# 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 6.140999853610993*${_u_distance}
variable latticeconst_converted equal 6.140999853610993*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  6.14099985361099
Lattice spacing in x,y,z = 6.141 6.141 6.141
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.41 61.41 61.41)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000287056 secs

variable mass_converted equal 132.90545*${_u_mass}
variable mass_converted equal 132.90545*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Cs__MO_144828415103_000
pair_coeff    * * Cs
mass          1 ${mass_converted}
mass          1 132.90545

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 231588.644659186    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*${_u_distance})
variable      V0_metal equal 231588.644659186/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 231588.644659186*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 231588.644659186 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 9.9833
  ghost atom cutoff = 9.9833
  binsize = 4.99165, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.9833
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1510.5885   -1510.5885   -1576.0002   -1576.0002       253.15       253.15    231588.64    231588.64    301.68798    301.68798 
    1000   -1421.5009   -1421.5009   -1489.6881   -1489.6881    263.89148    263.89148    242029.32    242029.32   -6.5558197   -6.5558197 
Loop time of 4.49524 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.220 ns/day, 1.249 hours/ns, 222.457 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.1984     | 4.1984     | 4.1984     |   0.0 | 93.40
Neigh   | 0.016298   | 0.016298   | 0.016298   |   0.0 |  0.36
Comm    | 0.041445   | 0.041445   | 0.041445   |   0.0 |  0.92
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.22707    | 0.22707    | 0.22707    |   0.0 |  5.05
Other   |            | 0.01193    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2806 ave 2806 max 2806 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:  65658 ave 65658 max 65658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65658
Ave neighs/atom = 32.829
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1421.5009   -1421.5009   -1489.6881   -1489.6881    263.89148    263.89148    242029.32    242029.32   -6.5558197   -6.5558197 
    2000   -1433.7609   -1433.7609   -1498.7207   -1498.7207    251.40097    251.40097    240141.69    240141.69    28.712227    28.712227 
Loop time of 7.92962 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.896 ns/day, 2.203 hours/ns, 126.109 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.41       | 7.41       | 7.41       |   0.0 | 93.45
Neigh   | 0.085291   | 0.085291   | 0.085291   |   0.0 |  1.08
Comm    | 0.020145   | 0.020145   | 0.020145   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.4029     | 0.4029     | 0.4029     |   0.0 |  5.08
Other   |            | 0.01126    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2825 ave 2825 max 2825 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:  66544 ave 66544 max 66544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 66544
Ave neighs/atom = 33.272
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1433.7609   -1433.7609   -1498.7207   -1498.7207    251.40097    251.40097    240141.69    240141.69    28.712227    28.712227 
    3000   -1444.9913   -1444.9913    -1510.537    -1510.537    253.66878    253.66878    240044.03    240044.03   -26.296024   -26.296024 
Loop time of 8.40609 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.278 ns/day, 2.335 hours/ns, 118.961 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8853     | 7.8853     | 7.8853     |   0.0 | 93.81
Neigh   | 0.085216   | 0.085216   | 0.085216   |   0.0 |  1.01
Comm    | 0.049926   | 0.049926   | 0.049926   |   0.0 |  0.59
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37425    | 0.37425    | 0.37425    |   0.0 |  4.45
Other   |            | 0.01131    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2861 ave 2861 max 2861 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:  65428 ave 65428 max 65428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65428
Ave neighs/atom = 32.714
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1444.9913   -1444.9913    -1510.537    -1510.537    253.66878    253.66878    240044.03    240044.03   -26.296024   -26.296024 
    4000   -1438.1149   -1438.1149   -1502.9282   -1502.9282     250.8341     250.8341    240175.03    240175.03    17.589738    17.589738 
Loop time of 8.12691 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.631 ns/day, 2.257 hours/ns, 123.048 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4828     | 7.4828     | 7.4828     |   0.0 | 92.07
Neigh   | 0.11507    | 0.11507    | 0.11507    |   0.0 |  1.42
Comm    | 0.12179    | 0.12179    | 0.12179    |   0.0 |  1.50
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.39608    | 0.39608    | 0.39608    |   0.0 |  4.87
Other   |            | 0.01114    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2825 ave 2825 max 2825 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:  65886 ave 65886 max 65886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65886
Ave neighs/atom = 32.943
Neighbor list builds = 5
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1438.1149   -1438.1149   -1502.9282   -1502.9282     250.8341     250.8341    240175.03    240175.03    17.589738    17.589738 
    5000   -1439.2627   -1439.2627   -1503.8995   -1503.8995    250.15109    250.15109    240962.22    240962.22   -40.216987   -40.216987 
Loop time of 9.21468 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.376 ns/day, 2.560 hours/ns, 108.522 timesteps/s
22.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4628     | 8.4628     | 8.4628     |   0.0 | 91.84
Neigh   | 0.046795   | 0.046795   | 0.046795   |   0.0 |  0.51
Comm    | 0.090847   | 0.090847   | 0.090847   |   0.0 |  0.99
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.57278    | 0.57278    | 0.57278    |   0.0 |  6.22
Other   |            | 0.04141    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2835 ave 2835 max 2835 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:  65844 ave 65844 max 65844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65844
Ave neighs/atom = 32.922
Neighbor list builds = 5
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 = 251.886502663262, Press = -5.30745529391634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1439.2627   -1439.2627   -1503.8995   -1503.8995    250.15109    250.15109    240962.22    240962.22   -40.216987   -40.216987 
    6000   -1439.5561   -1439.5561   -1506.8617   -1506.8617    260.47933    260.47933    239906.63    239906.63    57.729219    57.729219 
Loop time of 8.72093 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.907 ns/day, 2.422 hours/ns, 114.667 timesteps/s
22.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8269     | 7.8269     | 7.8269     |   0.0 | 89.75
Neigh   | 0.11649    | 0.11649    | 0.11649    |   0.0 |  1.34
Comm    | 0.13072    | 0.13072    | 0.13072    |   0.0 |  1.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.6052     | 0.6052     | 0.6052     |   0.0 |  6.94
Other   |            | 0.04158    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2870 ave 2870 max 2870 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:  64498 ave 64498 max 64498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64498
Ave neighs/atom = 32.249
Neighbor list builds = 5
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 = 253.191077147107, Press = -8.44649698292194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1439.5561   -1439.5561   -1506.8617   -1506.8617    260.47933    260.47933    239906.63    239906.63    57.729219    57.729219 
    7000   -1437.9206   -1437.9206   -1501.7915   -1501.7915    247.18685    247.18685    240598.26    240598.26     2.215101     2.215101 
Loop time of 8.58604 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.063 ns/day, 2.385 hours/ns, 116.468 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9442     | 7.9442     | 7.9442     |   0.0 | 92.52
Neigh   | 0.01742    | 0.01742    | 0.01742    |   0.0 |  0.20
Comm    | 0.060544   | 0.060544   | 0.060544   |   0.0 |  0.71
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.50683    | 0.50683    | 0.50683    |   0.0 |  5.90
Other   |            | 0.05706    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2841 ave 2841 max 2841 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:  65646 ave 65646 max 65646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65646
Ave neighs/atom = 32.823
Neighbor list builds = 6
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 = 253.550395732195, Press = 2.93622928124819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1437.9206   -1437.9206   -1501.7915   -1501.7915    247.18685    247.18685    240598.26    240598.26     2.215101     2.215101 
    8000   -1440.8112   -1440.8112   -1505.7079   -1505.7079    251.15692    251.15692    240408.09    240408.09   -5.4813292   -5.4813292 
Loop time of 8.66358 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.973 ns/day, 2.407 hours/ns, 115.426 timesteps/s
22.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9826     | 7.9826     | 7.9826     |   0.0 | 92.14
Neigh   | 0.05455    | 0.05455    | 0.05455    |   0.0 |  0.63
Comm    | 0.080456   | 0.080456   | 0.080456   |   0.0 |  0.93
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53496    | 0.53496    | 0.53496    |   0.0 |  6.17
Other   |            | 0.01101    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2854 ave 2854 max 2854 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:  65454 ave 65454 max 65454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65454
Ave neighs/atom = 32.727
Neighbor list builds = 5
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 = 253.416391773673, Press = -1.32126732879285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1440.8112   -1440.8112   -1505.7079   -1505.7079    251.15692    251.15692    240408.09    240408.09   -5.4813292   -5.4813292 
    9000   -1438.9692   -1438.9692   -1505.8023   -1505.8023     258.6512     258.6512    240048.45    240048.45    32.993446    32.993446 
Loop time of 8.86418 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.747 ns/day, 2.462 hours/ns, 112.814 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1316     | 8.1316     | 8.1316     |   0.0 | 91.74
Neigh   | 0.075      | 0.075      | 0.075      |   0.0 |  0.85
Comm    | 0.14175    | 0.14175    | 0.14175    |   0.0 |  1.60
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.44264    | 0.44264    | 0.44264    |   0.0 |  4.99
Other   |            | 0.07317    |            |       |  0.83

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2853 ave 2853 max 2853 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:  65544 ave 65544 max 65544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65544
Ave neighs/atom = 32.772
Neighbor list builds = 5
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 = 253.23106752984, Press = 0.236674907393071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1438.9692   -1438.9692   -1505.8023   -1505.8023     258.6512     258.6512    240048.45    240048.45    32.993446    32.993446 
   10000    -1437.576    -1437.576   -1505.1009   -1505.1009     261.3286     261.3286    241473.29    241473.29   -64.107784   -64.107784 
Loop time of 8.79988 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.818 ns/day, 2.444 hours/ns, 113.638 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2724     | 8.2724     | 8.2724     |   0.0 | 94.01
Neigh   | 0.046532   | 0.046532   | 0.046532   |   0.0 |  0.53
Comm    | 0.088743   | 0.088743   | 0.088743   |   0.0 |  1.01
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.38068    | 0.38068    | 0.38068    |   0.0 |  4.33
Other   |            | 0.01145    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2836 ave 2836 max 2836 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:  65380 ave 65380 max 65380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65380
Ave neighs/atom = 32.69
Neighbor list builds = 5
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 = 253.292592170916, Press = -0.344730059788309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -1437.576    -1437.576   -1505.1009   -1505.1009     261.3286     261.3286    241473.29    241473.29   -64.107784   -64.107784 
   11000   -1439.8912   -1439.8912   -1505.1387   -1505.1387    252.51443    252.51443    240068.76    240068.76    26.384075    26.384075 
Loop time of 8.59044 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.058 ns/day, 2.386 hours/ns, 116.408 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9249     | 7.9249     | 7.9249     |   0.0 | 92.25
Neigh   | 0.085426   | 0.085426   | 0.085426   |   0.0 |  0.99
Comm    | 0.090248   | 0.090248   | 0.090248   |   0.0 |  1.05
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.47869    | 0.47869    | 0.47869    |   0.0 |  5.57
Other   |            | 0.01111    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2859 ave 2859 max 2859 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:  65258 ave 65258 max 65258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65258
Ave neighs/atom = 32.629
Neighbor list builds = 5
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 = 253.377361297489, Press = -1.02365366295272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1439.8912   -1439.8912   -1505.1387   -1505.1387    252.51443    252.51443    240068.76    240068.76    26.384075    26.384075 
   12000   -1436.4329   -1436.4329   -1503.4645   -1503.4645    259.41935    259.41935    240633.43    240633.43    5.9524581    5.9524581 
Loop time of 8.78513 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.835 ns/day, 2.440 hours/ns, 113.829 timesteps/s
22.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9082     | 7.9082     | 7.9082     |   0.0 | 90.02
Neigh   | 0.085995   | 0.085995   | 0.085995   |   0.0 |  0.98
Comm    | 0.05026    | 0.05026    | 0.05026    |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.64951    | 0.64951    | 0.64951    |   0.0 |  7.39
Other   |            | 0.09112    |            |       |  1.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2852 ave 2852 max 2852 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:  65556 ave 65556 max 65556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65556
Ave neighs/atom = 32.778
Neighbor list builds = 5
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 = 253.482499610184, Press = 0.506165697497114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1436.4329   -1436.4329   -1503.4645   -1503.4645    259.41935    259.41935    240633.43    240633.43    5.9524581    5.9524581 
   13000   -1439.2701   -1439.2701   -1502.9185   -1502.9185    246.32613    246.32613    241482.86    241482.86   -94.942028   -94.942028 
Loop time of 8.4275 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.252 ns/day, 2.341 hours/ns, 118.659 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6124     | 7.6124     | 7.6124     |   0.0 | 90.33
Neigh   | 0.045257   | 0.045257   | 0.045257   |   0.0 |  0.54
Comm    | 0.080574   | 0.080574   | 0.080574   |   0.0 |  0.96
Output  | 9.203e-05  | 9.203e-05  | 9.203e-05  |   0.0 |  0.00
Modify  | 0.67818    | 0.67818    | 0.67818    |   0.0 |  8.05
Other   |            | 0.01096    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2845 ave 2845 max 2845 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:  65656 ave 65656 max 65656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65656
Ave neighs/atom = 32.828
Neighbor list builds = 5
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 = 253.484888395841, Press = -0.701420120274335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1439.2701   -1439.2701   -1502.9185   -1502.9185    246.32613    246.32613    241482.86    241482.86   -94.942028   -94.942028 
   14000   -1438.2227   -1438.2227   -1502.6342   -1502.6342    249.27911    249.27911     239330.3     239330.3    103.95039    103.95039 
Loop time of 8.34953 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.348 ns/day, 2.319 hours/ns, 119.767 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6827     | 7.6827     | 7.6827     |   0.0 | 92.01
Neigh   | 0.098437   | 0.098437   | 0.098437   |   0.0 |  1.18
Comm    | 0.050096   | 0.050096   | 0.050096   |   0.0 |  0.60
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.29712    | 0.29712    | 0.29712    |   0.0 |  3.56
Other   |            | 0.2211     |            |       |  2.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2855 ave 2855 max 2855 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:  65970 ave 65970 max 65970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65970
Ave neighs/atom = 32.985
Neighbor list builds = 6
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 = 253.52509066582, Press = -0.437864037695688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1438.2227   -1438.2227   -1502.6342   -1502.6342    249.27911    249.27911     239330.3     239330.3    103.95039    103.95039 
   15000   -1440.4363   -1440.4363   -1505.1321   -1505.1321    250.37946    250.37946    240626.39    240626.39   -15.060838   -15.060838 
Loop time of 7.91426 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.917 ns/day, 2.198 hours/ns, 126.354 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4292     | 7.4292     | 7.4292     |   0.0 | 93.87
Neigh   | 0.044564   | 0.044564   | 0.044564   |   0.0 |  0.56
Comm    | 0.070302   | 0.070302   | 0.070302   |   0.0 |  0.89
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30905    | 0.30905    | 0.30905    |   0.0 |  3.91
Other   |            | 0.06113    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2841 ave 2841 max 2841 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:  65516 ave 65516 max 65516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65516
Ave neighs/atom = 32.758
Neighbor list builds = 5
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 = 253.432016984314, Press = 0.0997331721153432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1440.4363   -1440.4363   -1505.1321   -1505.1321    250.37946    250.37946    240626.39    240626.39   -15.060838   -15.060838 
   16000   -1440.0697   -1440.0697   -1505.5657   -1505.5657     253.4762     253.4762    240483.22    240483.22   -5.8360155   -5.8360155 
Loop time of 7.66685 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.269 ns/day, 2.130 hours/ns, 130.432 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0023     | 7.0023     | 7.0023     |   0.0 | 91.33
Neigh   | 0.065118   | 0.065118   | 0.065118   |   0.0 |  0.85
Comm    | 0.060114   | 0.060114   | 0.060114   |   0.0 |  0.78
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.50831    | 0.50831    | 0.50831    |   0.0 |  6.63
Other   |            | 0.03098    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2865 ave 2865 max 2865 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:  65154 ave 65154 max 65154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65154
Ave neighs/atom = 32.577
Neighbor list builds = 5
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 = 253.451863200772, Press = -0.243103788737896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1440.0697   -1440.0697   -1505.5657   -1505.5657     253.4762     253.4762    240483.22    240483.22   -5.8360155   -5.8360155 
   17000   -1440.5358   -1440.5358   -1506.4766   -1506.4766    255.19773    255.19773    240225.64    240225.64    13.082975    13.082975 
Loop time of 8.38405 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.305 ns/day, 2.329 hours/ns, 119.274 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6658     | 7.6658     | 7.6658     |   0.0 | 91.43
Neigh   | 0.086429   | 0.086429   | 0.086429   |   0.0 |  1.03
Comm    | 0.18104    | 0.18104    | 0.18104    |   0.0 |  2.16
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.40939    | 0.40939    | 0.40939    |   0.0 |  4.88
Other   |            | 0.04137    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2874 ave 2874 max 2874 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:  65220 ave 65220 max 65220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65220
Ave neighs/atom = 32.61
Neighbor list builds = 5
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 = 253.556281336004, Press = -0.0431590152517757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1440.5358   -1440.5358   -1506.4766   -1506.4766    255.19773    255.19773    240225.64    240225.64    13.082975    13.082975 
   18000   -1438.0076   -1438.0076   -1502.8702   -1502.8702    251.02512    251.02512    241345.79    241345.79   -65.487247   -65.487247 
Loop time of 7.90171 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.934 ns/day, 2.195 hours/ns, 126.555 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.399      | 7.399      | 7.399      |   0.0 | 93.64
Neigh   | 0.016017   | 0.016017   | 0.016017   |   0.0 |  0.20
Comm    | 0.082621   | 0.082621   | 0.082621   |   0.0 |  1.05
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29252    | 0.29252    | 0.29252    |   0.0 |  3.70
Other   |            | 0.1116     |            |       |  1.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2846 ave 2846 max 2846 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:  65208 ave 65208 max 65208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65208
Ave neighs/atom = 32.604
Neighbor list builds = 5
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 = 253.621948949791, Press = -0.27794305925631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1438.0076   -1438.0076   -1502.8702   -1502.8702    251.02512    251.02512    241345.79    241345.79   -65.487247   -65.487247 
   19000   -1439.0891   -1439.0891   -1503.4818   -1503.4818    249.20655    249.20655    240059.93    240059.93    43.727268    43.727268 
Loop time of 8.36757 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.326 ns/day, 2.324 hours/ns, 119.509 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5433     | 7.5433     | 7.5433     |   0.0 | 90.15
Neigh   | 0.1171     | 0.1171     | 0.1171     |   0.0 |  1.40
Comm    | 0.1191     | 0.1191     | 0.1191     |   0.0 |  1.42
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.51633    | 0.51633    | 0.51633    |   0.0 |  6.17
Other   |            | 0.07172    |            |       |  0.86

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2817 ave 2817 max 2817 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:  65270 ave 65270 max 65270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65270
Ave neighs/atom = 32.635
Neighbor list builds = 5
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 = 253.414671736168, Press = -0.432587487543047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1439.0891   -1439.0891   -1503.4818   -1503.4818    249.20655    249.20655    240059.93    240059.93    43.727268    43.727268 
   20000   -1441.9602   -1441.9602   -1506.2403   -1506.2403    248.77065    248.77065    240292.71    240292.71   -6.1046236   -6.1046236 
Loop time of 8.16969 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.576 ns/day, 2.269 hours/ns, 122.404 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6146     | 7.6146     | 7.6146     |   0.0 | 93.21
Neigh   | 0.044141   | 0.044141   | 0.044141   |   0.0 |  0.54
Comm    | 0.02017    | 0.02017    | 0.02017    |   0.0 |  0.25
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.38978    | 0.38978    | 0.38978    |   0.0 |  4.77
Other   |            | 0.1009     |            |       |  1.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2852 ave 2852 max 2852 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:  65652 ave 65652 max 65652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65652
Ave neighs/atom = 32.826
Neighbor list builds = 5
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 = 253.493546003455, Press = 0.0608912727693968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1441.9602   -1441.9602   -1506.2403   -1506.2403    248.77065    248.77065    240292.71    240292.71   -6.1046236   -6.1046236 
   21000   -1438.9058   -1438.9058   -1504.9771   -1504.9771    255.70273    255.70273    240046.52    240046.52    49.036124    49.036124 
Loop time of 8.25496 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.466 ns/day, 2.293 hours/ns, 121.139 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8181     | 7.8181     | 7.8181     |   0.0 | 94.71
Neigh   | 0.075238   | 0.075238   | 0.075238   |   0.0 |  0.91
Comm    | 0.097488   | 0.097488   | 0.097488   |   0.0 |  1.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.25288    | 0.25288    | 0.25288    |   0.0 |  3.06
Other   |            | 0.01119    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2866 ave 2866 max 2866 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:  65370 ave 65370 max 65370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65370
Ave neighs/atom = 32.685
Neighbor list builds = 5
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 = 253.406277145356, Press = -0.25298924165571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1438.9058   -1438.9058   -1504.9771   -1504.9771    255.70273    255.70273    240046.52    240046.52    49.036124    49.036124 
   22000   -1442.3563   -1442.3563   -1505.9787   -1505.9787    246.22551    246.22551    240774.12    240774.12   -25.450644   -25.450644 
Loop time of 8.10982 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.654 ns/day, 2.253 hours/ns, 123.307 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4936     | 7.4936     | 7.4936     |   0.0 | 92.40
Neigh   | 0.045016   | 0.045016   | 0.045016   |   0.0 |  0.56
Comm    | 0.14077    | 0.14077    | 0.14077    |   0.0 |  1.74
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.41937    | 0.41937    | 0.41937    |   0.0 |  5.17
Other   |            | 0.01103    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2865 ave 2865 max 2865 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:  64978 ave 64978 max 64978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64978
Ave neighs/atom = 32.489
Neighbor list builds = 5
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 = 253.443357597083, Press = -0.102774781954131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1442.3563   -1442.3563   -1505.9787   -1505.9787    246.22551    246.22551    240774.12    240774.12   -25.450644   -25.450644 
   23000   -1437.2905   -1437.2905   -1504.7229   -1504.7229    260.97058    260.97058    240709.06    240709.06    15.359845    15.359845 
Loop time of 8.25607 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.465 ns/day, 2.293 hours/ns, 121.123 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4722     | 7.4722     | 7.4722     |   0.0 | 90.51
Neigh   | 0.036318   | 0.036318   | 0.036318   |   0.0 |  0.44
Comm    | 0.081194   | 0.081194   | 0.081194   |   0.0 |  0.98
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.59383    | 0.59383    | 0.59383    |   0.0 |  7.19
Other   |            | 0.07251    |            |       |  0.88

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2862 ave 2862 max 2862 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:  64902 ave 64902 max 64902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 64902
Ave neighs/atom = 32.451
Neighbor list builds = 5
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 = 253.434145891149, Press = -0.135911312668044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1437.2905   -1437.2905   -1504.7229   -1504.7229    260.97058    260.97058    240709.06    240709.06    15.359845    15.359845 
   24000   -1434.6645   -1434.6645    -1501.565    -1501.565    258.91183    258.91183    242178.19    242178.19   -106.25328   -106.25328 
Loop time of 8.50338 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.161 ns/day, 2.362 hours/ns, 117.600 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8765     | 7.8765     | 7.8765     |   0.0 | 92.63
Neigh   | 0.018708   | 0.018708   | 0.018708   |   0.0 |  0.22
Comm    | 0.11206    | 0.11206    | 0.11206    |   0.0 |  1.32
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.42442    | 0.42442    | 0.42442    |   0.0 |  4.99
Other   |            | 0.07166    |            |       |  0.84

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2835 ave 2835 max 2835 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:  65006 ave 65006 max 65006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65006
Ave neighs/atom = 32.503
Neighbor list builds = 5
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 = 253.382993777108, Press = -0.27197463586342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -1434.6645   -1434.6645    -1501.565    -1501.565    258.91183    258.91183    242178.19    242178.19   -106.25328   -106.25328 
   25000   -1438.3971   -1438.3971   -1507.3012   -1507.3012      266.666      266.666    238744.15    238744.15    139.36725    139.36725 
Loop time of 7.86207 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.989 ns/day, 2.184 hours/ns, 127.193 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3127     | 7.3127     | 7.3127     |   0.0 | 93.01
Neigh   | 0.10696    | 0.10696    | 0.10696    |   0.0 |  1.36
Comm    | 0.050477   | 0.050477   | 0.050477   |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31049    | 0.31049    | 0.31049    |   0.0 |  3.95
Other   |            | 0.08141    |            |       |  1.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2831 ave 2831 max 2831 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:  65046 ave 65046 max 65046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65046
Ave neighs/atom = 32.523
Neighbor list builds = 5
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 = 253.416308529105, Press = -0.289797047015428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -1438.3971   -1438.3971   -1507.3012   -1507.3012      266.666      266.666    238744.15    238744.15    139.36725    139.36725 
   26000   -1439.9727   -1439.9727   -1504.7535   -1504.7535    250.70827    250.70827     240943.2     240943.2   -41.778523   -41.778523 
Loop time of 7.72126 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.190 ns/day, 2.145 hours/ns, 129.513 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.192      | 7.192      | 7.192      |   0.0 | 93.15
Neigh   | 0.046576   | 0.046576   | 0.046576   |   0.0 |  0.60
Comm    | 0.20027    | 0.20027    | 0.20027    |   0.0 |  2.59
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27144    | 0.27144    | 0.27144    |   0.0 |  3.52
Other   |            | 0.01091    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2866 ave 2866 max 2866 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:  65404 ave 65404 max 65404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65404
Ave neighs/atom = 32.702
Neighbor list builds = 5
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 = 253.424813055019, Press = -0.0482536410979931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -1439.9727   -1439.9727   -1504.7535   -1504.7535    250.70827    250.70827     240943.2     240943.2   -41.778523   -41.778523 
   27000   -1441.8278   -1441.8278   -1506.4095   -1506.4095    249.93786    249.93786    239951.09    239951.09    14.993919    14.993919 
Loop time of 7.64556 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.301 ns/day, 2.124 hours/ns, 130.795 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2392     | 7.2392     | 7.2392     |   0.0 | 94.69
Neigh   | 0.06502    | 0.06502    | 0.06502    |   0.0 |  0.85
Comm    | 0.050933   | 0.050933   | 0.050933   |   0.0 |  0.67
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.25921    | 0.25921    | 0.25921    |   0.0 |  3.39
Other   |            | 0.03112    |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2849 ave 2849 max 2849 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:  65350 ave 65350 max 65350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65350
Ave neighs/atom = 32.675
Neighbor list builds = 5
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
240469.857083859

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0