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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.066269248723984*${_u_distance}
variable latticeconst_converted equal 4.066269248723984*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06626924872398
Lattice spacing in x,y,z = 4.06627 4.06627 4.06627
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6627 40.6627 40.6627)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020473 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style bop
pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Al
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06
comm_modify cutoff 12.7
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67233.9143275842    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*1*${_u_distance})
variable      V0_metal equal 67233.9143275842/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67233.9143275842*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67233.9143275842 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 = 6.2
  ghost atom cutoff = 12.7
  binsize = 3.1, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair bop, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.35 | 11.35 | 11.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13300.201   -13300.201   -13441.395   -13441.395       273.15       273.15    67233.914    67233.914   -7505.3208   -7505.3208 
    1000   -13147.462   -13147.462    -13285.02    -13285.02     266.1141     266.1141    66738.925    66738.925   -1161.5089   -1161.5089 
Loop time of 550.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.157 ns/day, 152.820 hours/ns, 1.818 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 549.51     | 549.51     | 549.51     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22416    | 0.22416    | 0.22416    |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31337    | 0.31337    | 0.31337    |   0.0 |  0.06
Other   |            | 0.1038     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13147.462   -13147.462    -13285.02    -13285.02     266.1141     266.1141    66738.925    66738.925   -1161.5089   -1161.5089 
    2000   -13160.365   -13160.365   -13297.781   -13297.781    265.84108    265.84108      66639.9      66639.9    63.139401    63.139401 
Loop time of 567.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.152 ns/day, 157.554 hours/ns, 1.763 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    | 566.43     | 566.43     | 566.43     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21528    | 0.21528    | 0.21528    |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4042     | 0.4042     | 0.4042     |   0.0 |  0.07
Other   |            | 0.1422     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220438 ave 220438 max 220438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220438
Ave neighs/atom = 55.1095
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13160.365   -13160.365   -13297.781   -13297.781    265.84108    265.84108      66639.9      66639.9    63.139401    63.139401 
    3000   -13152.342   -13152.342   -13299.085   -13299.085    283.88399    283.88399    66615.036    66615.036    421.87872    421.87872 
Loop time of 665.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.822 hours/ns, 1.503 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 664.53     | 664.53     | 664.53     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28777    | 0.28777    | 0.28777    |   0.0 |  0.04
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.49701    | 0.49701    | 0.49701    |   0.0 |  0.07
Other   |            | 0.04448    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220454 ave 220454 max 220454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220454
Ave neighs/atom = 55.1135
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13152.342   -13152.342   -13299.085   -13299.085    283.88399    283.88399    66615.036    66615.036    421.87872    421.87872 
    4000    -13157.19    -13157.19   -13300.444   -13300.444    277.13413    277.13413    66625.384    66625.384    313.76684    313.76684 
Loop time of 678.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.507 hours/ns, 1.474 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 677.88     | 677.88     | 677.88     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16808    | 0.16808    | 0.16808    |   0.0 |  0.02
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47661    | 0.47661    | 0.47661    |   0.0 |  0.07
Other   |            | 0.105      |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219942 ave 219942 max 219942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219942
Ave neighs/atom = 54.9855
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) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13157.19    -13157.19   -13300.444   -13300.444    277.13413    277.13413    66625.384    66625.384    313.76684    313.76684 
    5000   -13156.177   -13156.177   -13300.044   -13300.044    278.32225    278.32225    66630.142    66630.142    260.09791    260.09791 
Loop time of 645.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.388 hours/ns, 1.548 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 645.02     | 645.02     | 645.02     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21702    | 0.21702    | 0.21702    |   0.0 |  0.03
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47784    | 0.47784    | 0.47784    |   0.0 |  0.07
Other   |            | 0.08436    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220152 ave 220152 max 220152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220152
Ave neighs/atom = 55.038
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 = 270.812207620165, Press = 523.880793112426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13156.177   -13156.177   -13300.044   -13300.044    278.32225    278.32225    66630.142    66630.142    260.09791    260.09791 
    6000   -13154.158   -13154.158   -13297.236   -13297.236    276.79427    276.79427    66619.856    66619.856    343.88201    343.88201 
Loop time of 607.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 168.739 hours/ns, 1.646 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 606.94     | 606.94     | 606.94     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17624    | 0.17624    | 0.17624    |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3151     | 0.3151     | 0.3151     |   0.0 |  0.05
Other   |            | 0.02429    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220244 ave 220244 max 220244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220244
Ave neighs/atom = 55.061
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 = 272.490070407453, Press = 55.035700154486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13154.158   -13154.158   -13297.236   -13297.236    276.79427    276.79427    66619.856    66619.856    343.88201    343.88201 
    7000   -13158.331   -13158.331   -13295.627   -13295.627     265.6091     265.6091    66660.898    66660.898   -195.22125   -195.22125 
Loop time of 556.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.155 ns/day, 154.545 hours/ns, 1.797 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 555.82     | 555.82     | 555.82     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12683    | 0.12683    | 0.12683    |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33304    | 0.33304    | 0.33304    |   0.0 |  0.06
Other   |            | 0.08452    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220334 ave 220334 max 220334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220334
Ave neighs/atom = 55.0835
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 = 272.927865462598, Press = 24.7583042806893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13158.331   -13158.331   -13295.627   -13295.627     265.6091     265.6091    66660.898    66660.898   -195.22125   -195.22125 
    8000   -13155.213   -13155.213   -13293.758   -13293.758    268.02448    268.02448    66694.893    66694.893   -631.70383   -631.70383 
Loop time of 499.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.884 hours/ns, 2.000 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 499.59     | 499.59     | 499.59     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10695    | 0.10695    | 0.10695    |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22169    | 0.22169    | 0.22169    |   0.0 |  0.04
Other   |            | 0.06417    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220502 ave 220502 max 220502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220502
Ave neighs/atom = 55.1255
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 = 272.992011934527, Press = 9.67061133360428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13155.213   -13155.213   -13293.758   -13293.758    268.02448    268.02448    66694.893    66694.893   -631.70383   -631.70383 
    9000   -13157.025   -13157.025   -13297.216   -13297.216    271.20875    271.20875     66701.45     66701.45   -613.64426   -613.64426 
Loop time of 531.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.163 ns/day, 147.660 hours/ns, 1.881 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 530.95     | 530.95     | 530.95     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18679    | 0.18679    | 0.18679    |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39911    | 0.39911    | 0.39911    |   0.0 |  0.08
Other   |            | 0.04414    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220476 ave 220476 max 220476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220476
Ave neighs/atom = 55.119
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 = 272.829056806898, Press = 0.647231552989743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13157.025   -13157.025   -13297.216   -13297.216    271.20875    271.20875     66701.45     66701.45   -613.64426   -613.64426 
   10000   -13155.577   -13155.577   -13296.496   -13296.496    272.61661    272.61661    66687.779    66687.779   -437.33266   -437.33266 
Loop time of 624.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.138 ns/day, 173.428 hours/ns, 1.602 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 623.78     | 623.78     | 623.78     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18588    | 0.18588    | 0.18588    |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31161    | 0.31161    | 0.31161    |   0.0 |  0.05
Other   |            | 0.06396    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220094 ave 220094 max 220094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220094
Ave neighs/atom = 55.0235
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 = 272.924980954847, Press = -4.46673257733148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13155.577   -13155.577   -13296.496   -13296.496    272.61661    272.61661    66687.779    66687.779   -437.33266   -437.33266 
   11000   -13159.008   -13159.008   -13300.906   -13300.906    274.50996    274.50996    66634.479    66634.479    180.82602    180.82602 
Loop time of 535.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.161 ns/day, 148.675 hours/ns, 1.868 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 534.66     | 534.66     | 534.66     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.03
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29884    | 0.29884    | 0.29884    |   0.0 |  0.06
Other   |            | 0.1039     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220306 ave 220306 max 220306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220306
Ave neighs/atom = 55.0765
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 = 272.818106974277, Press = -1.44667229643521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13159.008   -13159.008   -13300.906   -13300.906    274.50996    274.50996    66634.479    66634.479    180.82602    180.82602 
   12000   -13153.283   -13153.283   -13295.786   -13295.786    275.68073    275.68073    66615.144    66615.144    362.86344    362.86344 
Loop time of 475.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.185 hours/ns, 2.101 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.51     | 475.51     | 475.51     |   0.0 | 99.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12648    | 0.12648    | 0.12648    |   0.0 |  0.03
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.17984    | 0.17984    | 0.17984    |   0.0 |  0.04
Other   |            | 0.04399    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220122 ave 220122 max 220122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220122
Ave neighs/atom = 55.0305
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 = 272.735496290828, Press = 2.0955445170215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13153.283   -13153.283   -13295.786   -13295.786    275.68073    275.68073    66615.144    66615.144    362.86344    362.86344 
   13000   -13156.195   -13156.195   -13295.892   -13295.892    270.25445    270.25445    66612.693    66612.693    413.17319    413.17319 
Loop time of 403.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 112.020 hours/ns, 2.480 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.86     | 402.86     | 402.86     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18749    | 0.18749    | 0.18749    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18298    | 0.18298    | 0.18298    |   0.0 |  0.05
Other   |            | 0.04448    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220282 ave 220282 max 220282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220282
Ave neighs/atom = 55.0705
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 = 272.620260710096, Press = 2.91573314447085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13156.195   -13156.195   -13295.892   -13295.892    270.25445    270.25445    66612.693    66612.693    413.17319    413.17319 
   14000   -13156.829   -13156.829   -13297.688   -13297.688    272.50168    272.50168    66615.084    66615.084    366.59306    366.59306 
Loop time of 383.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.567 hours/ns, 2.607 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.21     | 383.21     | 383.21     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26332    | 0.26332    | 0.26332    |   0.0 |  0.07
Other   |            | 0.04423    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220512 ave 220512 max 220512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220512
Ave neighs/atom = 55.128
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 = 272.589372966704, Press = 3.95499526428833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13156.829   -13156.829   -13297.688   -13297.688    272.50168    272.50168    66615.084    66615.084    366.59306    366.59306 
   15000   -13153.979   -13153.979   -13295.554   -13295.554    273.88713    273.88713    66605.524    66605.524     535.1639     535.1639 
Loop time of 455.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.433 hours/ns, 2.197 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 454.64     | 454.64     | 454.64     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16759    | 0.16759    | 0.16759    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28368    | 0.28368    | 0.28368    |   0.0 |  0.06
Other   |            | 0.06441    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220398 ave 220398 max 220398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220398
Ave neighs/atom = 55.0995
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 = 272.49648710242, Press = 8.12016994147255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13153.979   -13153.979   -13295.554   -13295.554    273.88713    273.88713    66605.524    66605.524     535.1639     535.1639 
   16000   -13158.047   -13158.047   -13297.767   -13297.767    270.29749    270.29749     66682.51     66682.51   -355.44606   -355.44606 
Loop time of 415.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.302 hours/ns, 2.409 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 414.59     | 414.59     | 414.59     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14571    | 0.14571    | 0.14571    |   0.0 |  0.04
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30509    | 0.30509    | 0.30509    |   0.0 |  0.07
Other   |            | 0.04569    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220270 ave 220270 max 220270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220270
Ave neighs/atom = 55.0675
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 = 272.479602246125, Press = 6.52304755559184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13158.047   -13158.047   -13297.767   -13297.767    270.29749    270.29749     66682.51     66682.51   -355.44606   -355.44606 
   17000   -13154.259   -13154.259   -13298.024   -13298.024    278.12441    278.12441    66699.853    66699.853   -592.70395   -592.70395 
Loop time of 461.306 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.141 hours/ns, 2.168 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 460.75     | 460.75     | 460.75     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18902    | 0.18902    | 0.18902    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32542    | 0.32542    | 0.32542    |   0.0 |  0.07
Other   |            | 0.04467    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220352 ave 220352 max 220352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220352
Ave neighs/atom = 55.088
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 = 272.445208221359, Press = 3.88351796476427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13154.259   -13154.259   -13298.024   -13298.024    278.12441    278.12441    66699.853    66699.853   -592.70395   -592.70395 
   18000   -13153.535   -13153.535   -13293.413   -13293.413    270.60327    270.60327    66694.863    66694.863   -535.19901   -535.19901 
Loop time of 520.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.539 hours/ns, 1.922 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 519.75     | 519.75     | 519.75     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18925    | 0.18925    | 0.18925    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31424    | 0.31424    | 0.31424    |   0.0 |  0.06
Other   |            | 0.08487    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220008 ave 220008 max 220008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220008
Ave neighs/atom = 55.002
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 = 272.608567533098, Press = 2.25242518951715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13153.535   -13153.535   -13293.413   -13293.413    270.60327    270.60327    66694.863    66694.863   -535.19901   -535.19901 
   19000   -13155.611   -13155.611   -13297.528   -13297.528    274.54917    274.54917    66691.325    66691.325   -478.95888   -478.95888 
Loop time of 421.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 117.157 hours/ns, 2.371 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 421.33     | 421.33     | 421.33     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10754    | 0.10754    | 0.10754    |   0.0 |  0.03
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.26442    | 0.26442    | 0.26442    |   0.0 |  0.06
Other   |            | 0.06472    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220678 ave 220678 max 220678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220678
Ave neighs/atom = 55.1695
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 = 272.711721048185, Press = 1.05566386689524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13155.611   -13155.611   -13297.528   -13297.528    274.54917    274.54917    66691.325    66691.325   -478.95888   -478.95888 
   20000   -13158.641   -13158.641    -13298.57    -13298.57    270.70279    270.70279    66681.758    66681.758   -374.95956   -374.95956 
Loop time of 466.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.185 ns/day, 129.532 hours/ns, 2.144 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 465.82     | 465.82     | 465.82     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14571    | 0.14571    | 0.14571    |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30058    | 0.30058    | 0.30058    |   0.0 |  0.06
Other   |            | 0.04391    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220032 ave 220032 max 220032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220032
Ave neighs/atom = 55.008
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 = 272.738495179131, Press = -1.2703719643448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13158.641   -13158.641    -13298.57    -13298.57    270.70279    270.70279    66681.758    66681.758   -374.95956   -374.95956 
   21000   -13153.608   -13153.608   -13292.764   -13292.764    269.20711    269.20711    66601.493    66601.493     519.8671     519.8671 
Loop time of 453.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.107 hours/ns, 2.203 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 453.56     | 453.56     | 453.56     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16479    | 0.16479    | 0.16479    |   0.0 |  0.04
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21886    | 0.21886    | 0.21886    |   0.0 |  0.05
Other   |            | 0.04378    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220324 ave 220324 max 220324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220324
Ave neighs/atom = 55.081
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 = 272.81150726177, Press = -1.06422729238252
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13153.608   -13153.608   -13292.764   -13292.764    269.20711    269.20711    66601.493    66601.493     519.8671     519.8671 
   22000   -13154.533   -13154.533   -13297.591   -13297.591    276.75444    276.75444    66565.274    66565.274    1013.4876    1013.4876 
Loop time of 410.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.048 hours/ns, 2.436 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 410.18     | 410.18     | 410.18     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08505    | 0.08505    | 0.08505    |   0.0 |  0.02
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.27883    | 0.27883    | 0.27883    |   0.0 |  0.07
Other   |            | 0.02383    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220756 ave 220756 max 220756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220756
Ave neighs/atom = 55.189
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 = 272.875782304674, Press = 0.822303270205053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13154.533   -13154.533   -13297.591   -13297.591    276.75444    276.75444    66565.274    66565.274    1013.4876    1013.4876 
   23000   -13155.788   -13155.788   -13295.603   -13295.603    270.48018    270.48018    66576.056    66576.056    786.71621    786.71621 
Loop time of 383.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.600 hours/ns, 2.606 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.29     | 383.29     | 383.29     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14574    | 0.14574    | 0.14574    |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.24143    | 0.24143    | 0.24143    |   0.0 |  0.06
Other   |            | 0.08459    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220528 ave 220528 max 220528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220528
Ave neighs/atom = 55.132
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 = 273.000053206057, Press = 1.76109315633675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13155.788   -13155.788   -13295.603   -13295.603    270.48018    270.48018    66576.056    66576.056    786.71621    786.71621 
   24000   -13152.373   -13152.373   -13294.591   -13294.591    275.13005    275.13005    66613.367    66613.367    411.72341    411.72341 
Loop time of 406.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.213 ns/day, 112.868 hours/ns, 2.461 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.78     | 405.78     | 405.78     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15615    | 0.15615    | 0.15615    |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36494    | 0.36494    | 0.36494    |   0.0 |  0.09
Other   |            | 0.0242     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220360 ave 220360 max 220360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220360
Ave neighs/atom = 55.09
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 = 273.009347552207, Press = 2.18417957424617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13152.373   -13152.373   -13294.591   -13294.591    275.13005    275.13005    66613.367    66613.367    411.72341    411.72341 
   25000    -13156.32    -13156.32   -13300.086   -13300.086    278.12428    278.12428    66639.628    66639.628     192.3056     192.3056 
Loop time of 502.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.172 ns/day, 139.615 hours/ns, 1.990 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 502.09     | 502.09     | 502.09     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19623    | 0.19623    | 0.19623    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28152    | 0.28152    | 0.28152    |   0.0 |  0.06
Other   |            | 0.0442     |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220562 ave 220562 max 220562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220562
Ave neighs/atom = 55.1405
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 = 272.984388511313, Press = 2.47351620890689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13156.32    -13156.32   -13300.086   -13300.086    278.12428    278.12428    66639.628    66639.628     192.3056     192.3056 
   26000   -13157.457   -13157.457   -13297.797   -13297.797    271.49826    271.49826    66765.001    66765.001    -1360.238    -1360.238 
Loop time of 507.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 140.951 hours/ns, 1.971 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 506.9      | 506.9      | 506.9      |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19637    | 0.19637    | 0.19637    |   0.0 |  0.04
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30176    | 0.30176    | 0.30176    |   0.0 |  0.06
Other   |            | 0.02406    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220104 ave 220104 max 220104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220104
Ave neighs/atom = 55.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.969602437136, Press = 2.99592312406636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13157.457   -13157.457   -13297.797   -13297.797    271.49826    271.49826    66765.001    66765.001    -1360.238    -1360.238 
   27000   -13158.598   -13158.598   -13298.998   -13298.998     271.6128     271.6128    66753.043    66753.043   -1222.1645   -1222.1645 
Loop time of 521.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.839 hours/ns, 1.918 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    | 520.79     | 520.79     | 520.79     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22887    | 0.22887    | 0.22887    |   0.0 |  0.04
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34803    | 0.34803    | 0.34803    |   0.0 |  0.07
Other   |            | 0.05381    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219926 ave 219926 max 219926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219926
Ave neighs/atom = 54.9815
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 = 272.892215742455, Press = 1.3908450368248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13158.598   -13158.598   -13298.998   -13298.998     271.6128     271.6128    66753.043    66753.043   -1222.1645   -1222.1645 
   28000   -13156.307   -13156.307   -13297.282   -13297.282    272.72531    272.72531    66710.845    66710.845   -742.60304   -742.60304 
Loop time of 504.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.171 ns/day, 140.227 hours/ns, 1.981 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 504.31     | 504.31     | 504.31     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17549    | 0.17549    | 0.17549    |   0.0 |  0.03
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.30476    | 0.30476    | 0.30476    |   0.0 |  0.06
Other   |            | 0.02365    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  219910 ave 219910 max 219910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219910
Ave neighs/atom = 54.9775
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 = 272.919974986125, Press = 0.777387685879544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13156.307   -13156.307   -13297.282   -13297.282    272.72531    272.72531    66710.845    66710.845   -742.60304   -742.60304 
   29000   -13158.033   -13158.033   -13296.805   -13296.805    268.46464    268.46464    66693.648    66693.648    -525.9068    -525.9068 
Loop time of 584.122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.256 hours/ns, 1.712 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 583.41     | 583.41     | 583.41     |   0.0 | 99.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13338    | 0.13338    | 0.13338    |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.452      | 0.452      | 0.452      |   0.0 |  0.08
Other   |            | 0.1242     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220054 ave 220054 max 220054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220054
Ave neighs/atom = 55.0135
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 = 272.896121255057, Press = 0.663192313874344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13158.033   -13158.033   -13296.805   -13296.805    268.46464    268.46464    66693.648    66693.648    -525.9068    -525.9068 
   30000   -13155.465   -13155.465   -13296.873   -13296.873    273.56393    273.56393    66669.617    66669.617   -257.02251   -257.02251 
Loop time of 495.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.174 ns/day, 137.549 hours/ns, 2.019 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 494.65     | 494.65     | 494.65     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21643    | 0.21643    | 0.21643    |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26136    | 0.26136    | 0.26136    |   0.0 |  0.05
Other   |            | 0.04403    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220268 ave 220268 max 220268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220268
Ave neighs/atom = 55.067
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 = 272.905436535826, Press = 0.313575570563084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13155.465   -13155.465   -13296.873   -13296.873    273.56393    273.56393    66669.617    66669.617   -257.02251   -257.02251 
   31000   -13154.745   -13154.745   -13296.937   -13296.937    275.08059    275.08059    66591.709    66591.709    701.47476    701.47476 
Loop time of 420.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 116.940 hours/ns, 2.375 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 420.52     | 420.52     | 420.52     |   0.0 | 99.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15463    | 0.15463    | 0.15463    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26129    | 0.26129    | 0.26129    |   0.0 |  0.06
Other   |            | 0.04419    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220276 ave 220276 max 220276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220276
Ave neighs/atom = 55.069
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 = 272.92308786571, Press = -0.781902256960142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13154.745   -13154.745   -13296.937   -13296.937    275.08059    275.08059    66591.709    66591.709    701.47476    701.47476 
   32000   -13157.704   -13157.704   -13299.673   -13299.673    274.64964    274.64964    66518.359    66518.359    1519.1338    1519.1338 
Loop time of 486.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 135.181 hours/ns, 2.055 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 486.18     | 486.18     | 486.18     |   0.0 | 99.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14701    | 0.14701    | 0.14701    |   0.0 |  0.03
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.26324    | 0.26324    | 0.26324    |   0.0 |  0.05
Other   |            | 0.06441    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  220530 ave 220530 max 220530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220530
Ave neighs/atom = 55.1325
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
66649.2717999986

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0