# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Fe

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXX7tDQIm/FeCr_d.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXX7tDQIm/FeCr_s.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

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
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8179.4585   -8179.4585   -8244.8702   -8244.8702       253.15       253.15    23279.115    23279.115     3001.333     3001.333 
    1000   -8110.6183   -8110.6183   -8170.9242   -8170.9242    233.39006    233.39006    23361.168    23361.168   -1161.2538   -1161.2538 
Loop time of 18.6104 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.643 ns/day, 5.170 hours/ns, 53.733 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.391     | 18.391     | 18.391     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043901   | 0.043901   | 0.043901   |   0.0 |  0.24
Output  | 0.00021928 | 0.00021928 | 0.00021928 |   0.0 |  0.00
Modify  | 0.15074    | 0.15074    | 0.15074    |   0.0 |  0.81
Other   |            | 0.02486    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8110.6183   -8110.6183   -8170.9242   -8170.9242    233.39006    233.39006    23361.168    23361.168   -1161.2538   -1161.2538 
    2000   -8110.1556   -8110.1556    -8178.893    -8178.893      266.021      266.021    23315.253    23315.253    1481.6214    1481.6214 
Loop time of 19.6163 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.404 ns/day, 5.449 hours/ns, 50.978 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.37      | 19.37      | 19.37      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044728   | 0.044728   | 0.044728   |   0.0 |  0.23
Output  | 0.00016467 | 0.00016467 | 0.00016467 |   0.0 |  0.00
Modify  | 0.17447    | 0.17447    | 0.17447    |   0.0 |  0.89
Other   |            | 0.02645    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138693.0 ave      138693 max      138693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138693
Ave neighs/atom = 69.346500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8110.1556   -8110.1556    -8178.893    -8178.893      266.021      266.021    23315.253    23315.253    1481.6214    1481.6214 
    3000   -8111.2536   -8111.2536   -8173.7556   -8173.7556    241.88937    241.88937    23390.584    23390.584   -3051.0765   -3051.0765 
Loop time of 18.0549 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.785 ns/day, 5.015 hours/ns, 55.387 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.843     | 17.843     | 17.843     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042704   | 0.042704   | 0.042704   |   0.0 |  0.24
Output  | 0.00030635 | 0.00030635 | 0.00030635 |   0.0 |  0.00
Modify  | 0.14478    | 0.14478    | 0.14478    |   0.0 |  0.80
Other   |            | 0.02455    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138458.0 ave      138458 max      138458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138458
Ave neighs/atom = 69.229000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8111.2536   -8111.2536   -8173.7556   -8173.7556    241.88937    241.88937    23390.584    23390.584   -3051.0765   -3051.0765 
    4000   -8109.5666   -8109.5666    -8176.333    -8176.333    258.39291    258.39291    23357.412    23357.412   -1087.3165   -1087.3165 
Loop time of 17.7046 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.483 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.503     | 17.503     | 17.503     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041134   | 0.041134   | 0.041134   |   0.0 |  0.23
Output  | 0.00011739 | 0.00011739 | 0.00011739 |   0.0 |  0.00
Modify  | 0.13823    | 0.13823    | 0.13823    |   0.0 |  0.78
Other   |            | 0.02185    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138037.0 ave      138037 max      138037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138037
Ave neighs/atom = 69.018500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8109.5666   -8109.5666    -8176.333    -8176.333    258.39291    258.39291    23357.412    23357.412   -1087.3165   -1087.3165 
    5000   -8112.0711   -8112.0711   -8176.7815   -8176.7815    250.43586    250.43586    23327.155    23327.155    1179.8728    1179.8728 
Loop time of 17.859 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.838 ns/day, 4.961 hours/ns, 55.994 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.653     | 17.653     | 17.653     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041603   | 0.041603   | 0.041603   |   0.0 |  0.23
Output  | 9.2714e-05 | 9.2714e-05 | 9.2714e-05 |   0.0 |  0.00
Modify  | 0.14124    | 0.14124    | 0.14124    |   0.0 |  0.79
Other   |            | 0.02332    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138237.0 ave      138237 max      138237 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138237
Ave neighs/atom = 69.118500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.450082874816, Press = 169.087966917197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8112.0711   -8112.0711   -8176.7815   -8176.7815    250.43586    250.43586    23327.155    23327.155    1179.8728    1179.8728 
    6000   -8109.3933   -8109.3933   -8175.8547   -8175.8547    257.21258    257.21258    23358.098    23358.098   -975.39929   -975.39929 
Loop time of 18.0176 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.795 ns/day, 5.005 hours/ns, 55.501 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.798     | 17.798     | 17.798     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042741   | 0.042741   | 0.042741   |   0.0 |  0.24
Output  | 7.5449e-05 | 7.5449e-05 | 7.5449e-05 |   0.0 |  0.00
Modify  | 0.15153    | 0.15153    | 0.15153    |   0.0 |  0.84
Other   |            | 0.02479    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138221.0 ave      138221 max      138221 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138221
Ave neighs/atom = 69.110500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.423428709518, Press = 1.12634635825853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8109.3933   -8109.3933   -8175.8547   -8175.8547    257.21258    257.21258    23358.098    23358.098   -975.39929   -975.39929 
    7000   -8111.3069   -8111.3069   -8176.5917   -8176.5917    252.65879    252.65879    23341.103    23341.103    561.02327    561.02327 
Loop time of 17.6277 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.901 ns/day, 4.897 hours/ns, 56.729 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.424     | 17.424     | 17.424     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040685   | 0.040685   | 0.040685   |   0.0 |  0.23
Output  | 8.4116e-05 | 8.4116e-05 | 8.4116e-05 |   0.0 |  0.00
Modify  | 0.14149    | 0.14149    | 0.14149    |   0.0 |  0.80
Other   |            | 0.02155    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138283.0 ave      138283 max      138283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138283
Ave neighs/atom = 69.141500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.516606947897, Press = -22.6661663743524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8111.3069   -8111.3069   -8176.5917   -8176.5917    252.65879    252.65879    23341.103    23341.103    561.02327    561.02327 
    8000    -8111.016    -8111.016   -8175.1215   -8175.1215    248.09512    248.09512    23304.409    23304.409    2634.9802    2634.9802 
Loop time of 17.5631 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.919 ns/day, 4.879 hours/ns, 56.938 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.361     | 17.361     | 17.361     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040507   | 0.040507   | 0.040507   |   0.0 |  0.23
Output  | 8.9255e-05 | 8.9255e-05 | 8.9255e-05 |   0.0 |  0.00
Modify  | 0.13984    | 0.13984    | 0.13984    |   0.0 |  0.80
Other   |            | 0.0212     |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138025.0 ave      138025 max      138025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138025
Ave neighs/atom = 69.012500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910754965551, Press = 11.7111741177495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8111.016    -8111.016   -8175.1215   -8175.1215    248.09512    248.09512    23304.409    23304.409    2634.9802    2634.9802 
    9000   -8107.8236   -8107.8236   -8173.6107   -8173.6107    254.60261    254.60261    23389.608    23389.608   -2740.6988   -2740.6988 
Loop time of 17.5841 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.914 ns/day, 4.884 hours/ns, 56.870 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.383     | 17.383     | 17.383     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040377   | 0.040377   | 0.040377   |   0.0 |  0.23
Output  | 8.9753e-05 | 8.9753e-05 | 8.9753e-05 |   0.0 |  0.00
Modify  | 0.13953    | 0.13953    | 0.13953    |   0.0 |  0.79
Other   |            | 0.02112    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138525.0 ave      138525 max      138525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138525
Ave neighs/atom = 69.262500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.290281817979, Press = -2.04485141992183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8107.8236   -8107.8236   -8173.6107   -8173.6107    254.60261    254.60261    23389.608    23389.608   -2740.6988   -2740.6988 
   10000   -8111.8592   -8111.8592    -8176.853    -8176.853    251.53285    251.53285    23351.945    23351.945    -737.3765    -737.3765 
Loop time of 17.681 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.887 ns/day, 4.911 hours/ns, 56.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.474     | 17.474     | 17.474     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041027   | 0.041027   | 0.041027   |   0.0 |  0.23
Output  | 6.12e-05   | 6.12e-05   | 6.12e-05   |   0.0 |  0.00
Modify  | 0.14346    | 0.14346    | 0.14346    |   0.0 |  0.81
Other   |            | 0.02245    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138189.0 ave      138189 max      138189 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138189
Ave neighs/atom = 69.094500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.413651756926, Press = -11.0817748394591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8111.8592   -8111.8592    -8176.853    -8176.853    251.53285    251.53285    23351.945    23351.945    -737.3765    -737.3765 
   11000   -8112.2397   -8112.2397   -8175.9158   -8175.9158     246.4332     246.4332    23310.688    23310.688    2055.8201    2055.8201 
Loop time of 18.4408 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.685 ns/day, 5.122 hours/ns, 54.227 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.21      | 18.21      | 18.21      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044558   | 0.044558   | 0.044558   |   0.0 |  0.24
Output  | 9.5008e-05 | 9.5008e-05 | 9.5008e-05 |   0.0 |  0.00
Modify  | 0.15885    | 0.15885    | 0.15885    |   0.0 |  0.86
Other   |            | 0.02689    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138134.0 ave      138134 max      138134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138134
Ave neighs/atom = 69.067000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.192733677487, Press = 4.04863124930329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8112.2397   -8112.2397   -8175.9158   -8175.9158     246.4332     246.4332    23310.688    23310.688    2055.8201    2055.8201 
   12000   -8110.1703   -8110.1703   -8174.3858   -8174.3858    248.52059    248.52059    23375.318    23375.318   -2384.8699   -2384.8699 
Loop time of 18.6992 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.621 ns/day, 5.194 hours/ns, 53.478 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.46      | 18.46      | 18.46      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045719   | 0.045719   | 0.045719   |   0.0 |  0.24
Output  | 6.647e-05  | 6.647e-05  | 6.647e-05  |   0.0 |  0.00
Modify  | 0.1647     | 0.1647     | 0.1647     |   0.0 |  0.88
Other   |            | 0.02842    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138437.0 ave      138437 max      138437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138437
Ave neighs/atom = 69.218500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360492669224, Press = 0.588570054663187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8110.1703   -8110.1703   -8174.3858   -8174.3858    248.52059    248.52059    23375.318    23375.318   -2384.8699   -2384.8699 
   13000   -8109.9004   -8109.9004   -8177.1144   -8177.1144    260.12501    260.12501    23342.737    23342.737    57.848684    57.848684 
Loop time of 18.7377 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.611 ns/day, 5.205 hours/ns, 53.368 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.505     | 18.505     | 18.505     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044907   | 0.044907   | 0.044907   |   0.0 |  0.24
Output  | 9.4528e-05 | 9.4528e-05 | 9.4528e-05 |   0.0 |  0.00
Modify  | 0.16036    | 0.16036    | 0.16036    |   0.0 |  0.86
Other   |            | 0.0269     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138182.0 ave      138182 max      138182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138182
Ave neighs/atom = 69.091000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.307804919004, Press = -4.14168202388464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8109.9004   -8109.9004   -8177.1144   -8177.1144    260.12501    260.12501    23342.737    23342.737    57.848684    57.848684 
   14000   -8110.1513   -8110.1513   -8177.1796   -8177.1796    259.40644    259.40644    23338.858    23338.858    149.78437    149.78437 
Loop time of 18.8693 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.579 ns/day, 5.241 hours/ns, 52.996 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.631     | 18.631     | 18.631     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045927   | 0.045927   | 0.045927   |   0.0 |  0.24
Output  | 6.5992e-05 | 6.5992e-05 | 6.5992e-05 |   0.0 |  0.00
Modify  | 0.16433    | 0.16433    | 0.16433    |   0.0 |  0.87
Other   |            | 0.02836    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138133.0 ave      138133 max      138133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138133
Ave neighs/atom = 69.066500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.299669590922, Press = 2.20795801780535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8110.1513   -8110.1513   -8177.1796   -8177.1796    259.40644    259.40644    23338.858    23338.858    149.78437    149.78437 
   15000   -8108.5403   -8108.5403    -8174.554    -8174.554    255.47962    255.47962    23382.364    23382.364   -2110.8803   -2110.8803 
Loop time of 18.879 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.577 ns/day, 5.244 hours/ns, 52.969 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.637     | 18.637     | 18.637     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047273   | 0.047273   | 0.047273   |   0.0 |  0.25
Output  | 7.1694e-05 | 7.1694e-05 | 7.1694e-05 |   0.0 |  0.00
Modify  | 0.16589    | 0.16589    | 0.16589    |   0.0 |  0.88
Other   |            | 0.02857    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138291.0 ave      138291 max      138291 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138291
Ave neighs/atom = 69.145500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.179162291286, Press = -3.44179886998892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8108.5403   -8108.5403    -8174.554    -8174.554    255.47962    255.47962    23382.364    23382.364   -2110.8803   -2110.8803 
   16000   -8108.4443   -8108.4443   -8175.1034   -8175.1034    257.97777    257.97777    23324.201    23324.201    1502.5503    1502.5503 
Loop time of 18.8431 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.585 ns/day, 5.234 hours/ns, 53.070 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.603     | 18.603     | 18.603     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046098   | 0.046098   | 0.046098   |   0.0 |  0.24
Output  | 9.2783e-05 | 9.2783e-05 | 9.2783e-05 |   0.0 |  0.00
Modify  | 0.16571    | 0.16571    | 0.16571    |   0.0 |  0.88
Other   |            | 0.02834    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138106.0 ave      138106 max      138106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138106
Ave neighs/atom = 69.053000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.20713229555, Press = -0.414907848860727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8108.4443   -8108.4443   -8175.1034   -8175.1034    257.97777    257.97777    23324.201    23324.201    1502.5503    1502.5503 
   17000   -8111.2213   -8111.2213   -8176.1737   -8176.1737    251.37232    251.37232    23368.235    23368.235   -1601.8085   -1601.8085 
Loop time of 18.6842 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.449     | 18.449     | 18.449     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045212   | 0.045212   | 0.045212   |   0.0 |  0.24
Output  | 6.5263e-05 | 6.5263e-05 | 6.5263e-05 |   0.0 |  0.00
Modify  | 0.16249    | 0.16249    | 0.16249    |   0.0 |  0.87
Other   |            | 0.02771    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138380.0 ave      138380 max      138380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138380
Ave neighs/atom = 69.190000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.257456399245, Press = -2.41152608110097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8111.2213   -8111.2213   -8176.1737   -8176.1737    251.37232    251.37232    23368.235    23368.235   -1601.8085   -1601.8085 
   18000     -8110.02     -8110.02   -8176.4443   -8176.4443    257.06905    257.06905    23286.579    23286.579    3929.3498    3929.3498 
Loop time of 18.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.616 ns/day, 5.199 hours/ns, 53.424 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.479     | 18.479     | 18.479     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045618   | 0.045618   | 0.045618   |   0.0 |  0.24
Output  | 7.6197e-05 | 7.6197e-05 | 7.6197e-05 |   0.0 |  0.00
Modify  | 0.16501    | 0.16501    | 0.16501    |   0.0 |  0.88
Other   |            | 0.02791    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138175.0 ave      138175 max      138175 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138175
Ave neighs/atom = 69.087500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.445450757638, Press = 0.46910705906799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000     -8110.02     -8110.02   -8176.4443   -8176.4443    257.06905    257.06905    23286.579    23286.579    3929.3498    3929.3498 
   19000   -8107.8716   -8107.8716   -8174.9387   -8174.9387    259.55671    259.55671    23374.158    23374.158   -1850.5867   -1850.5867 
Loop time of 18.6702 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.628 ns/day, 5.186 hours/ns, 53.561 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.432     | 18.432     | 18.432     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04555    | 0.04555    | 0.04555    |   0.0 |  0.24
Output  | 6.0462e-05 | 6.0462e-05 | 6.0462e-05 |   0.0 |  0.00
Modify  | 0.16446    | 0.16446    | 0.16446    |   0.0 |  0.88
Other   |            | 0.02809    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138584.0 ave      138584 max      138584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138584
Ave neighs/atom = 69.292000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.488919029795, Press = 3.07031381847849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8107.8716   -8107.8716   -8174.9387   -8174.9387    259.55671    259.55671    23374.158    23374.158   -1850.5867   -1850.5867 
   20000   -8110.9161   -8110.9161   -8177.6235   -8177.6235    258.16435    258.16435    23346.699    23346.699   -361.06895   -361.06895 
Loop time of 19.1348 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.515 ns/day, 5.315 hours/ns, 52.261 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.889     | 18.889     | 18.889     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047788   | 0.047788   | 0.047788   |   0.0 |  0.25
Output  | 0.00019594 | 0.00019594 | 0.00019594 |   0.0 |  0.00
Modify  | 0.16908    | 0.16908    | 0.16908    |   0.0 |  0.88
Other   |            | 0.02911    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138123.0 ave      138123 max      138123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138123
Ave neighs/atom = 69.061500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.626406239279, Press = -4.31223095012807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8110.9161   -8110.9161   -8177.6235   -8177.6235    258.16435    258.16435    23346.699    23346.699   -361.06895   -361.06895 
   21000    -8108.689    -8108.689   -8174.8799   -8174.8799    256.16588    256.16588    23329.713    23329.713    865.04349    865.04349 
Loop time of 18.9669 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.555 ns/day, 5.269 hours/ns, 52.723 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.73      | 18.73      | 18.73      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045586   | 0.045586   | 0.045586   |   0.0 |  0.24
Output  | 6.1455e-05 | 6.1455e-05 | 6.1455e-05 |   0.0 |  0.00
Modify  | 0.16415    | 0.16415    | 0.16415    |   0.0 |  0.87
Other   |            | 0.02693    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138205.0 ave      138205 max      138205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138205
Ave neighs/atom = 69.102500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.666756435388, Press = 0.451477050992817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8108.689    -8108.689   -8174.8799   -8174.8799    256.16588    256.16588    23329.713    23329.713    865.04349    865.04349 
   22000   -8112.9488   -8112.9488   -8178.0623   -8178.0623    251.99584    251.99584    23359.139    23359.139   -1262.2491   -1262.2491 
Loop time of 19.4427 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.444 ns/day, 5.401 hours/ns, 51.433 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.186     | 19.186     | 19.186     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047693   | 0.047693   | 0.047693   |   0.0 |  0.25
Output  | 6.1685e-05 | 6.1685e-05 | 6.1685e-05 |   0.0 |  0.00
Modify  | 0.17677    | 0.17677    | 0.17677    |   0.0 |  0.91
Other   |            | 0.03172    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138385.0 ave      138385 max      138385 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138385
Ave neighs/atom = 69.192500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.512240841261, Press = 0.622235441847965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8112.9488   -8112.9488   -8178.0623   -8178.0623    251.99584    251.99584    23359.139    23359.139   -1262.2491   -1262.2491 
   23000   -8111.0155   -8111.0155   -8176.2327   -8176.2327    252.39727    252.39727    23334.611    23334.611    821.63032    821.63032 
Loop time of 19.2297 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.493 ns/day, 5.342 hours/ns, 52.003 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.977     | 18.977     | 18.977     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047487   | 0.047487   | 0.047487   |   0.0 |  0.25
Output  | 0.00012104 | 0.00012104 | 0.00012104 |   0.0 |  0.00
Modify  | 0.17446    | 0.17446    | 0.17446    |   0.0 |  0.91
Other   |            | 0.03057    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138090.0 ave      138090 max      138090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138090
Ave neighs/atom = 69.045000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.462686887912, Press = -4.10883552127913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8111.0155   -8111.0155   -8176.2327   -8176.2327    252.39727    252.39727    23334.611    23334.611    821.63032    821.63032 
   24000   -8107.6687   -8107.6687    -8174.769    -8174.769    259.68516    259.68516    23307.162    23307.162    2960.2117    2960.2117 
Loop time of 19.3911 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.456 ns/day, 5.386 hours/ns, 51.570 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.135     | 19.135     | 19.135     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047601   | 0.047601   | 0.047601   |   0.0 |  0.25
Output  | 0.00010322 | 0.00010322 | 0.00010322 |   0.0 |  0.00
Modify  | 0.17565    | 0.17565    | 0.17565    |   0.0 |  0.91
Other   |            | 0.03284    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138119.0 ave      138119 max      138119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138119
Ave neighs/atom = 69.059500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.429236826393, Press = 3.82944686309665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8107.6687   -8107.6687    -8174.769    -8174.769    259.68516    259.68516    23307.162    23307.162    2960.2117    2960.2117 
   25000   -8111.5577   -8111.5577   -8175.7115   -8175.7115    248.28192    248.28192     23372.47     23372.47   -2025.0731   -2025.0731 
Loop time of 19.0263 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.541 ns/day, 5.285 hours/ns, 52.559 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.781     | 18.781     | 18.781     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046845   | 0.046845   | 0.046845   |   0.0 |  0.25
Output  | 0.00013054 | 0.00013054 | 0.00013054 |   0.0 |  0.00
Modify  | 0.16911    | 0.16911    | 0.16911    |   0.0 |  0.89
Other   |            | 0.02966    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138499.0 ave      138499 max      138499 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138499
Ave neighs/atom = 69.249500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.454212973133, Press = 0.0151971296669382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8111.5577   -8111.5577   -8175.7115   -8175.7115    248.28192    248.28192     23372.47     23372.47   -2025.0731   -2025.0731 
   26000   -8109.5849   -8109.5849   -8176.7978   -8176.7978      260.121      260.121    23345.073    23345.073   -345.98598   -345.98598 
Loop time of 19.0766 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.529 ns/day, 5.299 hours/ns, 52.420 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.827     | 18.827     | 18.827     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047657   | 0.047657   | 0.047657   |   0.0 |  0.25
Output  | 0.00010023 | 0.00010023 | 0.00010023 |   0.0 |  0.00
Modify  | 0.17199    | 0.17199    | 0.17199    |   0.0 |  0.90
Other   |            | 0.03018    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138047.0 ave      138047 max      138047 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138047
Ave neighs/atom = 69.023500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.564828684496, Press = -2.79472211909901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8109.5849   -8109.5849   -8176.7978   -8176.7978      260.121      260.121    23345.073    23345.073   -345.98598   -345.98598 
   27000   -8109.3433   -8109.3433   -8174.4194   -8174.4194    251.85129    251.85129    23327.663    23327.663    1259.1528    1259.1528 
Loop time of 18.9298 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.564 ns/day, 5.258 hours/ns, 52.827 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.686     | 18.686     | 18.686     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04684    | 0.04684    | 0.04684    |   0.0 |  0.25
Output  | 0.00011625 | 0.00011625 | 0.00011625 |   0.0 |  0.00
Modify  | 0.16675    | 0.16675    | 0.16675    |   0.0 |  0.88
Other   |            | 0.02979    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138177.0 ave      138177 max      138177 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138177
Ave neighs/atom = 69.088500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.595002026305, Press = 1.34469574187317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8109.3433   -8109.3433   -8174.4194   -8174.4194    251.85129    251.85129    23327.663    23327.663    1259.1528    1259.1528 
   28000   -8112.9013   -8112.9013   -8176.6404   -8176.6404    246.67676    246.67676    23356.612    23356.612   -1137.8134   -1137.8134 
Loop time of 19.4954 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.432 ns/day, 5.415 hours/ns, 51.294 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.238     | 19.238     | 19.238     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048578   | 0.048578   | 0.048578   |   0.0 |  0.25
Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.00
Modify  | 0.17707    | 0.17707    | 0.17707    |   0.0 |  0.91
Other   |            | 0.03159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138395.0 ave      138395 max      138395 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138395
Ave neighs/atom = 69.197500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.647028480058, Press = 0.0597120762145435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8112.9013   -8112.9013   -8176.6404   -8176.6404    246.67676    246.67676    23356.612    23356.612   -1137.8134   -1137.8134 
   29000   -8110.5213   -8110.5213   -8175.2065   -8175.2065    250.33838    250.33838    23372.096    23372.096   -1991.8662   -1991.8662 
Loop time of 19.2664 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.484 ns/day, 5.352 hours/ns, 51.904 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.014     | 19.014     | 19.014     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047566   | 0.047566   | 0.047566   |   0.0 |  0.25
Output  | 7.1565e-05 | 7.1565e-05 | 7.1565e-05 |   0.0 |  0.00
Modify  | 0.17389    | 0.17389    | 0.17389    |   0.0 |  0.90
Other   |            | 0.03049    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138130.0 ave      138130 max      138130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138130
Ave neighs/atom = 69.065000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.555633684659, Press = -1.33836612373672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8110.5213   -8110.5213   -8175.2065   -8175.2065    250.33838    250.33838    23372.096    23372.096   -1991.8662   -1991.8662 
   30000   -8111.9611   -8111.9611   -8176.2555   -8176.2555    248.82568    248.82568    23305.785    23305.785    2459.8209    2459.8209 
Loop time of 19.2527 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.488 ns/day, 5.348 hours/ns, 51.941 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.006     | 19.006     | 19.006     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047397   | 0.047397   | 0.047397   |   0.0 |  0.25
Output  | 0.00019743 | 0.00019743 | 0.00019743 |   0.0 |  0.00
Modify  | 0.17113    | 0.17113    | 0.17113    |   0.0 |  0.89
Other   |            | 0.02777    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138119.0 ave      138119 max      138119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138119
Ave neighs/atom = 69.059500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.496688987951, Press = -0.926097009663464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8111.9611   -8111.9611   -8176.2555   -8176.2555    248.82568    248.82568    23305.785    23305.785    2459.8209    2459.8209 
   31000    -8108.833    -8108.833   -8175.3835   -8175.3835     257.5571     257.5571    23310.092    23310.092    2444.3841    2444.3841 
Loop time of 17.9794 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.805 ns/day, 4.994 hours/ns, 55.619 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.762     | 17.762     | 17.762     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042499   | 0.042499   | 0.042499   |   0.0 |  0.24
Output  | 9.6873e-05 | 9.6873e-05 | 9.6873e-05 |   0.0 |  0.00
Modify  | 0.15104    | 0.15104    | 0.15104    |   0.0 |  0.84
Other   |            | 0.02429    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138402.0 ave      138402 max      138402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138402
Ave neighs/atom = 69.201000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.41811680281, Press = 1.67956514529585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -8108.833    -8108.833   -8175.3835   -8175.3835     257.5571     257.5571    23310.092    23310.092    2444.3841    2444.3841 
   32000   -8111.5487   -8111.5487   -8175.8726   -8175.8726     248.9399     248.9399    23372.203    23372.203   -2241.5744   -2241.5744 
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
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.608     | 17.608     | 17.608     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041774   | 0.041774   | 0.041774   |   0.0 |  0.23
Output  | 9.3901e-05 | 9.3901e-05 | 9.3901e-05 |   0.0 |  0.00
Modify  | 0.14658    | 0.14658    | 0.14658    |   0.0 |  0.82
Other   |            | 0.02323    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5468.00 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138507.0 ave      138507 max      138507 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138507
Ave neighs/atom = 69.253500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.408728531585, Press = 0.791358737311917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8111.5487   -8111.5487   -8175.8726   -8175.8726     248.9399     248.9399    23372.203    23372.203   -2241.5744   -2241.5744 
   33000   -8108.6772   -8108.6772   -8173.9887   -8173.9887    252.76242    252.76242    23341.145    23341.145    213.89877    213.89877 
Loop time of 17.7492 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.868 ns/day, 4.930 hours/ns, 56.340 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.539     | 17.539     | 17.539     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042046   | 0.042046   | 0.042046   |   0.0 |  0.24
Output  | 9.3747e-05 | 9.3747e-05 | 9.3747e-05 |   0.0 |  0.00
Modify  | 0.14513    | 0.14513    | 0.14513    |   0.0 |  0.82
Other   |            | 0.02271    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138112.0 ave      138112 max      138112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138112
Ave neighs/atom = 69.056000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.404106659582, Press = -2.35306951925989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8108.6772   -8108.6772   -8173.9887   -8173.9887    252.76242    252.76242    23341.145    23341.145    213.89877    213.89877 
   34000   -8112.5325   -8112.5325   -8175.4453   -8175.4453    243.47896    243.47896    23317.271    23317.271    1567.6884    1567.6884 
Loop time of 17.8845 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.831 ns/day, 4.968 hours/ns, 55.914 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.67      | 17.67      | 17.67      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042605   | 0.042605   | 0.042605   |   0.0 |  0.24
Output  | 6.4994e-05 | 6.4994e-05 | 6.4994e-05 |   0.0 |  0.00
Modify  | 0.14773    | 0.14773    | 0.14773    |   0.0 |  0.83
Other   |            | 0.02376    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138336.0 ave      138336 max      138336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138336
Ave neighs/atom = 69.168000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.377664335781, Press = 0.33969201570591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8112.5325   -8112.5325   -8175.4453   -8175.4453    243.47896    243.47896    23317.271    23317.271    1567.6884    1567.6884 
   35000   -8109.6594   -8109.6594   -8175.6734   -8175.6734      255.481      255.481     23369.06     23369.06   -1674.0865   -1674.0865 
Loop time of 17.767 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.863 ns/day, 4.935 hours/ns, 56.284 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.557     | 17.557     | 17.557     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042091   | 0.042091   | 0.042091   |   0.0 |  0.24
Output  | 9.2835e-05 | 9.2835e-05 | 9.2835e-05 |   0.0 |  0.00
Modify  | 0.1453     | 0.1453     | 0.1453     |   0.0 |  0.82
Other   |            | 0.02296    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138513.0 ave      138513 max      138513 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138513
Ave neighs/atom = 69.256500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.376846948318, Press = 1.5273201843638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8109.6594   -8109.6594   -8175.6734   -8175.6734      255.481      255.481     23369.06     23369.06   -1674.0865   -1674.0865 
   36000   -8110.5438   -8110.5438    -8175.204    -8175.204    250.24183    250.24183    23339.732    23339.732   -6.0723062   -6.0723062 
Loop time of 17.9126 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.823 ns/day, 4.976 hours/ns, 55.827 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.698     | 17.698     | 17.698     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042257   | 0.042257   | 0.042257   |   0.0 |  0.24
Output  | 6.6464e-05 | 6.6464e-05 | 6.6464e-05 |   0.0 |  0.00
Modify  | 0.14857    | 0.14857    | 0.14857    |   0.0 |  0.83
Other   |            | 0.02375    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138035.0 ave      138035 max      138035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138035
Ave neighs/atom = 69.017500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.355497052577, Press = -2.29822258923137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8110.5438   -8110.5438    -8175.204    -8175.204    250.24183    250.24183    23339.732    23339.732   -6.0723062   -6.0723062 
   37000   -8110.9996   -8110.9996   -8177.1143   -8177.1143     255.8704     255.8704    23305.444    23305.444    2387.9037    2387.9037 
Loop time of 18.3291 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.714 ns/day, 5.091 hours/ns, 54.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.103     | 18.103     | 18.103     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044155   | 0.044155   | 0.044155   |   0.0 |  0.24
Output  | 6.3131e-05 | 6.3131e-05 | 6.3131e-05 |   0.0 |  0.00
Modify  | 0.15684    | 0.15684    | 0.15684    |   0.0 |  0.86
Other   |            | 0.02478    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138435.0 ave      138435 max      138435 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138435
Ave neighs/atom = 69.217500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.343292255449, Press = 0.816855964377427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8110.9996   -8110.9996   -8177.1143   -8177.1143     255.8704     255.8704    23305.444    23305.444    2387.9037    2387.9037 
   38000   -8111.5407   -8111.5407   -8176.2246   -8176.2246    250.33338    250.33338    23364.192    23364.192   -1470.3343   -1470.3343 
Loop time of 17.7156 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.877 ns/day, 4.921 hours/ns, 56.448 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.507     | 17.507     | 17.507     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041569   | 0.041569   | 0.041569   |   0.0 |  0.23
Output  | 6.3134e-05 | 6.3134e-05 | 6.3134e-05 |   0.0 |  0.00
Modify  | 0.1442     | 0.1442     | 0.1442     |   0.0 |  0.81
Other   |            | 0.02264    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138463.0 ave      138463 max      138463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138463
Ave neighs/atom = 69.231500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272862118033, Press = 0.2282036306075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8111.5407   -8111.5407   -8176.2246   -8176.2246    250.33338    250.33338    23364.192    23364.192   -1470.3343   -1470.3343 
   39000   -8109.9813   -8109.9813    -8175.314    -8175.314    252.84404    252.84404    23335.623    23335.623    457.53567    457.53567 
Loop time of 17.9811 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.805 ns/day, 4.995 hours/ns, 55.614 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.764     | 17.764     | 17.764     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043008   | 0.043008   | 0.043008   |   0.0 |  0.24
Output  | 6.4609e-05 | 6.4609e-05 | 6.4609e-05 |   0.0 |  0.00
Modify  | 0.14958    | 0.14958    | 0.14958    |   0.0 |  0.83
Other   |            | 0.02402    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5469.00 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138159.0 ave      138159 max      138159 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138159
Ave neighs/atom = 69.079500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23343.2894745838

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0