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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.639085099101067*${_u_distance}
variable latticeconst_converted equal 3.639085099101067*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63908509910107
Lattice spacing in x,y,z = 3.63909 3.63909 3.63909
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
pair_coeff    * * Cu
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 48192.1869268995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*${_u_distance})
variable      V0_metal equal 48192.1869268995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48192.1869268995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48192.1869268995 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 = 9.6
  ghost atom cutoff = 9.6
  binsize = 4.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12980.932   -12980.932   -13132.465   -13132.465       293.15       293.15    48192.187    48192.187    3358.5524    3358.5524 
    1000   -12818.327   -12818.327   -12973.308   -12973.308    299.82095    299.82095    48703.253    48703.253   -1032.3219   -1032.3219 
Loop time of 72.5024 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.192 ns/day, 20.140 hours/ns, 13.793 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.064     | 72.064     | 72.064     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10825    | 0.10825    | 0.10825    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.26687    | 0.26687    | 0.26687    |   0.0 |  0.37
Other   |            | 0.06329    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.28e+06 ave 1.28e+06 max 1.28e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1280000
Ave neighs/atom = 320
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12818.327   -12818.327   -12973.308   -12973.308    299.82095    299.82095    48703.253    48703.253   -1032.3219   -1032.3219 
    2000    -12830.57    -12830.57   -12975.259   -12975.259    279.91159    279.91159    48635.494    48635.494    385.14959    385.14959 
Loop time of 81.5044 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.060 ns/day, 22.640 hours/ns, 12.269 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.797     | 80.797     | 80.797     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16884    | 0.16884    | 0.16884    |   0.0 |  0.21
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47552    | 0.47552    | 0.47552    |   0.0 |  0.58
Other   |            | 0.06318    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27847e+06 ave 1.27847e+06 max 1.27847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278472
Ave neighs/atom = 319.618
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -12830.57    -12830.57   -12975.259   -12975.259    279.91159    279.91159    48635.494    48635.494    385.14959    385.14959 
    3000   -12824.452   -12824.452   -12973.323   -12973.323    288.00036    288.00036    48604.392    48604.392    1455.1458    1455.1458 
Loop time of 84.4893 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.469 hours/ns, 11.836 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.658     | 83.658     | 83.658     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2096     | 0.2096     | 0.2096     |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58782    | 0.58782    | 0.58782    |   0.0 |  0.70
Other   |            | 0.03342    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278784
Ave neighs/atom = 319.696
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12824.452   -12824.452   -12973.323   -12973.323    288.00036    288.00036    48604.392    48604.392    1455.1458    1455.1458 
    4000   -12827.356   -12827.356   -12981.748   -12981.748     298.6811     298.6811    48676.072    48676.072    -1121.622    -1121.622 
Loop time of 84.5119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.476 hours/ns, 11.833 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.694     | 83.694     | 83.694     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14609    | 0.14609    | 0.14609    |   0.0 |  0.17
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62815    | 0.62815    | 0.62815    |   0.0 |  0.74
Other   |            | 0.04372    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27871e+06 ave 1.27871e+06 max 1.27871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278710
Ave neighs/atom = 319.678
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) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12827.356   -12827.356   -12981.748   -12981.748     298.6811     298.6811    48676.072    48676.072    -1121.622    -1121.622 
    5000   -12828.069   -12828.069   -12981.738   -12981.738    297.28433    297.28433    48661.094    48661.094   -368.06074   -368.06074 
Loop time of 84.8794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.578 hours/ns, 11.781 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.02      | 84.02      | 84.02      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22916    | 0.22916    | 0.22916    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.567      | 0.567      | 0.567      |   0.0 |  0.67
Other   |            | 0.06374    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278982
Ave neighs/atom = 319.745
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 = 289.353418448106, Press = 704.095170501949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12828.069   -12828.069   -12981.738   -12981.738    297.28433    297.28433    48661.094    48661.094   -368.06074   -368.06074 
    6000   -12824.042   -12824.042    -12978.07    -12978.07    297.97746    297.97746    48681.156    48681.156   -954.52938   -954.52938 
Loop time of 79.3289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.767     | 78.767     | 78.767     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18882    | 0.18882    | 0.18882    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35035    | 0.35035    | 0.35035    |   0.0 |  0.44
Other   |            | 0.02297    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278778
Ave neighs/atom = 319.695
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 = 292.61425763326, Press = 7.92048944800634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12824.042   -12824.042    -12978.07    -12978.07    297.97746    297.97746    48681.156    48681.156   -954.52938   -954.52938 
    7000   -12829.155   -12829.155   -12978.924   -12978.924     289.7384     289.7384    48588.538    48588.538    1575.9215    1575.9215 
Loop time of 77.4918 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.115 ns/day, 21.526 hours/ns, 12.905 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.58      | 76.58      | 76.58      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23933    | 0.23933    | 0.23933    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60851    | 0.60851    | 0.60851    |   0.0 |  0.79
Other   |            | 0.06344    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27857e+06 ave 1.27857e+06 max 1.27857e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278572
Ave neighs/atom = 319.643
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 = 292.987733198157, Press = 19.3544352832215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12829.155   -12829.155   -12978.924   -12978.924     289.7384     289.7384    48588.538    48588.538    1575.9215    1575.9215 
    8000   -12825.182   -12825.182   -12976.249   -12976.249    292.24791    292.24791    48674.465    48674.465   -718.38502   -718.38502 
Loop time of 79.2733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.020 hours/ns, 12.615 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.682     | 78.682     | 78.682     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15902    | 0.15902    | 0.15902    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3692     | 0.3692     | 0.3692     |   0.0 |  0.47
Other   |            | 0.06354    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278994
Ave neighs/atom = 319.748
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 = 292.90391782632, Press = -5.48284290808606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12825.182   -12825.182   -12976.249   -12976.249    292.24791    292.24791    48674.465    48674.465   -718.38502   -718.38502 
    9000   -12829.164   -12829.164   -12980.674   -12980.674     293.1065     293.1065    48670.362    48670.362   -974.55295   -974.55295 
Loop time of 76.5914 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 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    | 75.857     | 75.857     | 75.857     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22097    | 0.22097    | 0.22097    |   0.0 |  0.29
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3897     | 0.3897     | 0.3897     |   0.0 |  0.51
Other   |            | 0.1239     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278648
Ave neighs/atom = 319.662
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 = 292.663300575955, Press = 8.30654768984353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12829.164   -12829.164   -12980.674   -12980.674     293.1065     293.1065    48670.362    48670.362   -974.55295   -974.55295 
   10000   -12824.003   -12824.003    -12977.23    -12977.23    296.42755    296.42755     48654.11     48654.11   -125.09316   -125.09316 
Loop time of 76.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.137 ns/day, 21.112 hours/ns, 13.157 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.301     | 75.301     | 75.301     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21021    | 0.21021    | 0.21021    |   0.0 |  0.28
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.42936    | 0.42936    | 0.42936    |   0.0 |  0.56
Other   |            | 0.06357    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27904e+06 ave 1.27904e+06 max 1.27904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1279042
Ave neighs/atom = 319.76
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 = 292.732682103917, Press = 11.083331759324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12824.003   -12824.003    -12977.23    -12977.23    296.42755    296.42755     48654.11     48654.11   -125.09316   -125.09316 
   11000   -12830.999   -12830.999    -12980.81    -12980.81    289.82021    289.82021    48587.047    48587.047     1547.241     1547.241 
Loop time of 77.1704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.120 ns/day, 21.436 hours/ns, 12.958 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.204     | 76.204     | 76.204     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23757    | 0.23757    | 0.23757    |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.66508    | 0.66508    | 0.66508    |   0.0 |  0.86
Other   |            | 0.06348    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27867e+06 ave 1.27867e+06 max 1.27867e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278670
Ave neighs/atom = 319.668
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 = 292.831421656025, Press = -1.43607354180819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12830.999   -12830.999    -12980.81    -12980.81    289.82021    289.82021    48587.047    48587.047     1547.241     1547.241 
   12000   -12826.597   -12826.597   -12975.939   -12975.939     288.9122     288.9122    48676.202    48676.202   -856.68722   -856.68722 
Loop time of 76.6087 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.280 hours/ns, 13.053 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    | 75.844     | 75.844     | 75.844     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20898    | 0.20898    | 0.20898    |   0.0 |  0.27
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.47174    | 0.47174    | 0.47174    |   0.0 |  0.62
Other   |            | 0.08347    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27899e+06 ave 1.27899e+06 max 1.27899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278986
Ave neighs/atom = 319.747
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 = 292.577258751895, Press = 3.07155652764731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12826.597   -12826.597   -12975.939   -12975.939     288.9122     288.9122    48676.202    48676.202   -856.68722   -856.68722 
   13000    -12827.34    -12827.34   -12978.985   -12978.985    293.36786    293.36786      48655.3      48655.3   -216.94489   -216.94489 
Loop time of 75.3128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.920 hours/ns, 13.278 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.809     | 74.809     | 74.809     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14872    | 0.14872    | 0.14872    |   0.0 |  0.20
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31203    | 0.31203    | 0.31203    |   0.0 |  0.41
Other   |            | 0.04332    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278744
Ave neighs/atom = 319.686
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 = 292.638010725862, Press = 2.58541700393959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -12827.34    -12827.34   -12978.985   -12978.985    293.36786    293.36786      48655.3      48655.3   -216.94489   -216.94489 
   14000   -12827.596   -12827.596   -12975.576   -12975.576    286.27763    286.27763    48649.461    48649.461    134.63876    134.63876 
Loop time of 73.1825 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.328 hours/ns, 13.664 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.494     | 72.494     | 72.494     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22883    | 0.22883    | 0.22883    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43613    | 0.43613    | 0.43613    |   0.0 |  0.60
Other   |            | 0.02341    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278858
Ave neighs/atom = 319.714
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 = 292.657192325369, Press = -1.5076670340672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12827.596   -12827.596   -12975.576   -12975.576    286.27763    286.27763    48649.461    48649.461    134.63876    134.63876 
   15000   -12826.917   -12826.917   -12978.663   -12978.663    293.56277    293.56277    48751.185    48751.185   -3055.8478   -3055.8478 
Loop time of 69.5421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.317 hours/ns, 14.380 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.889     | 68.889     | 68.889     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10848    | 0.10848    | 0.10848    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50164    | 0.50164    | 0.50164    |   0.0 |  0.72
Other   |            | 0.04313    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27855e+06 ave 1.27855e+06 max 1.27855e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278554
Ave neighs/atom = 319.639
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 = 292.779380644004, Press = 3.49552210073004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12826.917   -12826.917   -12978.663   -12978.663    293.56277    293.56277    48751.185    48751.185   -3055.8478   -3055.8478 
   16000    -12819.76    -12819.76    -12973.58    -12973.58    297.57563    297.57563    48618.275    48618.275    1077.7591    1077.7591 
Loop time of 69.6391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.241 ns/day, 19.344 hours/ns, 14.360 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.129     | 69.129     | 69.129     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12814    | 0.12814    | 0.12814    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35892    | 0.35892    | 0.35892    |   0.0 |  0.52
Other   |            | 0.02305    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27843e+06 ave 1.27843e+06 max 1.27843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278432
Ave neighs/atom = 319.608
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 = 292.894739951141, Press = 5.28243953151838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -12819.76    -12819.76    -12973.58    -12973.58    297.57563    297.57563    48618.275    48618.275    1077.7591    1077.7591 
   17000   -12829.576   -12829.576   -12978.466   -12978.466    288.03752    288.03752    48626.912    48626.912     391.0355     391.0355 
Loop time of 69.8691 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.237 ns/day, 19.408 hours/ns, 14.312 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.235     | 69.235     | 69.235     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15865    | 0.15865    | 0.15865    |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45118    | 0.45118    | 0.45118    |   0.0 |  0.65
Other   |            | 0.0246     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27878e+06 ave 1.27878e+06 max 1.27878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278784
Ave neighs/atom = 319.696
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 = 293.01322687457, Press = 1.62464919537865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12829.576   -12829.576   -12978.466   -12978.466    288.03752    288.03752    48626.912    48626.912     391.0355     391.0355 
   18000   -12824.223   -12824.223   -12976.492   -12976.492    294.57328    294.57328    48627.341    48627.341    681.11136    681.11136 
Loop time of 60.2764 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.433 ns/day, 16.743 hours/ns, 16.590 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.708     | 59.708     | 59.708     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1688     | 0.1688     | 0.1688     |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33659    | 0.33659    | 0.33659    |   0.0 |  0.56
Other   |            | 0.06334    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.2789e+06 ave 1.2789e+06 max 1.2789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278898
Ave neighs/atom = 319.724
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 = 292.926169175205, Press = 1.27643279932516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12824.223   -12824.223   -12976.492   -12976.492    294.57328    294.57328    48627.341    48627.341    681.11136    681.11136 
   19000    -12833.21    -12833.21   -12984.281   -12984.281      292.257      292.257    48656.161    48656.161   -877.36449   -877.36449 
Loop time of 65.4467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.180 hours/ns, 15.280 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.71      | 64.71      | 64.71      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20958    | 0.20958    | 0.20958    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48381    | 0.48381    | 0.48381    |   0.0 |  0.74
Other   |            | 0.04355    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278652
Ave neighs/atom = 319.663
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 = 292.83250765408, Press = 2.19200172769936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -12833.21    -12833.21   -12984.281   -12984.281      292.257      292.257    48656.161    48656.161   -877.36449   -877.36449 
   20000    -12824.63    -12824.63    -12976.65    -12976.65    294.09339    294.09339    48672.261    48672.261   -869.38539   -869.38539 
Loop time of 68.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.164 hours/ns, 14.495 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.293     | 68.293     | 68.293     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10892    | 0.10892    | 0.10892    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56473    | 0.56473    | 0.56473    |   0.0 |  0.82
Other   |            | 0.0236     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27888e+06 ave 1.27888e+06 max 1.27888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278880
Ave neighs/atom = 319.72
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 = 292.790772596077, Press = 3.52367720132444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -12824.63    -12824.63    -12976.65    -12976.65    294.09339    294.09339    48672.261    48672.261   -869.38539   -869.38539 
   21000   -12821.508   -12821.508   -12976.898   -12976.898    300.61097    300.61097    48592.761    48592.761    1688.6842    1688.6842 
Loop time of 66.1364 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.371 hours/ns, 15.120 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.441     | 65.441     | 65.441     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25248    | 0.25248    | 0.25248    |   0.0 |  0.38
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41937    | 0.41937    | 0.41937    |   0.0 |  0.63
Other   |            | 0.02369    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27876e+06 ave 1.27876e+06 max 1.27876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278764
Ave neighs/atom = 319.691
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 = 292.829485569623, Press = 4.07173792383324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12821.508   -12821.508   -12976.898   -12976.898    300.61097    300.61097    48592.761    48592.761    1688.6842    1688.6842 
   22000   -12827.764   -12827.764    -12978.66    -12978.66    291.91827    291.91827    48647.539    48647.539    12.176224    12.176224 
Loop time of 61.4278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.407 ns/day, 17.063 hours/ns, 16.279 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.805     | 60.805     | 60.805     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17845    | 0.17845    | 0.17845    |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36079    | 0.36079    | 0.36079    |   0.0 |  0.59
Other   |            | 0.0835     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278856
Ave neighs/atom = 319.714
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 = 292.936542221915, Press = -0.870987714470222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12827.764   -12827.764    -12978.66    -12978.66    291.91827    291.91827    48647.539    48647.539    12.176224    12.176224 
   23000   -12821.965   -12821.965   -12975.974   -12975.974    297.94109    297.94109    48696.407    48696.407   -1195.1788   -1195.1788 
Loop time of 69.1725 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.215 hours/ns, 14.457 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.459     | 68.459     | 68.459     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16946    | 0.16946    | 0.16946    |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48094    | 0.48094    | 0.48094    |   0.0 |  0.70
Other   |            | 0.06345    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278736
Ave neighs/atom = 319.684
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 = 293.029645632007, Press = 1.66122576692926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12821.965   -12821.965   -12975.974   -12975.974    297.94109    297.94109    48696.407    48696.407   -1195.1788   -1195.1788 
   24000   -12826.171   -12826.171   -12978.476   -12978.476    294.64321    294.64321    48618.852    48618.852    722.02757    722.02757 
Loop time of 67.9003 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.272 ns/day, 18.861 hours/ns, 14.727 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.251     | 67.251     | 67.251     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16938    | 0.16938    | 0.16938    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41223    | 0.41223    | 0.41223    |   0.0 |  0.61
Other   |            | 0.06757    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27861e+06 ave 1.27861e+06 max 1.27861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278606
Ave neighs/atom = 319.651
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 = 293.019637865425, Press = 4.56072372956414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12826.171   -12826.171   -12978.476   -12978.476    294.64321    294.64321    48618.852    48618.852    722.02757    722.02757 
   25000   -12831.531   -12831.531   -12979.579   -12979.579    286.40781    286.40781    48604.869    48604.869    960.38696    960.38696 
Loop time of 67.2922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.284 ns/day, 18.692 hours/ns, 14.861 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.715     | 66.715     | 66.715     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20939    | 0.20939    | 0.20939    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30405    | 0.30405    | 0.30405    |   0.0 |  0.45
Other   |            | 0.06355    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27895e+06 ave 1.27895e+06 max 1.27895e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278946
Ave neighs/atom = 319.736
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 = 292.956970070027, Press = -0.502372415642481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12831.531   -12831.531   -12979.579   -12979.579    286.40781    286.40781    48604.869    48604.869    960.38696    960.38696 
   26000     -12825.7     -12825.7   -12976.743   -12976.743    292.20372    292.20372    48711.737    48711.737   -1618.9235   -1618.9235 
Loop time of 61.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.397 ns/day, 17.174 hours/ns, 16.174 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.08      | 61.08      | 61.08      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14937    | 0.14937    | 0.14937    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5325     | 0.5325     | 0.5325     |   0.0 |  0.86
Other   |            | 0.06372    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278726
Ave neighs/atom = 319.682
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 = 292.902398970201, Press = 1.17637698833102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000     -12825.7     -12825.7   -12976.743   -12976.743    292.20372    292.20372    48711.737    48711.737   -1618.9235   -1618.9235 
   27000   -12827.745   -12827.745   -12979.092   -12979.092    292.79161    292.79161    48638.638    48638.638    47.250983    47.250983 
Loop time of 59.5152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.452 ns/day, 16.532 hours/ns, 16.802 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.903     | 58.903     | 58.903     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14863    | 0.14863    | 0.14863    |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.40012    | 0.40012    | 0.40012    |   0.0 |  0.67
Other   |            | 0.06325    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27845e+06 ave 1.27845e+06 max 1.27845e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278450
Ave neighs/atom = 319.613
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 = 292.989378873078, Press = 2.37221364995742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12827.745   -12827.745   -12979.092   -12979.092    292.79161    292.79161    48638.638    48638.638    47.250983    47.250983 
   28000   -12821.353   -12821.353   -12975.444   -12975.444    298.09962    298.09962        48658        48658   -101.77975   -101.77975 
Loop time of 58.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.340 hours/ns, 17.000 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.333     | 58.333     | 58.333     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10855    | 0.10855    | 0.10855    |   0.0 |  0.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29899    | 0.29899    | 0.29899    |   0.0 |  0.51
Other   |            | 0.08344    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27887e+06 ave 1.27887e+06 max 1.27887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278866
Ave neighs/atom = 319.716
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 = 293.028258249193, Press = 1.43375448456286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12821.353   -12821.353   -12975.444   -12975.444    298.09962    298.09962        48658        48658   -101.77975   -101.77975 
   29000   -12827.387   -12827.387   -12977.775   -12977.775    290.93675    290.93675    48627.645    48627.645    594.37504    594.37504 
Loop time of 58.5738 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.475 ns/day, 16.271 hours/ns, 17.072 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.966     | 57.966     | 57.966     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10873    | 0.10873    | 0.10873    |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45544    | 0.45544    | 0.45544    |   0.0 |  0.78
Other   |            | 0.04339    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278860
Ave neighs/atom = 319.715
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 = 293.107269910821, Press = 2.21027513991566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12827.387   -12827.387   -12977.775   -12977.775    290.93675    290.93675    48627.645    48627.645    594.37504    594.37504 
   30000   -12825.487   -12825.487   -12976.845   -12976.845    292.81186    292.81186    48610.256    48610.256    1142.6099    1142.6099 
Loop time of 60.2052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.435 ns/day, 16.724 hours/ns, 16.610 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.8       | 59.8       | 59.8       |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088912   | 0.088912   | 0.088912   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23325    | 0.23325    | 0.23325    |   0.0 |  0.39
Other   |            | 0.08349    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27888e+06 ave 1.27888e+06 max 1.27888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278876
Ave neighs/atom = 319.719
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 = 293.100948725084, Press = -1.01880510810242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12825.487   -12825.487   -12976.845   -12976.845    292.81186    292.81186    48610.256    48610.256    1142.6099    1142.6099 
   31000   -12831.408   -12831.408   -12979.028   -12979.028    285.58131    285.58131    48693.519    48693.519   -1584.7059   -1584.7059 
Loop time of 61.4087 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.407 ns/day, 17.058 hours/ns, 16.284 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.834     | 60.834     | 60.834     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22946    | 0.22946    | 0.22946    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31121    | 0.31121    | 0.31121    |   0.0 |  0.51
Other   |            | 0.03414    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278852
Ave neighs/atom = 319.713
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 = 293.086782785228, Press = 0.227147711494615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12831.408   -12831.408   -12979.028   -12979.028    285.58131    285.58131    48693.519    48693.519   -1584.7059   -1584.7059 
   32000    -12824.61    -12824.61   -12981.391   -12981.391    303.30254    303.30254    48676.587    48676.587    -1186.077    -1186.077 
Loop time of 59.5688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.450 ns/day, 16.547 hours/ns, 16.787 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    | 59.125     | 59.125     | 59.125     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088958   | 0.088958   | 0.088958   |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33149    | 0.33149    | 0.33149    |   0.0 |  0.56
Other   |            | 0.02337    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278808
Ave neighs/atom = 319.702
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 = 293.055236238014, Press = 1.69037762912007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -12824.61    -12824.61   -12981.391   -12981.391    303.30254    303.30254    48676.587    48676.587    -1186.077    -1186.077 
   33000   -12829.583   -12829.583   -12979.984   -12979.984    290.96016    290.96016    48645.875    48645.875   -207.83284   -207.83284 
Loop time of 63.2065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.557 hours/ns, 15.821 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.567     | 62.567     | 62.567     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20846    | 0.20846    | 0.20846    |   0.0 |  0.33
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.38739    | 0.38739    | 0.38739    |   0.0 |  0.61
Other   |            | 0.04313    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278850
Ave neighs/atom = 319.712
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 = 293.005768302114, Press = 1.45031284205958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -12829.583   -12829.583   -12979.984   -12979.984    290.96016    290.96016    48645.875    48645.875   -207.83284   -207.83284 
   34000   -12828.078   -12828.078    -12978.54    -12978.54     291.0791     291.0791    48630.671    48630.671    463.72423    463.72423 
Loop time of 61.4162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.407 ns/day, 17.060 hours/ns, 16.282 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.888     | 60.888     | 60.888     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15834    | 0.15834    | 0.15834    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34593    | 0.34593    | 0.34593    |   0.0 |  0.56
Other   |            | 0.02383    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27884e+06 ave 1.27884e+06 max 1.27884e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278840
Ave neighs/atom = 319.71
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 = 293.014047739874, Press = 0.643477928005409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -12828.078   -12828.078    -12978.54    -12978.54     291.0791     291.0791    48630.671    48630.671    463.72423    463.72423 
   35000   -12822.627   -12822.627   -12977.766   -12977.766     300.1269     300.1269    48666.988    48666.988   -592.55659   -592.55659 
Loop time of 57.2684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.908 hours/ns, 17.462 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.641     | 56.641     | 56.641     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41022    | 0.41022    | 0.41022    |   0.0 |  0.72
Other   |            | 0.06343    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27877e+06 ave 1.27877e+06 max 1.27877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278772
Ave neighs/atom = 319.693
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 = 293.016853984794, Press = -1.36999080406998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -12822.627   -12822.627   -12977.766   -12977.766     300.1269     300.1269    48666.988    48666.988   -592.55659   -592.55659 
   36000   -12828.774   -12828.774   -12979.435   -12979.435    291.46212    291.46212    48713.949    48713.949   -2287.9265   -2287.9265 
Loop time of 57.2983 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.508 ns/day, 15.916 hours/ns, 17.453 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.777     | 56.777     | 56.777     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12805    | 0.12805    | 0.12805    |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33049    | 0.33049    | 0.33049    |   0.0 |  0.58
Other   |            | 0.06289    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278744
Ave neighs/atom = 319.686
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 = 293.048599660617, Press = 2.29593145966686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -12828.774   -12828.774   -12979.435   -12979.435    291.46212    291.46212    48713.949    48713.949   -2287.9265   -2287.9265 
   37000   -12824.769   -12824.769   -12975.742   -12975.742    292.06798    292.06798     48614.53     48614.53    1007.6694    1007.6694 
Loop time of 57.2386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.900 hours/ns, 17.471 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    | 56.736     | 56.736     | 56.736     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12873    | 0.12873    | 0.12873    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33036    | 0.33036    | 0.33036    |   0.0 |  0.58
Other   |            | 0.04342    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27873e+06 ave 1.27873e+06 max 1.27873e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278726
Ave neighs/atom = 319.682
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 = 293.108716982861, Press = 1.58247440056579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -12824.769   -12824.769   -12975.742   -12975.742    292.06798    292.06798     48614.53     48614.53    1007.6694    1007.6694 
   38000   -12823.577   -12823.577   -12977.588   -12977.588     297.9447     297.9447    48614.697    48614.697    919.85599    919.85599 
Loop time of 54.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.102 hours/ns, 18.394 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.676     | 53.676     | 53.676     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19844    | 0.19844    | 0.19844    |   0.0 |  0.37
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.44801    | 0.44801    | 0.44801    |   0.0 |  0.82
Other   |            | 0.04309    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.27875e+06 ave 1.27875e+06 max 1.27875e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1278750
Ave neighs/atom = 319.688
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
48646.0847879344

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0