# 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 3.524220451712608*${_u_distance}
variable latticeconst_converted equal 3.524220451712608*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422045171261
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000372171 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43771.275426841    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.275426841*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.275426841 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 = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17694.795   -17694.795    -17835.99    -17835.99       273.15       273.15    43771.275    43771.275    3445.3771    3445.3771 
    1000   -17546.453   -17546.453   -17689.522   -17689.522    276.77662    276.77662    44460.861    44460.861    1938.4178    1938.4178 
Loop time of 14.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.792 ns/day, 4.144 hours/ns, 67.038 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.461     | 14.461     | 14.461     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15837    | 0.15837    | 0.15837    |   0.0 |  1.06
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27766    | 0.27766    | 0.27766    |   0.0 |  1.86
Other   |            | 0.01989    |            |       |  0.13

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

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17546.453   -17546.453   -17689.522   -17689.522    276.77662    276.77662    44460.861    44460.861    1938.4178    1938.4178 
    2000   -17555.312   -17555.312   -17697.188   -17697.188    274.46833    274.46833    44462.419    44462.419    123.13599    123.13599 
Loop time of 15.0901 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.726 ns/day, 4.192 hours/ns, 66.269 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.544     | 14.544     | 14.544     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11869    | 0.11869    | 0.11869    |   0.0 |  0.79
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.32716    | 0.32716    | 0.32716    |   0.0 |  2.17
Other   |            | 0.09995    |            |       |  0.66

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343722 ave 343722 max 343722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343722
Ave neighs/atom = 85.9305
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17555.312   -17555.312   -17697.188   -17697.188    274.46833    274.46833    44462.419    44462.419    123.13599    123.13599 
    3000   -17554.542   -17554.542   -17693.158   -17693.158    268.16344    268.16344    44484.402    44484.402   -45.983869   -45.983869 
Loop time of 14.2151 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.078 ns/day, 3.949 hours/ns, 70.348 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.76      | 13.76      | 13.76      |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078318   | 0.078318   | 0.078318   |   0.0 |  0.55
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33715    | 0.33715    | 0.33715    |   0.0 |  2.37
Other   |            | 0.03987    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343788 ave 343788 max 343788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343788
Ave neighs/atom = 85.947
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17554.542   -17554.542   -17693.158   -17693.158    268.16344    268.16344    44484.402    44484.402   -45.983869   -45.983869 
    4000   -17551.485   -17551.485    -17693.72    -17693.72    275.16471    275.16471    44474.326    44474.326    488.85232    488.85232 
Loop time of 15.0629 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.736 ns/day, 4.184 hours/ns, 66.388 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.629     | 14.629     | 14.629     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11815    | 0.11815    | 0.11815    |   0.0 |  0.78
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.2963     | 0.2963     | 0.2963     |   0.0 |  1.97
Other   |            | 0.01965    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343696 ave 343696 max 343696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343696
Ave neighs/atom = 85.924
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17551.485   -17551.485    -17693.72    -17693.72    275.16471    275.16471    44474.326    44474.326    488.85232    488.85232 
    5000   -17557.147   -17557.147   -17695.138   -17695.138    266.95406    266.95406    44451.015    44451.015    1227.6069    1227.6069 
Loop time of 15.6838 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.509 ns/day, 4.357 hours/ns, 63.760 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.228     | 15.228     | 15.228     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078298   | 0.078298   | 0.078298   |   0.0 |  0.50
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31723    | 0.31723    | 0.31723    |   0.0 |  2.02
Other   |            | 0.05992    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343718 ave 343718 max 343718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343718
Ave neighs/atom = 85.9295
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 = 271.880233129144, Press = -16.3102364862794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17557.147   -17557.147   -17695.138   -17695.138    266.95406    266.95406    44451.015    44451.015    1227.6069    1227.6069 
    6000   -17550.774   -17550.774   -17693.164   -17693.164    275.46368    275.46368    44445.986    44445.986    1947.5147    1947.5147 
Loop time of 15.2041 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.683 ns/day, 4.223 hours/ns, 65.772 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.805     | 14.805     | 14.805     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038131   | 0.038131   | 0.038131   |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32127    | 0.32127    | 0.32127    |   0.0 |  2.11
Other   |            | 0.03975    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343716 ave 343716 max 343716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343716
Ave neighs/atom = 85.929
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 = 272.796210454379, Press = -35.7980362229925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17550.774   -17550.774   -17693.164   -17693.164    275.46368    275.46368    44445.986    44445.986    1947.5147    1947.5147 
    7000   -17556.714   -17556.714    -17697.94    -17697.94    273.21004    273.21004    44491.338    44491.338   -1210.5067   -1210.5067 
Loop time of 13.8977 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.217 ns/day, 3.860 hours/ns, 71.954 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.335     | 13.335     | 13.335     |   0.0 | 95.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098248   | 0.098248   | 0.098248   |   0.0 |  0.71
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4139     | 0.4139     | 0.4139     |   0.0 |  2.98
Other   |            | 0.05009    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343738 ave 343738 max 343738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343738
Ave neighs/atom = 85.9345
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 = 272.946345760768, Press = -30.8451032305444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17556.714   -17556.714    -17697.94    -17697.94    273.21004    273.21004    44491.338    44491.338   -1210.5067   -1210.5067 
    8000   -17553.501   -17553.501   -17692.375   -17692.375    268.66074    268.66074     44509.63     44509.63   -1143.9584   -1143.9584 
Loop time of 13.6093 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.349 ns/day, 3.780 hours/ns, 73.479 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.19      | 13.19      | 13.19      |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057829   | 0.057829   | 0.057829   |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32186    | 0.32186    | 0.32186    |   0.0 |  2.36
Other   |            | 0.03981    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343794 ave 343794 max 343794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343794
Ave neighs/atom = 85.9485
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 = 272.892428085098, Press = -0.903045030816264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17553.501   -17553.501   -17692.375   -17692.375    268.66074    268.66074     44509.63     44509.63   -1143.9584   -1143.9584 
    9000   -17547.455   -17547.455   -17693.139   -17693.139    281.83625    281.83625    44488.452    44488.452   -137.42933   -137.42933 
Loop time of 14.4833 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.966 ns/day, 4.023 hours/ns, 69.045 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.019     | 14.019     | 14.019     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048462   | 0.048462   | 0.048462   |   0.0 |  0.33
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.37558    | 0.37558    | 0.37558    |   0.0 |  2.59
Other   |            | 0.03972    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343724 ave 343724 max 343724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343724
Ave neighs/atom = 85.931
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 = 273.494139468592, Press = 1.25431796565184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17547.455   -17547.455   -17693.139   -17693.139    281.83625    281.83625    44488.452    44488.452   -137.42933   -137.42933 
   10000   -17554.073   -17554.073   -17697.852   -17697.852    278.14882    278.14882    44463.891    44463.891    162.63172    162.63172 
Loop time of 14.6951 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.879 ns/day, 4.082 hours/ns, 68.050 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.158     | 14.158     | 14.158     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078343   | 0.078343   | 0.078343   |   0.0 |  0.53
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.41869    | 0.41869    | 0.41869    |   0.0 |  2.85
Other   |            | 0.03982    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343750 ave 343750 max 343750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343750
Ave neighs/atom = 85.9375
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 = 273.587243609345, Press = 0.797202345754668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17554.073   -17554.073   -17697.852   -17697.852    278.14882    278.14882    44463.891    44463.891    162.63172    162.63172 
   11000   -17552.781   -17552.781   -17693.556   -17693.556    272.33848    272.33848     44453.86     44453.86    1375.2368    1375.2368 
Loop time of 14.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.771 ns/day, 4.159 hours/ns, 66.791 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.522     | 14.522     | 14.522     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078919   | 0.078919   | 0.078919   |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31115    | 0.31115    | 0.31115    |   0.0 |  2.08
Other   |            | 0.05971    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343728 ave 343728 max 343728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343728
Ave neighs/atom = 85.932
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 = 273.536291273283, Press = -4.70843453786764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17552.781   -17552.781   -17693.556   -17693.556    272.33848    272.33848     44453.86     44453.86    1375.2368    1375.2368 
   12000    -17555.27    -17555.27   -17696.664   -17696.664    273.53711    273.53711    44495.725    44495.725   -1171.3777   -1171.3777 
Loop time of 14.8368 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.823 ns/day, 4.121 hours/ns, 67.400 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.329     | 14.329     | 14.329     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1382     | 0.1382     | 0.1382     |   0.0 |  0.93
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31987    | 0.31987    | 0.31987    |   0.0 |  2.16
Other   |            | 0.04968    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343726 ave 343726 max 343726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343726
Ave neighs/atom = 85.9315
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 = 273.350836421515, Press = -9.08546961309841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17555.27    -17555.27   -17696.664   -17696.664    273.53711    273.53711    44495.725    44495.725   -1171.3777   -1171.3777 
   13000   -17557.112   -17557.112    -17696.84    -17696.84    270.31239    270.31239    44533.517    44533.517   -3085.5463   -3085.5463 
Loop time of 14.8635 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.813 ns/day, 4.129 hours/ns, 67.279 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.303     | 14.303     | 14.303     |   0.0 | 96.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089009   | 0.089009   | 0.089009   |   0.0 |  0.60
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43175    | 0.43175    | 0.43175    |   0.0 |  2.90
Other   |            | 0.03971    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343754 ave 343754 max 343754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343754
Ave neighs/atom = 85.9385
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 = 273.279683537536, Press = -2.74118211500363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17557.112   -17557.112    -17696.84    -17696.84    270.31239    270.31239    44533.517    44533.517   -3085.5463   -3085.5463 
   14000   -17552.725   -17552.725   -17693.661   -17693.661    272.64979    272.64979    44484.735    44484.735   -162.22991   -162.22991 
Loop time of 14.1805 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.093 ns/day, 3.939 hours/ns, 70.520 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.603     | 13.603     | 13.603     |   0.0 | 95.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058199   | 0.058199   | 0.058199   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45915    | 0.45915    | 0.45915    |   0.0 |  3.24
Other   |            | 0.05965    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343726 ave 343726 max 343726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343726
Ave neighs/atom = 85.9315
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 = 273.069575297888, Press = 4.70235607691549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17552.725   -17552.725   -17693.661   -17693.661    272.64979    272.64979    44484.735    44484.735   -162.22991   -162.22991 
   15000   -17552.622   -17552.622    -17695.23    -17695.23    275.88431    275.88431    44467.645    44467.645    499.64829    499.64829 
Loop time of 14.1776 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.094 ns/day, 3.938 hours/ns, 70.534 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.819     | 13.819     | 13.819     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11822    | 0.11822    | 0.11822    |   0.0 |  0.83
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22102    | 0.22102    | 0.22102    |   0.0 |  1.56
Other   |            | 0.01964    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343732 ave 343732 max 343732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343732
Ave neighs/atom = 85.933
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 = 272.978958510939, Press = -0.631926155288582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17552.622   -17552.622    -17695.23    -17695.23    275.88431    275.88431    44467.645    44467.645    499.64829    499.64829 
   16000   -17549.303   -17549.303   -17691.773   -17691.773    275.61859    275.61859    44478.373    44478.373    541.86848    541.86848 
Loop time of 14.6735 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.888 ns/day, 4.076 hours/ns, 68.150 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.155     | 14.155     | 14.155     |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058017   | 0.058017   | 0.058017   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40094    | 0.40094    | 0.40094    |   0.0 |  2.73
Other   |            | 0.05963    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343768 ave 343768 max 343768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343768
Ave neighs/atom = 85.942
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 = 272.957147706682, Press = -3.03025054459637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17549.303   -17549.303   -17691.773   -17691.773    275.61859    275.61859    44478.373    44478.373    541.86848    541.86848 
   17000   -17555.394   -17555.394   -17696.446   -17696.446    272.87374    272.87374    44485.961    44485.961   -647.73331   -647.73331 
Loop time of 13.7656 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.277 ns/day, 3.824 hours/ns, 72.645 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.287     | 13.287     | 13.287     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078039   | 0.078039   | 0.078039   |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3606     | 0.3606     | 0.3606     |   0.0 |  2.62
Other   |            | 0.03996    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343714 ave 343714 max 343714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343714
Ave neighs/atom = 85.9285
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 = 273.046442621367, Press = -1.32406720428505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17555.394   -17555.394   -17696.446   -17696.446    272.87374    272.87374    44485.961    44485.961   -647.73331   -647.73331 
   18000   -17552.388   -17552.388   -17696.671   -17696.671    279.12499    279.12499    44496.084    44496.084    -1215.479    -1215.479 
Loop time of 13.3747 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.460 ns/day, 3.715 hours/ns, 74.768 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.961     | 12.961     | 12.961     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077963   | 0.077963   | 0.077963   |   0.0 |  0.58
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25533    | 0.25533    | 0.25533    |   0.0 |  1.91
Other   |            | 0.08005    |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343728 ave 343728 max 343728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343728
Ave neighs/atom = 85.932
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 = 273.039950668032, Press = 1.99151917687798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17552.388   -17552.388   -17696.671   -17696.671    279.12499    279.12499    44496.084    44496.084    -1215.479    -1215.479 
   19000   -17554.306   -17554.306   -17695.869   -17695.869    273.86424    273.86424    44448.262    44448.262    1159.2301    1159.2301 
Loop time of 12.4077 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.963 ns/day, 3.447 hours/ns, 80.595 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.021     | 12.021     | 12.021     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057824   | 0.057824   | 0.057824   |   0.0 |  0.47
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28923    | 0.28923    | 0.28923    |   0.0 |  2.33
Other   |            | 0.03975    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343732 ave 343732 max 343732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343732
Ave neighs/atom = 85.933
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 = 272.921539396251, Press = 1.13772243013502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17554.306   -17554.306   -17695.869   -17695.869    273.86424    273.86424    44448.262    44448.262    1159.2301    1159.2301 
   20000    -17555.33    -17555.33   -17695.459   -17695.459    271.08857    271.08857    44435.241    44435.241    1890.8115    1890.8115 
Loop time of 12.6042 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.855 ns/day, 3.501 hours/ns, 79.338 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.207     | 12.207     | 12.207     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057502   | 0.057502   | 0.057502   |   0.0 |  0.46
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.29985    | 0.29985    | 0.29985    |   0.0 |  2.38
Other   |            | 0.03956    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343754 ave 343754 max 343754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343754
Ave neighs/atom = 85.9385
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 = 272.914468271833, Press = -2.20120408307707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17555.33    -17555.33   -17695.459   -17695.459    271.08857    271.08857    44435.241    44435.241    1890.8115    1890.8115 
   21000    -17553.76    -17553.76   -17695.584   -17695.584    274.36756    274.36756    44487.021    44487.021   -493.29037   -493.29037 
Loop time of 12.6291 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.841 ns/day, 3.508 hours/ns, 79.182 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.202     | 12.202     | 12.202     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037502   | 0.037502   | 0.037502   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31007    | 0.31007    | 0.31007    |   0.0 |  2.46
Other   |            | 0.07963    |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343794 ave 343794 max 343794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343794
Ave neighs/atom = 85.9485
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 = 272.881596855849, Press = -3.57510977862915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17553.76    -17553.76   -17695.584   -17695.584    274.36756    274.36756    44487.021    44487.021   -493.29037   -493.29037 
   22000   -17555.667   -17555.667   -17696.442   -17696.442    272.33933    272.33933    44498.687    44498.687   -1288.6694   -1288.6694 
Loop time of 12.6792 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.814 ns/day, 3.522 hours/ns, 78.869 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.341     | 12.341     | 12.341     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077835   | 0.077835   | 0.077835   |   0.0 |  0.61
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.24035    | 0.24035    | 0.24035    |   0.0 |  1.90
Other   |            | 0.01989    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343720 ave 343720 max 343720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343720
Ave neighs/atom = 85.93
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 = 272.874406703619, Press = -1.55738632064204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17555.667   -17555.667   -17696.442   -17696.442    272.33933    272.33933    44498.687    44498.687   -1288.6694   -1288.6694 
   23000   -17551.348   -17551.348   -17691.437   -17691.437    271.01318    271.01318    44478.218    44478.218    556.14341    556.14341 
Loop time of 12.6007 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.857 ns/day, 3.500 hours/ns, 79.360 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.201     | 12.201     | 12.201     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037425   | 0.037425   | 0.037425   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3229     | 0.3229     | 0.3229     |   0.0 |  2.56
Other   |            | 0.03956    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343738 ave 343738 max 343738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343738
Ave neighs/atom = 85.9345
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 = 272.859061670382, Press = 0.39626450242635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17551.348   -17551.348   -17691.437   -17691.437    271.01318    271.01318    44478.218    44478.218    556.14341    556.14341 
   24000   -17555.104   -17555.104    -17696.85    -17696.85    274.21736    274.21736    44452.098    44452.098    888.47525    888.47525 
Loop time of 12.7694 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.766 ns/day, 3.547 hours/ns, 78.312 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.348     | 12.348     | 12.348     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11803    | 0.11803    | 0.11803    |   0.0 |  0.92
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26326    | 0.26326    | 0.26326    |   0.0 |  2.06
Other   |            | 0.03988    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343728 ave 343728 max 343728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343728
Ave neighs/atom = 85.932
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 = 272.884218156028, Press = -1.31241937355943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17555.104   -17555.104    -17696.85    -17696.85    274.21736    274.21736    44452.098    44452.098    888.47525    888.47525 
   25000   -17548.827   -17548.827    -17695.26    -17695.26    283.28396    283.28396    44507.404    44507.404   -1311.8223   -1311.8223 
Loop time of 12.7442 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.780 ns/day, 3.540 hours/ns, 78.467 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.282     | 12.282     | 12.282     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10111    | 0.10111    | 0.10111    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.341      | 0.341      | 0.341      |   0.0 |  2.68
Other   |            | 0.01972    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343744 ave 343744 max 343744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343744
Ave neighs/atom = 85.936
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 = 272.968181860647, Press = -2.3382248807891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17548.827   -17548.827    -17695.26    -17695.26    283.28396    283.28396    44507.404    44507.404   -1311.8223   -1311.8223 
   26000   -17557.147   -17557.147   -17697.801   -17697.801    272.10457    272.10457    44505.966    44505.966   -1903.8158   -1903.8158 
Loop time of 12.8013 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.749 ns/day, 3.556 hours/ns, 78.117 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.301     | 12.301     | 12.301     |   0.0 | 96.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058125   | 0.058125   | 0.058125   |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34168    | 0.34168    | 0.34168    |   0.0 |  2.67
Other   |            | 0.1        |            |       |  0.78

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343694 ave 343694 max 343694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343694
Ave neighs/atom = 85.9235
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 = 273.003043489994, Press = -0.615782391504265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17557.147   -17557.147   -17697.801   -17697.801    272.10457    272.10457    44505.966    44505.966   -1903.8158   -1903.8158 
   27000   -17555.397   -17555.397   -17696.483   -17696.483    272.94079    272.94079    44471.973    44471.973   -11.610874   -11.610874 
Loop time of 12.7066 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.800 ns/day, 3.530 hours/ns, 78.699 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.368     | 12.368     | 12.368     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058004   | 0.058004   | 0.058004   |   0.0 |  0.46
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.26122    | 0.26122    | 0.26122    |   0.0 |  2.06
Other   |            | 0.01973    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343728 ave 343728 max 343728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343728
Ave neighs/atom = 85.932
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 = 273.010345309338, Press = 2.85255855043606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17555.397   -17555.397   -17696.483   -17696.483    272.94079    272.94079    44471.973    44471.973   -11.610874   -11.610874 
   28000   -17549.671   -17549.671   -17692.956   -17692.956    277.19433    277.19433    44422.975    44422.975    3130.9455    3130.9455 
Loop time of 12.5789 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.869 ns/day, 3.494 hours/ns, 79.498 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.111     | 12.111     | 12.111     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097604   | 0.097604   | 0.097604   |   0.0 |  0.78
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35039    | 0.35039    | 0.35039    |   0.0 |  2.79
Other   |            | 0.01974    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  343728 ave 343728 max 343728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343728
Ave neighs/atom = 85.932
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
44477.2814600658

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0