136     | 0.1136     |   0.0 |  0.65
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.20797    | 0.20797    | 0.20797    |   0.0 |  1.20
Other   |            | 0.05283    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 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:  277038 ave 277038 max 277038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277038
Ave neighs/atom = 138.519
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 = 273.451920985418, Press = 0.27899276152714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8100.0749   -8100.0749   -8171.4216   -8171.4216    276.11931    276.11931    23370.707    23370.707   -990.70221   -990.70221 
   31000   -8100.9034   -8100.9034   -8170.7632   -8170.7632    270.36471    270.36471    23353.745    23353.745    32.122609    32.122609 
Loop time of 18.1037 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.773 ns/day, 5.029 hours/ns, 55.237 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.79      | 17.79      | 17.79      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0335     | 0.0335     | 0.0335     |   0.0 |  0.19
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18706    | 0.18706    | 0.18706    |   0.0 |  1.03
Other   |            | 0.09326    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276556 ave 276556 max 276556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276556
Ave neighs/atom = 138.278
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 = 273.480626734342, Press = 0.785409130432903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8100.9034   -8100.9034   -8170.7632   -8170.7632    270.36471    270.36471    23353.745    23353.745    32.122609    32.122609 
   32000   -8097.6163   -8097.6163   -8170.4392   -8170.4392    281.83202    281.83202    23373.389    23373.389   -1234.5044   -1234.5044 
Loop time of 17.3919 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.968 ns/day, 4.831 hours/ns, 57.498 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.098     | 17.098     | 17.098     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07355    | 0.07355    | 0.07355    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20711    | 0.20711    | 0.20711    |   0.0 |  1.19
Other   |            | 0.01318    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276710 ave 276710 max 276710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276710
Ave neighs/atom = 138.355
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 = 273.526092227489, Press = 0.954577287559985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8097.6163   -8097.6163   -8170.4392   -8170.4392    281.83202    281.83202    23373.389    23373.389   -1234.5044   -1234.5044 
   33000    -8103.389    -8103.389    -8172.658    -8172.658    268.07822    268.07822    23389.137    23389.137   -2715.6813   -2715.6813 
Loop time of 17.2869 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.998 ns/day, 4.802 hours/ns, 57.847 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.002     | 17.002     | 17.002     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084975   | 0.084975   | 0.084975   |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.18695    | 0.18695    | 0.18695    |   0.0 |  1.08
Other   |            | 0.01283    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  276514 ave 276514 max 276514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276514
Ave neighs/atom = 138.257
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 = 273.480732213694, Press = -0.551243795552629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -8103.389    -8103.389    -8172.658    -8172.658    268.07822    268.07822    23389.137    23389.137   -2715.6813   -2715.6813 
   34000   -8098.6959   -8098.6959   -8168.8942   -8168.8942    271.67447    271.67447    23374.104    23374.104   -1060.8422   -1060.8422 
Loop time of 19.16 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.509 ns/day, 5.322 hours/ns, 52.192 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    | 18.871     | 18.871     | 18.871     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074997   | 0.074997   | 0.074997   |   0.0 |  0.39
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20014    | 0.20014    | 0.20014    |   0.0 |  1.04
Other   |            | 0.01348    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  276388 ave 276388 max 276388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276388
Ave neighs/atom = 138.194
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 = 273.407367858584, Press = -1.68971347467918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8098.6959   -8098.6959   -8168.8942   -8168.8942    271.67447    271.67447    23374.104    23374.104   -1060.8422   -1060.8422 
   35000   -8099.6234   -8099.6234    -8170.636    -8170.636    274.82639    274.82639    23350.628    23350.628    534.54944    534.54944 
Loop time of 17.82 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.848 ns/day, 4.950 hours/ns, 56.117 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.554     | 17.554     | 17.554     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054996   | 0.054996   | 0.054996   |   0.0 |  0.31
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.19762    | 0.19762    | 0.19762    |   0.0 |  1.11
Other   |            | 0.01311    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 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:  276754 ave 276754 max 276754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276754
Ave neighs/atom = 138.377
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 = 273.388869583302, Press = -1.15760883637948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8099.6234   -8099.6234    -8170.636    -8170.636    274.82639    274.82639    23350.628    23350.628    534.54944    534.54944 
   36000   -8101.5327   -8101.5327   -8171.8553   -8171.8553     272.1556     272.1556     23338.27     23338.27    752.50566    752.50566 
Loop time of 18.2035 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.746 ns/day, 5.057 hours/ns, 54.934 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.88      | 17.88      | 17.88      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083801   | 0.083801   | 0.083801   |   0.0 |  0.46
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.2068     | 0.2068     | 0.2068     |   0.0 |  1.14
Other   |            | 0.03297    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 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:  276810 ave 276810 max 276810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276810
Ave neighs/atom = 138.405
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 = 273.362675357766, Press = -0.603100573698732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8101.5327   -8101.5327   -8171.8553   -8171.8553     272.1556     272.1556     23338.27     23338.27    752.50566    752.50566 
   37000   -8097.1933   -8097.1933   -8168.2013   -8168.2013     274.8084     274.8084    23325.595    23325.595    2127.4866    2127.4866 
Loop time of 17.7948 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.855 ns/day, 4.943 hours/ns, 56.196 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.542     | 17.542     | 17.542     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053712   | 0.053712   | 0.053712   |   0.0 |  0.30
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18573    | 0.18573    | 0.18573    |   0.0 |  1.04
Other   |            | 0.0129     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 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:  277146 ave 277146 max 277146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277146
Ave neighs/atom = 138.573
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 = 273.357231114732, Press = 1.1302629426616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8097.1933   -8097.1933   -8168.2013   -8168.2013     274.8084     274.8084    23325.595    23325.595    2127.4866    2127.4866 
   38000   -8099.9746   -8099.9746   -8170.1496   -8170.1496    271.58461    271.58461    23334.416    23334.416    1362.6889    1362.6889 
Loop time of 17.8655 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.836 ns/day, 4.963 hours/ns, 55.974 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    | 17.582     | 17.582     | 17.582     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073208   | 0.073208   | 0.073208   |   0.0 |  0.41
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.19749    | 0.19749    | 0.19749    |   0.0 |  1.11
Other   |            | 0.01296    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  277474 ave 277474 max 277474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277474
Ave neighs/atom = 138.737
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 = 273.380401539145, Press = 3.43206722453511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8099.9746   -8099.9746   -8170.1496   -8170.1496    271.58461    271.58461    23334.416    23334.416    1362.6889    1362.6889 
   39000   -8099.6177   -8099.6177   -8170.0869   -8170.0869    272.72306    272.72306    23377.577    23377.577   -1253.1622   -1253.1622 
Loop time of 17.0689 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.062 ns/day, 4.741 hours/ns, 58.586 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.776     | 16.776     | 16.776     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053478   | 0.053478   | 0.053478   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22655    | 0.22655    | 0.22655    |   0.0 |  1.33
Other   |            | 0.01285    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277026 ave 277026 max 277026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277026
Ave neighs/atom = 138.513
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 = 273.445096641788, Press = 2.00783650733118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8099.6177   -8099.6177   -8170.0869   -8170.0869    272.72306    272.72306    23377.577    23377.577   -1253.1622   -1253.1622 
   40000   -8100.5329   -8100.5329   -8170.6864   -8170.6864    271.50112    271.50112    23376.353    23376.353   -1417.4619   -1417.4619 
Loop time of 16.9797 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.088 ns/day, 4.717 hours/ns, 58.894 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.607     | 16.607     | 16.607     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051408   | 0.051408   | 0.051408   |   0.0 |  0.30
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.27788    | 0.27788    | 0.27788    |   0.0 |  1.64
Other   |            | 0.0432     |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 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:  276724 ave 276724 max 276724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276724
Ave neighs/atom = 138.362
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 = 273.474088398684, Press = 0.105551609976951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8100.5329   -8100.5329   -8170.6864   -8170.6864    271.50112    271.50112    23376.353    23376.353   -1417.4619   -1417.4619 
   41000   -8099.2604   -8099.2604   -8171.0492   -8171.0492    277.82991    277.82991    23369.503    23369.503   -1058.9709   -1058.9709 
Loop time of 18.384 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.700 ns/day, 5.107 hours/ns, 54.395 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.05      | 18.05      | 18.05      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053837   | 0.053837   | 0.053837   |   0.0 |  0.29
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.24747    | 0.24747    | 0.24747    |   0.0 |  1.35
Other   |            | 0.03298    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 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:  276616 ave 276616 max 276616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276616
Ave neighs/atom = 138.308
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 = 273.51545846598, Press = -0.326854836478567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8099.2604   -8099.2604   -8171.0492   -8171.0492    277.82991    277.82991    23369.503    23369.503   -1058.9709   -1058.9709 
   42000   -8103.2772   -8103.2772   -8172.6742   -8172.6742    268.57355    268.57355    23367.786    23367.786   -1442.7919   -1442.7919 
Loop time of 16.2403 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.320 ns/day, 4.511 hours/ns, 61.575 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.937     | 15.937     | 15.937     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1141     | 0.1141     | 0.1141     |   0.0 |  0.70
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1567     | 0.1567     | 0.1567     |   0.0 |  0.96
Other   |            | 0.03267    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 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:  276460 ave 276460 max 276460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276460
Ave neighs/atom = 138.23
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 = 273.499782533185, Press = -0.368743392727735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8103.2772   -8103.2772   -8172.6742   -8172.6742    268.57355    268.57355    23367.786    23367.786   -1442.7919   -1442.7919 
   43000   -8098.5361   -8098.5361   -8170.0588   -8170.0588     276.8004     276.8004    23347.863    23347.863    809.71791    809.71791 
Loop time of 16.7058 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.172 ns/day, 4.640 hours/ns, 59.860 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.452     | 16.452     | 16.452     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093598   | 0.093598   | 0.093598   |   0.0 |  0.56
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14644    | 0.14644    | 0.14644    |   0.0 |  0.88
Other   |            | 0.01352    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  276420 ave 276420 max 276420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276420
Ave neighs/atom = 138.21
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 = 273.445277520101, Press = -0.337486929350083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8098.5361   -8098.5361   -8170.0588   -8170.0588     276.8004     276.8004    23347.863    23347.863    809.71791    809.71791 
   44000   -8096.8451   -8096.8451   -8168.6192   -8168.6192    277.77326    277.77326    23340.829    23340.829     917.6263     917.6263 
Loop time of 17.4821 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.942 ns/day, 4.856 hours/ns, 57.201 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.228     | 17.228     | 17.228     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033732   | 0.033732   | 0.033732   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20699    | 0.20699    | 0.20699    |   0.0 |  1.18
Other   |            | 0.01316    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 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:  277022 ave 277022 max 277022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277022
Ave neighs/atom = 138.511
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 = 273.421036747433, Press = -0.197272269135515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8096.8451   -8096.8451   -8168.6192   -8168.6192    277.77326    277.77326    23340.829    23340.829     917.6263     917.6263 
   45000   -8101.4047   -8101.4047   -8169.3187   -8169.3187    262.83435    262.83435    23338.728    23338.728    1172.6962    1172.6962 
Loop time of 17.9035 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.826 ns/day, 4.973 hours/ns, 55.855 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    | 17.607     | 17.607     | 17.607     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11398    | 0.11398    | 0.11398    |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1682     | 0.1682     | 0.1682     |   0.0 |  0.94
Other   |            | 0.01412    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  277250 ave 277250 max 277250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277250
Ave neighs/atom = 138.625
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 = 273.418198611773, Press = 0.943342012495048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8101.4047   -8101.4047   -8169.3187   -8169.3187    262.83435    262.83435    23338.728    23338.728    1172.6962    1172.6962 
   46000   -8098.9855   -8098.9855   -8170.4374   -8170.4374    276.52646    276.52646    23378.614    23378.614   -1694.7367   -1694.7367 
Loop time of 15.9731 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.409 ns/day, 4.437 hours/ns, 62.605 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.638     | 15.638     | 15.638     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053901   | 0.053901   | 0.053901   |   0.0 |  0.34
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26774    | 0.26774    | 0.26774    |   0.0 |  1.68
Other   |            | 0.01316    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  277240 ave 277240 max 277240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277240
Ave neighs/atom = 138.62
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 = 273.370021008314, Press = 0.682370541579177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8098.9855   -8098.9855   -8170.4374   -8170.4374    276.52646    276.52646    23378.614    23378.614   -1694.7367   -1694.7367 
   47000   -8103.6354   -8103.6354    -8171.969    -8171.969    264.45823    264.45823     23372.41     23372.41   -1621.2072   -1621.2072 
Loop time of 17.352 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.979 ns/day, 4.820 hours/ns, 57.630 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    | 17.077     | 17.077     | 17.077     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074579   | 0.074579   | 0.074579   |   0.0 |  0.43
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.18688    | 0.18688    | 0.18688    |   0.0 |  1.08
Other   |            | 0.0131     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 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:  276600 ave 276600 max 276600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276600
Ave neighs/atom = 138.3
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 = 273.317099849415, Press = -0.294732836294059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8103.6354   -8103.6354    -8171.969    -8171.969    264.45823    264.45823     23372.41     23372.41   -1621.2072   -1621.2072 
   48000   -8098.0983   -8098.0983   -8169.7994   -8169.7994    277.49078    277.49078    23385.981    23385.981   -1941.1666   -1941.1666 
Loop time of 17.3151 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.990 ns/day, 4.810 hours/ns, 57.753 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.008     | 17.008     | 17.008     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075244   | 0.075244   | 0.075244   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19866    | 0.19866    | 0.19866    |   0.0 |  1.15
Other   |            | 0.03359    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 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:  276668 ave 276668 max 276668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276668
Ave neighs/atom = 138.334
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 = 273.278735413377, Press = -1.12644884673473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8098.0983   -8098.0983   -8169.7994   -8169.7994    277.49078    277.49078    23385.981    23385.981   -1941.1666   -1941.1666 
   49000   -8100.5972   -8100.5972   -8169.8154   -8169.8154    267.88158    267.88158    23351.449    23351.449    62.497352    62.497352 
Loop time of 17.0462 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.069 ns/day, 4.735 hours/ns, 58.664 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.769     | 16.769     | 16.769     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10752    | 0.10752    | 0.10752    |   0.0 |  0.63
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.13545    | 0.13545    | 0.13545    |   0.0 |  0.79
Other   |            | 0.03384    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276610 ave 276610 max 276610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276610
Ave neighs/atom = 138.305
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 = 273.321776626055, Press = -1.44958737187597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8100.5972   -8100.5972   -8169.8154   -8169.8154    267.88158    267.88158    23351.449    23351.449    62.497352    62.497352 
   50000   -8097.3944   -8097.3944   -8167.8906   -8167.8906    272.82771    272.82771    23335.967    23335.967     1579.479     1579.479 
Loop time of 18.4227 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.690 ns/day, 5.117 hours/ns, 54.281 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.956     | 17.956     | 17.956     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.80
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2642     | 0.2642     | 0.2642     |   0.0 |  1.43
Other   |            | 0.05489    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 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:  277168 ave 277168 max 277168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277168
Ave neighs/atom = 138.584
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 = 273.336599223395, Press = -0.824581319118318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8097.3944   -8097.3944   -8167.8906   -8167.8906    272.82771    272.82771    23335.967    23335.967     1579.479     1579.479 
   51000   -8099.8347   -8099.8347   -8171.2131   -8171.2131    276.24154    276.24154    23334.058    23334.058    1127.7383    1127.7383 
Loop time of 17.4132 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.962 ns/day, 4.837 hours/ns, 57.428 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.155     | 17.155     | 17.155     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075253   | 0.075253   | 0.075253   |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14942    | 0.14942    | 0.14942    |   0.0 |  0.86
Other   |            | 0.03347    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 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:  277140 ave 277140 max 277140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277140
Ave neighs/atom = 138.57
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 = 273.332824775665, Press = -0.241269959400157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8099.8347   -8099.8347   -8171.2131   -8171.2131    276.24154    276.24154    23334.058    23334.058    1127.7383    1127.7383 
   52000    -8099.586    -8099.586   -8169.1763   -8169.1763    269.32167    269.32167    23346.553    23346.553    304.53433    304.53433 
Loop time of 18.2125 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.744 ns/day, 5.059 hours/ns, 54.907 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.808     | 17.808     | 17.808     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094256   | 0.094256   | 0.094256   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25759    | 0.25759    | 0.25759    |   0.0 |  1.41
Other   |            | 0.05284    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  277082 ave 277082 max 277082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277082
Ave neighs/atom = 138.541
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23354.789663509

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0