# 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 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.85532 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 = 0.000299931 secs

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

# specify which KIM Model to use
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' Fe
pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' 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 23279.1146518723    
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 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
  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/newton
      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   -8174.2907   -8174.2907   -8244.8702   -8244.8702       273.15       273.15    23279.115    23279.115    3238.4485    3238.4485 
    1000    -8099.708    -8099.708    -8164.741    -8164.741    251.68434    251.68434    23390.613    23390.613    -2461.284    -2461.284 
Loop time of 29.171 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.962 ns/day, 8.103 hours/ns, 34.281 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.648     | 28.648     | 28.648     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063387   | 0.063387   | 0.063387   |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.44682    | 0.44682    | 0.44682    |   0.0 |  1.53
Other   |            | 0.01312    |            |       |  0.04

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:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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    -8099.708    -8099.708    -8164.741    -8164.741    251.68434    251.68434    23390.613    23390.613    -2461.284    -2461.284 
    2000   -8099.5294   -8099.5294   -8172.5194   -8172.5194    282.47916    282.47916     23393.17     23393.17   -3126.3201   -3126.3201 
Loop time of 37.6834 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.293 ns/day, 10.468 hours/ns, 26.537 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.005     | 37.005     | 37.005     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065027   | 0.065027   | 0.065027   |   0.0 |  0.17
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.54033    | 0.54033    | 0.54033    |   0.0 |  1.43
Other   |            | 0.07252    |            |       |  0.19

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:    138828 ave 138828 max 138828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138828
Ave neighs/atom = 69.414
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   -8099.5294   -8099.5294   -8172.5194   -8172.5194    282.47916    282.47916     23393.17     23393.17   -3126.3201   -3126.3201 
    3000   -8100.4561   -8100.4561   -8165.8063   -8165.8063    252.91209    252.91209    23356.227    23356.227     18.09208     18.09208 
Loop time of 38.0145 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.273 ns/day, 10.560 hours/ns, 26.306 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.602     | 37.602     | 37.602     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06593    | 0.06593    | 0.06593    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27234    | 0.27234    | 0.27234    |   0.0 |  0.72
Other   |            | 0.07407    |            |       |  0.19

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:    138283 ave 138283 max 138283 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138283
Ave neighs/atom = 69.1415
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   -8100.4561   -8100.4561   -8165.8063   -8165.8063    252.91209    252.91209    23356.227    23356.227     18.09208     18.09208 
    4000   -8098.8367   -8098.8367   -8169.6473   -8169.6473    274.04445    274.04445    23382.029    23382.029   -2020.2602   -2020.2602 
Loop time of 36.3485 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.377 ns/day, 10.097 hours/ns, 27.511 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.011     | 36.011     | 36.011     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094914   | 0.094914   | 0.094914   |   0.0 |  0.26
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.22926    | 0.22926    | 0.22926    |   0.0 |  0.63
Other   |            | 0.01351    |            |       |  0.04

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:    138603 ave 138603 max 138603 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138603
Ave neighs/atom = 69.3015
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   -8098.8367   -8098.8367   -8169.6473   -8169.6473    274.04445    274.04445    23382.029    23382.029   -2020.2602   -2020.2602 
    5000   -8101.2871   -8101.2871   -8169.1609   -8169.1609    262.67869    262.67869    23363.083    23363.083   -306.32781   -306.32781 
Loop time of 36.3109 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.379 ns/day, 10.086 hours/ns, 27.540 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.634     | 35.634     | 35.634     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12568    | 0.12568    | 0.12568    |   0.0 |  0.35
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.50708    | 0.50708    | 0.50708    |   0.0 |  1.40
Other   |            | 0.04363    |            |       |  0.12

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:    138394 ave 138394 max 138394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138394
Ave neighs/atom = 69.197
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 = 274.858801725735, Press = 316.088032936914
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   -8101.2871   -8101.2871   -8169.1609   -8169.1609    262.67869    262.67869    23363.083    23363.083   -306.32781   -306.32781 
    6000   -8098.6066   -8098.6066   -8170.4441   -8170.4441    278.01861    278.01861    23369.811    23369.811   -979.42071   -979.42071 
Loop time of 35.4431 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.438 ns/day, 9.845 hours/ns, 28.214 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.643     | 34.643     | 34.643     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27406    | 0.27406    | 0.27406    |   0.0 |  0.77
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.48276    | 0.48276    | 0.48276    |   0.0 |  1.36
Other   |            | 0.04295    |            |       |  0.12

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:    138282 ave 138282 max 138282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138282
Ave neighs/atom = 69.141
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 = 272.225565573563, Press = 38.096021267261
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   -8098.6066   -8098.6066   -8170.4441   -8170.4441    278.01861    278.01861    23369.811    23369.811   -979.42071   -979.42071 
    7000   -8102.6444   -8102.6444   -8173.6103   -8173.6103    274.64501    274.64501    23384.869    23384.869   -1993.8765   -1993.8765 
Loop time of 35.5213 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.432 ns/day, 9.867 hours/ns, 28.152 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.093     | 35.093     | 35.093     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15335    | 0.15335    | 0.15335    |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24243    | 0.24243    | 0.24243    |   0.0 |  0.68
Other   |            | 0.03297    |            |       |  0.09

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:    138525 ave 138525 max 138525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138525
Ave neighs/atom = 69.2625
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 = 272.059218974359, Press = -0.968769981208855
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   -8102.6444   -8102.6444   -8173.6103   -8173.6103    274.64501    274.64501    23384.869    23384.869   -1993.8765   -1993.8765 
    8000   -8099.9802   -8099.9802   -8170.3954   -8170.3954    272.51413    272.51413    23378.117    23378.117   -1561.9495   -1561.9495 
Loop time of 35.0215 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.467 ns/day, 9.728 hours/ns, 28.554 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.344     | 34.344     | 34.344     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21333    | 0.21333    | 0.21333    |   0.0 |  0.61
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.4218     | 0.4218     | 0.4218     |   0.0 |  1.20
Other   |            | 0.04277    |            |       |  0.12

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:    138026 ave 138026 max 138026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138026
Ave neighs/atom = 69.013
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 = 272.442713526599, Press = -18.4225797400562
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   -8099.9802   -8099.9802   -8170.3954   -8170.3954    272.51413    272.51413    23378.117    23378.117   -1561.9495   -1561.9495 
    9000   -8096.9365   -8096.9365   -8171.0968   -8171.0968    287.00791    287.00791    23342.481    23342.481    734.78776    734.78776 
Loop time of 34.9946 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.469 ns/day, 9.721 hours/ns, 28.576 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.437     | 34.437     | 34.437     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093127   | 0.093127   | 0.093127   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.4214     | 0.4214     | 0.4214     |   0.0 |  1.20
Other   |            | 0.04284    |            |       |  0.12

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:    138373 ave 138373 max 138373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138373
Ave neighs/atom = 69.1865
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 = 272.828613650076, Press = -4.59807497616752
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   -8096.9365   -8096.9365   -8171.0968   -8171.0968    287.00791    287.00791    23342.481    23342.481    734.78776    734.78776 
   10000   -8100.7695   -8100.7695   -8170.6776   -8170.6776    270.55126    270.55126    23310.922    23310.922    2967.0419    2967.0419 
Loop time of 34.6485 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.494 ns/day, 9.625 hours/ns, 28.861 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.053     | 34.053     | 34.053     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19267    | 0.19267    | 0.19267    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35994    | 0.35994    | 0.35994    |   0.0 |  1.04
Other   |            | 0.04277    |            |       |  0.12

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:    138523 ave 138523 max 138523 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138523
Ave neighs/atom = 69.2615
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 = 272.681971584565, Press = 15.1638523458998
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   -8100.7695   -8100.7695   -8170.6776   -8170.6776    270.55126    270.55126    23310.922    23310.922    2967.0419    2967.0419 
   11000   -8098.6712   -8098.6712   -8170.3705   -8170.3705     277.4839     277.4839    23332.153    23332.153    1365.5284    1365.5284 
Loop time of 34.841 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.480 ns/day, 9.678 hours/ns, 28.702 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.314     | 34.314     | 34.314     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062886   | 0.062886   | 0.062886   |   0.0 |  0.18
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.45098    | 0.45098    | 0.45098    |   0.0 |  1.29
Other   |            | 0.01274    |            |       |  0.04

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:    138735 ave 138735 max 138735 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138735
Ave neighs/atom = 69.3675
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 = 272.813908759206, Press = 15.4987444240784
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   -8098.6712   -8098.6712   -8170.3705   -8170.3705     277.4839     277.4839    23332.153    23332.153    1365.5284    1365.5284 
   12000   -8098.1941   -8098.1941   -8171.3555   -8171.3555     283.1421     283.1421    23352.829    23352.829   -72.575707   -72.575707 
Loop time of 34.7738 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.485 ns/day, 9.659 hours/ns, 28.757 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.097     | 34.097     | 34.097     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15336    | 0.15336    | 0.15336    |   0.0 |  0.44
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.45094    | 0.45094    | 0.45094    |   0.0 |  1.30
Other   |            | 0.07275    |            |       |  0.21

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:    138606 ave 138606 max 138606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138606
Ave neighs/atom = 69.303
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 = 272.968425417252, Press = 11.6378163819814
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   -8098.1941   -8098.1941   -8171.3555   -8171.3555     283.1421     283.1421    23352.829    23352.829   -72.575707   -72.575707 
   13000   -8099.2053   -8099.2053   -8170.1014   -8170.1014    274.37512    274.37512    23351.545    23351.545    231.84591    231.84591 
Loop time of 34.885 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.477 ns/day, 9.690 hours/ns, 28.666 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.407     | 34.407     | 34.407     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15332    | 0.15332    | 0.15332    |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31235    | 0.31235    | 0.31235    |   0.0 |  0.90
Other   |            | 0.01271    |            |       |  0.04

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:    138495 ave 138495 max 138495 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138495
Ave neighs/atom = 69.2475
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 = 273.34961055128, Press = 8.42331611276968
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   -8099.2053   -8099.2053   -8170.1014   -8170.1014    274.37512    274.37512    23351.545    23351.545    231.84591    231.84591 
   14000   -8098.0153   -8098.0153   -8168.8093   -8168.8093    273.97998    273.97998    23355.651    23355.651   -9.6752804   -9.6752804 
Loop time of 35.029 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.467 ns/day, 9.730 hours/ns, 28.548 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.402     | 34.402     | 34.402     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.123      | 0.123      | 0.123      |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46181    | 0.46181    | 0.46181    |   0.0 |  1.32
Other   |            | 0.04262    |            |       |  0.12

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:    138487 ave 138487 max 138487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138487
Ave neighs/atom = 69.2435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.408186981518, Press = 5.8774137064181
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   -8098.0153   -8098.0153   -8168.8093   -8168.8093    273.97998    273.97998    23355.651    23355.651   -9.6752804   -9.6752804 
   15000   -8099.5919   -8099.5919   -8168.9649   -8168.9649    268.48096    268.48096    23369.991    23369.991   -935.79935   -935.79935 
Loop time of 35.0332 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.466 ns/day, 9.731 hours/ns, 28.544 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.596     | 34.596     | 34.596     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21382    | 0.21382    | 0.21382    |   0.0 |  0.61
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21039    | 0.21039    | 0.21039    |   0.0 |  0.60
Other   |            | 0.01257    |            |       |  0.04

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:    138576 ave 138576 max 138576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138576
Ave neighs/atom = 69.288
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 = 273.639677025497, Press = 6.89321160038117
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   -8099.5919   -8099.5919   -8168.9649   -8168.9649    268.48096    268.48096    23369.991    23369.991   -935.79935   -935.79935 
   16000   -8099.9347   -8099.9347    -8168.505    -8168.505    265.37389    265.37389    23393.265    23393.265   -2605.9993   -2605.9993 
Loop time of 35.1229 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.460 ns/day, 9.756 hours/ns, 28.471 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.776     | 34.776     | 34.776     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033284   | 0.033284   | 0.033284   |   0.0 |  0.09
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.30117    | 0.30117    | 0.30117    |   0.0 |  0.86
Other   |            | 0.01246    |            |       |  0.04

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:    138456 ave 138456 max 138456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138456
Ave neighs/atom = 69.228
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 = 273.569263252703, Press = 7.64048123122908
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   -8099.9347   -8099.9347    -8168.505    -8168.505    265.37389    265.37389    23393.265    23393.265   -2605.9993   -2605.9993 
   17000   -8100.4091   -8100.4091   -8170.8901   -8170.8901    272.76879    272.76879    23407.202    23407.202    -3520.236    -3520.236 
Loop time of 34.9396 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.473 ns/day, 9.705 hours/ns, 28.621 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.322     | 34.322     | 34.322     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18325    | 0.18325    | 0.18325    |   0.0 |  0.52
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.3019     | 0.3019     | 0.3019     |   0.0 |  0.86
Other   |            | 0.1327     |            |       |  0.38

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:    138249 ave 138249 max 138249 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138249
Ave neighs/atom = 69.1245
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 = 273.50134770799, Press = 0.151304718137601
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   -8100.4091   -8100.4091   -8170.8901   -8170.8901    272.76879    272.76879    23407.202    23407.202    -3520.236    -3520.236 
   18000   -8095.1975   -8095.1975   -8167.5412   -8167.5412     279.9776     279.9776    23373.003    23373.003   -987.43879   -987.43879 
Loop time of 34.4011 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.512 ns/day, 9.556 hours/ns, 29.069 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.816     | 33.816     | 33.816     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12238    | 0.12238    | 0.12238    |   0.0 |  0.36
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.42049    | 0.42049    | 0.42049    |   0.0 |  1.22
Other   |            | 0.0423     |            |       |  0.12

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:    138123 ave 138123 max 138123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138123
Ave neighs/atom = 69.0615
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 = 273.544596867663, Press = -1.24984314410065
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   -8095.1975   -8095.1975   -8167.5412   -8167.5412     279.9776     279.9776    23373.003    23373.003   -987.43879   -987.43879 
   19000   -8100.6962   -8100.6962   -8170.1377   -8170.1377     268.7455     268.7455    23340.783    23340.783    904.37851    904.37851 
Loop time of 34.9455 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.472 ns/day, 9.707 hours/ns, 28.616 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.478     | 34.478     | 34.478     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062878   | 0.062878   | 0.062878   |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.36182    | 0.36182    | 0.36182    |   0.0 |  1.04
Other   |            | 0.04247    |            |       |  0.12

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:    138448 ave 138448 max 138448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138448
Ave neighs/atom = 69.224
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 = 273.620093771505, Press = -0.632695804406102
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   -8100.6962   -8100.6962   -8170.1377   -8170.1377     268.7455     268.7455    23340.783    23340.783    904.37851    904.37851 
   20000   -8100.5573   -8100.5573   -8171.7568   -8171.7568    275.54961    275.54961    23338.885    23338.885    609.88841    609.88841 
Loop time of 34.3689 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.514 ns/day, 9.547 hours/ns, 29.096 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.753     | 33.753     | 33.753     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.4504     | 0.4504     | 0.4504     |   0.0 |  1.31
Other   |            | 0.04264    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138586 ave 138586 max 138586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138586
Ave neighs/atom = 69.293
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 = 273.699727809418, Press = 0.0865597498059235
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   -8100.5573   -8100.5573   -8171.7568   -8171.7568    275.54961    275.54961    23338.885    23338.885    609.88841    609.88841 
   21000   -8100.3037   -8100.3037   -8171.2479   -8171.2479    274.56134    274.56134    23326.703    23326.703    1809.4901    1809.4901 
Loop time of 34.8003 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.483 ns/day, 9.667 hours/ns, 28.735 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.294     | 34.294     | 34.294     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13293    | 0.13293    | 0.13293    |   0.0 |  0.38
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.3611     | 0.3611     | 0.3611     |   0.0 |  1.04
Other   |            | 0.01242    |            |       |  0.04

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:    138546 ave 138546 max 138546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138546
Ave neighs/atom = 69.273
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 = 273.520222379143, Press = 1.72388174747788
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   -8100.3037   -8100.3037   -8171.2479   -8171.2479    274.56134    274.56134    23326.703    23326.703    1809.4901    1809.4901 
   22000   -8101.2705   -8101.2705   -8169.5929   -8169.5929    264.41459    264.41459    23341.631    23341.631    929.04471    929.04471 
Loop time of 34.2076 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.526 ns/day, 9.502 hours/ns, 29.233 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.593     | 33.593     | 33.593     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12247    | 0.12247    | 0.12247    |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.44967    | 0.44967    | 0.44967    |   0.0 |  1.31
Other   |            | 0.04257    |            |       |  0.12

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:    138597 ave 138597 max 138597 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138597
Ave neighs/atom = 69.2985
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 = 273.465309729679, Press = 1.11075623826076
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   -8101.2705   -8101.2705   -8169.5929   -8169.5929    264.41459    264.41459    23341.631    23341.631    929.04471    929.04471 
   23000   -8094.6868   -8094.6868   -8165.6049   -8165.6049    274.46062    274.46062     23361.99     23361.99    5.0229363    5.0229363 
Loop time of 34.5421 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.501 ns/day, 9.595 hours/ns, 28.950 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.077     | 34.077     | 34.077     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062897   | 0.062897   | 0.062897   |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.33011    | 0.33011    | 0.33011    |   0.0 |  0.96
Other   |            | 0.07251    |            |       |  0.21

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:    138489 ave 138489 max 138489 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138489
Ave neighs/atom = 69.2445
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 = 273.484157932028, Press = 1.5694742709163
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   -8094.6868   -8094.6868   -8165.6049   -8165.6049    274.46062    274.46062     23361.99     23361.99    5.0229363    5.0229363 
   24000   -8099.4022   -8099.4022   -8169.8762   -8169.8762    272.74154    272.74154    23365.633    23365.633   -676.90425   -676.90425 
Loop time of 34.7242 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.107     | 34.107     | 34.107     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18275    | 0.18275    | 0.18275    |   0.0 |  0.53
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.42202    | 0.42202    | 0.42202    |   0.0 |  1.22
Other   |            | 0.01264    |            |       |  0.04

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:    138683 ave 138683 max 138683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138683
Ave neighs/atom = 69.3415
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 = 273.602098242829, Press = 0.721099041118259
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   -8099.4022   -8099.4022   -8169.8762   -8169.8762    272.74154    272.74154    23365.633    23365.633   -676.90425   -676.90425 
   25000   -8101.0452   -8101.0452    -8169.561    -8169.561    265.16303    265.16303    23365.634    23365.634   -782.70335   -782.70335 
Loop time of 33.7639 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.559 ns/day, 9.379 hours/ns, 29.617 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.359     | 33.359     | 33.359     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14252    | 0.14252    | 0.14252    |   0.0 |  0.42
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.25053    | 0.25053    | 0.25053    |   0.0 |  0.74
Other   |            | 0.01236    |            |       |  0.04

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:    138526 ave 138526 max 138526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138526
Ave neighs/atom = 69.263
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 = 273.553731711854, Press = -0.633622361453099
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   -8101.0452   -8101.0452    -8169.561    -8169.561    265.16303    265.16303    23365.634    23365.634   -782.70335   -782.70335 
   26000   -8100.4684   -8100.4684   -8169.9377   -8169.9377    268.85368    268.85368    23362.511    23362.511   -597.40518   -597.40518 
Loop time of 34.1433 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.531 ns/day, 9.484 hours/ns, 29.288 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.807     | 33.807     | 33.807     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063749   | 0.063749   | 0.063749   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23051    | 0.23051    | 0.23051    |   0.0 |  0.68
Other   |            | 0.04248    |            |       |  0.12

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:    138437 ave 138437 max 138437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138437
Ave neighs/atom = 69.2185
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 = 273.543920522442, Press = -1.60619874154718
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   -8100.4684   -8100.4684   -8169.9377   -8169.9377    268.85368    268.85368    23362.511    23362.511   -597.40518   -597.40518 
   27000   -8100.1335   -8100.1335   -8170.2021   -8170.2021    271.17271    271.17271    23347.187    23347.187    775.33653    775.33653 
Loop time of 33.3178 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.593 ns/day, 9.255 hours/ns, 30.014 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.821     | 32.821     | 32.821     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33118    | 0.33118    | 0.33118    |   0.0 |  0.99
Other   |            | 0.04252    |            |       |  0.13

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:    138413 ave 138413 max 138413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138413
Ave neighs/atom = 69.2065
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 = 273.492202144017, Press = -2.23460051432445
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   -8100.1335   -8100.1335   -8170.2021   -8170.2021    271.17271    271.17271    23347.187    23347.187    775.33653    775.33653 
   28000   -8098.9304   -8098.9304   -8169.9872   -8169.9872    274.99705    274.99705    23315.373    23315.373    2903.7752    2903.7752 
Loop time of 33.4832 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.580 ns/day, 9.301 hours/ns, 29.866 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.968     | 32.968     | 32.968     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05207    | 0.05207    | 0.05207    |   0.0 |  0.16
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.42032    | 0.42032    | 0.42032    |   0.0 |  1.26
Other   |            | 0.04252    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138477 ave 138477 max 138477 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138477
Ave neighs/atom = 69.2385
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 = 273.477724140137, Press = -1.62724075803779
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   -8098.9304   -8098.9304   -8169.9872   -8169.9872    274.99705    274.99705    23315.373    23315.373    2903.7752    2903.7752 
   29000   -8099.4661   -8099.4661   -8168.7395   -8168.7395    268.09495    268.09495    23318.633    23318.633    2714.6962    2714.6962 
Loop time of 33.3817 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.588 ns/day, 9.273 hours/ns, 29.957 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.785     | 32.785     | 32.785     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.37
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40114    | 0.40114    | 0.40114    |   0.0 |  1.20
Other   |            | 0.07254    |            |       |  0.22

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:    138653 ave 138653 max 138653 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138653
Ave neighs/atom = 69.3265
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 = 273.434048349755, Press = 1.59090818827268
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   -8099.4661   -8099.4661   -8168.7395   -8168.7395    268.09495    268.09495    23318.633    23318.633    2714.6962    2714.6962 
   30000   -8104.3267   -8104.3267   -8173.6007   -8173.6007    268.09759    268.09759    23363.201    23363.201   -746.33838   -746.33838 
Loop time of 32.2863 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.676 ns/day, 8.968 hours/ns, 30.973 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.849     | 31.849     | 31.849     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082752   | 0.082752   | 0.082752   |   0.0 |  0.26
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31143    | 0.31143    | 0.31143    |   0.0 |  0.96
Other   |            | 0.0428     |            |       |  0.13

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:    138734 ave 138734 max 138734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138734
Ave neighs/atom = 69.367
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 = 273.384238149486, Press = 1.15542259142513
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   -8104.3267   -8104.3267   -8173.6007   -8173.6007    268.09759    268.09759    23363.201    23363.201   -746.33838   -746.33838 
   31000     -8098.94     -8098.94   -8169.6547   -8169.6547    273.67326    273.67326    23361.234    23361.234   -279.97188   -279.97188 
Loop time of 33.0482 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.614 ns/day, 9.180 hours/ns, 30.259 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.742     | 32.742     | 32.742     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06281    | 0.06281    | 0.06281    |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23105    | 0.23105    | 0.23105    |   0.0 |  0.70
Other   |            | 0.01254    |            |       |  0.04

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:    138270 ave 138270 max 138270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138270
Ave neighs/atom = 69.135
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 = 273.29498851036, Press = 1.23519752743446
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     -8098.94     -8098.94   -8169.6547   -8169.6547    273.67326    273.67326    23361.234    23361.234   -279.97188   -279.97188 
   32000   -8103.2168   -8103.2168   -8173.1871   -8173.1871    270.79241    270.79241    23381.469    23381.469   -2028.7204   -2028.7204 
Loop time of 32.329 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.673 ns/day, 8.980 hours/ns, 30.932 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.873     | 31.873     | 31.873     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082747   | 0.082747   | 0.082747   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36105    | 0.36105    | 0.36105    |   0.0 |  1.12
Other   |            | 0.01266    |            |       |  0.04

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:    138392 ave 138392 max 138392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138392
Ave neighs/atom = 69.196
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 = 273.211171408853, Press = 0.89664041317657
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   -8103.2168   -8103.2168   -8173.1871   -8173.1871    270.79241    270.79241    23381.469    23381.469   -2028.7204   -2028.7204 
   33000   -8100.0848   -8100.0848    -8170.892    -8170.892    274.03121    274.03121    23406.702    23406.702   -3626.6645   -3626.6645 
Loop time of 33.2114 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.602 ns/day, 9.225 hours/ns, 30.110 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.675     | 32.675     | 32.675     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092857   | 0.092857   | 0.092857   |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.40097    | 0.40097    | 0.40097    |   0.0 |  1.21
Other   |            | 0.04258    |            |       |  0.13

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:    138170 ave 138170 max 138170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138170
Ave neighs/atom = 69.085
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 = 273.189447147132, Press = -1.86573610591586
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   -8100.0848   -8100.0848    -8170.892    -8170.892    274.03121    274.03121    23406.702    23406.702   -3626.6645   -3626.6645 
   34000   -8098.1253   -8098.1253   -8169.2725   -8169.2725    275.34705    275.34705    23368.129    23368.129       -779.2       -779.2 
Loop time of 31.3897 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.752 ns/day, 8.719 hours/ns, 31.858 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.888     | 30.888     | 30.888     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087506   | 0.087506   | 0.087506   |   0.0 |  0.28
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.34121    | 0.34121    | 0.34121    |   0.0 |  1.09
Other   |            | 0.07261    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    138144 ave 138144 max 138144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138144
Ave neighs/atom = 69.072
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 = 273.180187247923, Press = -2.33786664840405
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   -8098.1253   -8098.1253   -8169.2725   -8169.2725    275.34705    275.34705    23368.129    23368.129       -779.2       -779.2 
   35000   -8104.9711   -8104.9711   -8173.6472   -8173.6472    265.78377    265.78377    23332.478    23332.478    1391.2222    1391.2222 
Loop time of 32.9543 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.622 ns/day, 9.154 hours/ns, 30.345 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.508     | 32.508     | 32.508     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.37
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.29155    | 0.29155    | 0.29155    |   0.0 |  0.88
Other   |            | 0.03241    |            |       |  0.10

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:    138389 ave 138389 max 138389 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138389
Ave neighs/atom = 69.1945
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 = 273.125515832121, Press = -0.67295244695899
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   -8104.9711   -8104.9711   -8173.6472   -8173.6472    265.78377    265.78377    23332.478    23332.478    1391.2222    1391.2222 
   36000   -8097.9174   -8097.9174   -8169.5454   -8169.5454     277.2077     277.2077    23349.031    23349.031     489.9735     489.9735 
Loop time of 31.4311 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.749 ns/day, 8.731 hours/ns, 31.816 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.912     | 30.912     | 30.912     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10256    | 0.10256    | 0.10256    |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35414    | 0.35414    | 0.35414    |   0.0 |  1.13
Other   |            | 0.0625     |            |       |  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:    138429 ave 138429 max 138429 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138429
Ave neighs/atom = 69.2145
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 = 273.09056147648, Press = 1.2172795606773
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   -8097.9174   -8097.9174   -8169.5454   -8169.5454     277.2077     277.2077    23349.031    23349.031     489.9735     489.9735 
   37000   -8101.1352   -8101.1352   -8169.6336   -8169.6336    265.09593    265.09593    23366.931    23366.931   -862.33827   -862.33827 
Loop time of 30.9675 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.790 ns/day, 8.602 hours/ns, 32.292 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.539     | 30.539     | 30.539     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089624   | 0.089624   | 0.089624   |   0.0 |  0.29
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.29672    | 0.29672    | 0.29672    |   0.0 |  0.96
Other   |            | 0.04246    |            |       |  0.14

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:    138556 ave 138556 max 138556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138556
Ave neighs/atom = 69.278
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 = 273.100378867656, Press = 1.39364805879243
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   -8101.1352   -8101.1352   -8169.6336   -8169.6336    265.09593    265.09593    23366.931    23366.931   -862.33827   -862.33827 
   38000   -8098.7397   -8098.7397   -8169.1739   -8169.1739    272.58754    272.58754    23407.163    23407.163   -3686.7161   -3686.7161 
Loop time of 31.2778 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.762 ns/day, 8.688 hours/ns, 31.972 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.802     | 30.802     | 30.802     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092733   | 0.092733   | 0.092733   |   0.0 |  0.30
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.35107    | 0.35107    | 0.35107    |   0.0 |  1.12
Other   |            | 0.03239    |            |       |  0.10

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:    138351 ave 138351 max 138351 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138351
Ave neighs/atom = 69.1755
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
23354.9371083812

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0