# 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 3.6133156493306164*${_u_distance}
variable latticeconst_converted equal 3.6133156493306164*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564933062
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6297173106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6297173106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6297173106 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15     47175.63     47175.63    3430.8919    3430.8919 
    1000   -13849.002   -13849.002   -14003.684   -14003.684    299.24183    299.24183    48019.328    48019.328   -2367.7404   -2367.7404 
Loop time of 114.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.691 hours/ns, 8.765 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.85     | 113.85     | 113.85     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039679   | 0.039679   | 0.039679   |   0.0 |  0.03
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.18112    | 0.18112    | 0.18112    |   0.0 |  0.16
Other   |            | 0.01883    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13849.002   -13849.002   -14003.684   -14003.684    299.24183    299.24183    48019.328    48019.328   -2367.7404   -2367.7404 
    2000   -13859.305   -13859.305   -14012.236   -14012.236    295.85458    295.85458    47901.143    47901.143    142.62974    142.62974 
Loop time of 121.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.790 hours/ns, 8.221 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.31     | 121.31     | 121.31     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038449   | 0.038449   | 0.038449   |   0.0 |  0.03
Output  | 4.13e-05   | 4.13e-05   | 4.13e-05   |   0.0 |  0.00
Modify  | 0.25725    | 0.25725    | 0.25725    |   0.0 |  0.21
Other   |            | 0.03881    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      529250.0 ave      529250 max      529250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529250
Ave neighs/atom = 132.31250
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13859.305   -13859.305   -14012.236   -14012.236    295.85458    295.85458    47901.143    47901.143    142.62974    142.62974 
    3000   -13856.435   -13856.435   -14011.373   -14011.373    299.73786    299.73786    47942.165    47942.165   -746.16536   -746.16536 
Loop time of 127.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.386 hours/ns, 7.850 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.03     | 127.03     | 127.03     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078218   | 0.078218   | 0.078218   |   0.0 |  0.06
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.24243    | 0.24243    | 0.24243    |   0.0 |  0.19
Other   |            | 0.03871    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530996.0 ave      530996 max      530996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530996
Ave neighs/atom = 132.74900
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13856.435   -13856.435   -14011.373   -14011.373    299.73786    299.73786    47942.165    47942.165   -746.16536   -746.16536 
    4000   -13856.343   -13856.343   -14007.995   -14007.995    293.38063    293.38063    47939.837    47939.837   -455.49599   -455.49599 
Loop time of 123.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.197 hours/ns, 8.123 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.74     | 122.74     | 122.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038437   | 0.038437   | 0.038437   |   0.0 |  0.03
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.30763    | 0.30763    | 0.30763    |   0.0 |  0.25
Other   |            | 0.02054    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530960.0 ave      530960 max      530960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530960
Ave neighs/atom = 132.74000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13856.343   -13856.343   -14007.995   -14007.995    293.38063    293.38063    47939.837    47939.837   -455.49599   -455.49599 
    5000   -13859.978   -13859.978   -14007.154   -14007.154    284.72245    284.72245    47898.374    47898.374    826.36639    826.36639 
Loop time of 122.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.138 hours/ns, 8.137 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.55     | 122.55     | 122.55     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058394   | 0.058394   | 0.058394   |   0.0 |  0.05
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.245      | 0.245      | 0.245      |   0.0 |  0.20
Other   |            | 0.03886    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530340.0 ave      530340 max      530340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530340
Ave neighs/atom = 132.58500
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 = 293.810508600331, Press = 334.949140742266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13859.978   -13859.978   -14007.154   -14007.154    284.72245    284.72245    47898.374    47898.374    826.36639    826.36639 
    6000   -13853.348   -13853.348   -14008.924   -14008.924    300.97202    300.97202    47960.439    47960.439    -939.9283    -939.9283 
Loop time of 128.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.789 hours/ns, 7.762 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.48     | 128.48     | 128.48     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038232   | 0.038232   | 0.038232   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.28171    | 0.28171    | 0.28171    |   0.0 |  0.22
Other   |            | 0.03857    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530800.0 ave      530800 max      530800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530800
Ave neighs/atom = 132.70000
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 = 292.542087612406, Press = -15.9123680764073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13853.348   -13853.348   -14008.924   -14008.924    300.97202    300.97202    47960.439    47960.439    -939.9283    -939.9283 
    7000   -13859.988   -13859.988   -14009.647   -14009.647    289.52613    289.52613    47858.292    47858.292    1789.3869    1789.3869 
Loop time of 128.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.687 hours/ns, 7.784 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.09     | 128.09     | 128.09     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098241   | 0.098241   | 0.098241   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26694    | 0.26694    | 0.26694    |   0.0 |  0.21
Other   |            | 0.01888    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530778.0 ave      530778 max      530778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530778
Ave neighs/atom = 132.69450
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 = 292.973491953524, Press = 30.9873148031559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13859.988   -13859.988   -14009.647   -14009.647    289.52613    289.52613    47858.292    47858.292    1789.3869    1789.3869 
    8000   -13858.608   -13858.608   -14007.995   -14007.995     289.0005     289.0005    47971.786    47971.786   -1397.5379   -1397.5379 
Loop time of 122.729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.091 hours/ns, 8.148 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.41     | 122.41     | 122.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058298   | 0.058298   | 0.058298   |   0.0 |  0.05
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.21068    | 0.21068    | 0.21068    |   0.0 |  0.17
Other   |            | 0.05055    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531310.0 ave      531310 max      531310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531310
Ave neighs/atom = 132.82750
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 = 293.062142221266, Press = -12.2121180801499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13858.608   -13858.608   -14007.995   -14007.995     289.0005     289.0005    47971.786    47971.786   -1397.5379   -1397.5379 
    9000   -13855.399   -13855.399   -14005.368   -14005.368    290.12677    290.12677    47901.193    47901.193    1019.3209    1019.3209 
Loop time of 125.567 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.880 hours/ns, 7.964 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.17     | 125.17     | 125.17     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078457   | 0.078457   | 0.078457   |   0.0 |  0.06
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.28197    | 0.28197    | 0.28197    |   0.0 |  0.22
Other   |            | 0.03848    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530150.0 ave      530150 max      530150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530150
Ave neighs/atom = 132.53750
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 = 292.743708486337, Press = 11.590995033868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13855.399   -13855.399   -14005.368   -14005.368    290.12677    290.12677    47901.193    47901.193    1019.3209    1019.3209 
   10000   -13858.393   -13858.393   -14007.834   -14007.834    289.10437    289.10437    47922.369    47922.369    94.839529    94.839529 
Loop time of 129.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.096 hours/ns, 7.695 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.53     | 129.53     | 129.53     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05845    | 0.05845    | 0.05845    |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.29726    | 0.29726    | 0.29726    |   0.0 |  0.23
Other   |            | 0.05884    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530654.0 ave      530654 max      530654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530654
Ave neighs/atom = 132.66350
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 = 292.911950113022, Press = -0.97629757815103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13858.393   -13858.393   -14007.834   -14007.834    289.10437    289.10437    47922.369    47922.369    94.839529    94.839529 
   11000   -13858.433   -13858.433   -14007.174   -14007.174    287.74927    287.74927    47929.495    47929.495   -88.938413   -88.938413 
Loop time of 129.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.101 hours/ns, 7.695 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.46     | 129.46     | 129.46     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061612   | 0.061612   | 0.061612   |   0.0 |  0.05
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.39805    | 0.39805    | 0.39805    |   0.0 |  0.31
Other   |            | 0.03855    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530632.0 ave      530632 max      530632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530632
Ave neighs/atom = 132.65800
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 = 293.236925224341, Press = 3.67590997252865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13858.433   -13858.433   -14007.174   -14007.174    287.74927    287.74927    47929.495    47929.495   -88.938413   -88.938413 
   12000   -13854.763   -13854.763   -14006.924   -14006.924    294.36568    294.36568    47909.753    47909.753    638.60896    638.60896 
Loop time of 123.357 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.266 hours/ns, 8.107 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.07     | 123.07     | 123.07     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038387   | 0.038387   | 0.038387   |   0.0 |  0.03
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.23105    | 0.23105    | 0.23105    |   0.0 |  0.19
Other   |            | 0.01888    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530496.0 ave      530496 max      530496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530496
Ave neighs/atom = 132.62400
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 = 293.033828980709, Press = -0.69768942248398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13854.763   -13854.763   -14006.924   -14006.924    294.36568    294.36568    47909.753    47909.753    638.60896    638.60896 
   13000   -13859.424   -13859.424    -14009.66    -14009.66    290.64131    290.64131    47968.386    47968.386   -1362.3192   -1362.3192 
Loop time of 119.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.201 hours/ns, 8.367 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.13     | 119.13     | 119.13     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03784    | 0.03784    | 0.03784    |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.31874    | 0.31874    | 0.31874    |   0.0 |  0.27
Other   |            | 0.03575    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530658.0 ave      530658 max      530658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530658
Ave neighs/atom = 132.66450
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 = 292.981608292843, Press = 0.913730484205511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13859.424   -13859.424    -14009.66    -14009.66    290.64131    290.64131    47968.386    47968.386   -1362.3192   -1362.3192 
   14000   -13856.538   -13856.538   -14006.477   -14006.477    290.06785    290.06785      47874.4      47874.4    1695.5172    1695.5172 
Loop time of 118.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.843 hours/ns, 8.458 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.94     | 117.94     | 117.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038518   | 0.038518   | 0.038518   |   0.0 |  0.03
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.23463    | 0.23463    | 0.23463    |   0.0 |  0.20
Other   |            | 0.0191     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530848.0 ave      530848 max      530848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530848
Ave neighs/atom = 132.71200
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 = 292.933902053772, Press = 3.07433764598852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13856.538   -13856.538   -14006.477   -14006.477    290.06785    290.06785      47874.4      47874.4    1695.5172    1695.5172 
   15000    -13861.27    -13861.27   -14010.731   -14010.731    289.14301    289.14301     47983.18     47983.18   -1953.9293   -1953.9293 
Loop time of 120.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.361 hours/ns, 8.326 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.79     | 119.79     | 119.79     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058658   | 0.058658   | 0.058658   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.23574    | 0.23574    | 0.23574    |   0.0 |  0.20
Other   |            | 0.01887    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530922.0 ave      530922 max      530922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530922
Ave neighs/atom = 132.73050
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 = 292.769164257339, Press = -1.42594151913121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13861.27    -13861.27   -14010.731   -14010.731    289.14301    289.14301     47983.18     47983.18   -1953.9293   -1953.9293 
   16000   -13851.703   -13851.703   -14004.743   -14004.743    296.06741    296.06741    47878.063    47878.063    1868.5115    1868.5115 
Loop time of 112.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.322 hours/ns, 8.868 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.42     | 112.42     | 112.42     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038      | 0.038      | 0.038      |   0.0 |  0.03
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.28329    | 0.28329    | 0.28329    |   0.0 |  0.25
Other   |            | 0.01853    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530492.0 ave      530492 max      530492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530492
Ave neighs/atom = 132.62300
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 = 292.820731648463, Press = 3.36343376584697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13851.703   -13851.703   -14004.743   -14004.743    296.06741    296.06741    47878.063    47878.063    1868.5115    1868.5115 
   17000   -13858.205   -13858.205   -14010.154   -14010.154    293.95634    293.95634    47936.937    47936.937   -458.09631   -458.09631 
Loop time of 111.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.047 hours/ns, 8.947 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.5      | 111.5      | 111.5      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038074   | 0.038074   | 0.038074   |   0.0 |  0.03
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.21025    | 0.21025    | 0.21025    |   0.0 |  0.19
Other   |            | 0.01855    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530974.0 ave      530974 max      530974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530974
Ave neighs/atom = 132.74350
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 = 292.992690527173, Press = -0.528802324712353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13858.205   -13858.205   -14010.154   -14010.154    293.95634    293.95634    47936.937    47936.937   -458.09631   -458.09631 
   18000   -13850.533   -13850.533   -14004.786   -14004.786    298.41362    298.41362    47931.842    47931.842    284.30468    284.30468 
Loop time of 109.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.515 hours/ns, 9.103 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.54     | 109.54     | 109.54     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038174   | 0.038174   | 0.038174   |   0.0 |  0.03
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.25813    | 0.25813    | 0.25813    |   0.0 |  0.23
Other   |            | 0.01854    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530788.0 ave      530788 max      530788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530788
Ave neighs/atom = 132.69700
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 = 293.073928682522, Press = 1.64585054632024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13850.533   -13850.533   -14004.786   -14004.786    298.41362    298.41362    47931.842    47931.842    284.30468    284.30468 
   19000   -13859.881   -13859.881    -14009.38    -14009.38    289.21496    289.21496    47945.717    47945.717   -656.00393   -656.00393 
Loop time of 111.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.984 hours/ns, 8.965 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.2      | 111.2      | 111.2      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075534   | 0.075534   | 0.075534   |   0.0 |  0.07
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.24372    | 0.24372    | 0.24372    |   0.0 |  0.22
Other   |            | 0.01865    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530566.0 ave      530566 max      530566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530566
Ave neighs/atom = 132.64150
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 = 293.156511285601, Press = 0.728744445170385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13859.881   -13859.881    -14009.38    -14009.38    289.21496    289.21496    47945.717    47945.717   -656.00393   -656.00393 
   20000   -13853.333   -13853.333   -14006.209   -14006.209     295.7492     295.7492    47894.677    47894.677    1177.0955    1177.0955 
Loop time of 108.082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.84     | 107.84     | 107.84     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05804    | 0.05804    | 0.05804    |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.16386    | 0.16386    | 0.16386    |   0.0 |  0.15
Other   |            | 0.01863    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530868.0 ave      530868 max      530868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530868
Ave neighs/atom = 132.71700
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 = 293.194681295689, Press = 2.69135697106453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13853.333   -13853.333   -14006.209   -14006.209     295.7492     295.7492    47894.677    47894.677    1177.0955    1177.0955 
   21000   -13856.147   -13856.147   -14007.401   -14007.401    292.61186    292.61186    47970.336    47970.336   -1200.9953   -1200.9953 
Loop time of 115.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.945 hours/ns, 8.696 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.64     | 114.64     | 114.64     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038145   | 0.038145   | 0.038145   |   0.0 |  0.03
Output  | 5.67e-05   | 5.67e-05   | 5.67e-05   |   0.0 |  0.00
Modify  | 0.28331    | 0.28331    | 0.28331    |   0.0 |  0.25
Other   |            | 0.03867    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530722.0 ave      530722 max      530722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530722
Ave neighs/atom = 132.68050
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 = 293.220660123499, Press = -1.44125949778122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13856.147   -13856.147   -14007.401   -14007.401    292.61186    292.61186    47970.336    47970.336   -1200.9953   -1200.9953 
   22000   -13860.484   -13860.484   -14010.874   -14010.874    290.93858    290.93858    47869.188    47869.188      1267.41      1267.41 
Loop time of 104.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.008 hours/ns, 9.576 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.14     | 104.14     | 104.14     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060196   | 0.060196   | 0.060196   |   0.0 |  0.06
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.20452    | 0.20452    | 0.20452    |   0.0 |  0.20
Other   |            | 0.01853    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530510.0 ave      530510 max      530510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530510
Ave neighs/atom = 132.62750
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 = 293.188462882686, Press = 3.33858808202345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13860.484   -13860.484   -14010.874   -14010.874    290.93858    290.93858    47869.188    47869.188      1267.41      1267.41 
   23000   -13860.903   -13860.903   -14009.121   -14009.121    286.73759    286.73759    47940.999    47940.999   -620.81723   -620.81723 
Loop time of 103.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.826 hours/ns, 9.636 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.49     | 103.49     | 103.49     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038115   | 0.038115   | 0.038115   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.20
Other   |            | 0.03855    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      531162.0 ave      531162 max      531162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531162
Ave neighs/atom = 132.79050
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 = 293.153302968357, Press = -1.27926848819972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13860.903   -13860.903   -14009.121   -14009.121    286.73759    286.73759    47940.999    47940.999   -620.81723   -620.81723 
   24000   -13855.191   -13855.191   -14006.349   -14006.349    292.42566    292.42566    47907.583    47907.583    718.41348    718.41348 
Loop time of 104.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.993 hours/ns, 9.581 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.03     | 104.03     | 104.03     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093068   | 0.093068   | 0.093068   |   0.0 |  0.09
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.21219    | 0.21219    | 0.21219    |   0.0 |  0.20
Other   |            | 0.03855    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530626.0 ave      530626 max      530626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530626
Ave neighs/atom = 132.65650
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 = 293.112634425194, Press = 1.39991180461338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13855.191   -13855.191   -14006.349   -14006.349    292.42566    292.42566    47907.583    47907.583    718.41348    718.41348 
   25000   -13857.711   -13857.711   -14009.743   -14009.743    294.11514    294.11514    47927.229    47927.229   -197.49573   -197.49573 
Loop time of 101.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.109 hours/ns, 9.882 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.92     | 100.92     | 100.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051746   | 0.051746   | 0.051746   |   0.0 |  0.05
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.20317    | 0.20317    | 0.20317    |   0.0 |  0.20
Other   |            | 0.01862    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      530372.0 ave      530372 max      530372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530372
Ave neighs/atom = 132.59300
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47924.2714328393

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0