git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2968 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-07-02 20:56:17 +00:00
parent 6346e48601
commit 85939dc636
15 changed files with 126 additions and 126 deletions

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# FENE beadspring benchmark
units lj
@ -36,14 +36,14 @@ Memory usage per processor = 8.37288 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
100 0.97434451 0.439712 20.499596 22.400779 4.6558589
Loop time of 1.94308 on 1 procs for 100 steps with 32000 atoms
Loop time of 1.95257 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 0.484938 (24.9571)
Bond time (%) = 0.247065 (12.7151)
Neigh time (%) = 0.739737 (38.0702)
Comm time (%) = 0.0544686 (2.8032)
Outpt time (%) = 0.000195026 (0.0100369)
Other time (%) = 0.416682 (21.4443)
Pair time (%) = 0.495523 (25.3779)
Bond time (%) = 0.247278 (12.6642)
Neigh time (%) = 0.74267 (38.0354)
Comm time (%) = 0.0562346 (2.88002)
Outpt time (%) = 0.000204802 (0.0104888)
Other time (%) = 0.410665 (21.0319)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# FENE beadspring benchmark
units lj
@ -36,14 +36,14 @@ Memory usage per processor = 3.56846 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
100 0.96717514 0.4422441 20.503712 22.396674 4.6686541
Loop time of 0.511235 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.512345 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.0860159 (16.8251)
Bond time (%) = 0.0585467 (11.452)
Neigh time (%) = 0.165503 (32.3732)
Comm time (%) = 0.0969891 (18.9715)
Outpt time (%) = 0.000457227 (0.0894357)
Other time (%) = 0.103723 (20.2887)
Pair time (%) = 0.086697 (16.9216)
Bond time (%) = 0.0585724 (11.4322)
Neigh time (%) = 0.164889 (32.1832)
Comm time (%) = 0.0972116 (18.9739)
Outpt time (%) = 0.000659764 (0.128773)
Other time (%) = 0.104315 (20.3603)
Nlocal: 8000 ave 8024 max 7973 min
Histogram: 1 0 0 1 0 0 0 1 0 1

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# FENE beadspring benchmark
variable x index 1
@ -52,14 +52,14 @@ Memory usage per processor = 10.0339 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97027498 0.44484087 20.494523 22.394765 4.6721833
100 0.97400897 0.44134715 20.501052 22.403401 4.6879813
Loop time of 2.49274 on 4 procs for 100 steps with 128000 atoms
Loop time of 2.50467 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 0.522603 (20.965)
Bond time (%) = 0.266725 (10.7001)
Neigh time (%) = 0.782715 (31.3999)
Comm time (%) = 0.285618 (11.458)
Outpt time (%) = 0.000653207 (0.0262044)
Other time (%) = 0.634421 (25.4508)
Pair time (%) = 0.519511 (20.7417)
Bond time (%) = 0.265748 (10.6101)
Neigh time (%) = 0.7827 (31.2497)
Comm time (%) = 0.310183 (12.3842)
Outpt time (%) = 0.000760198 (0.0303512)
Other time (%) = 0.625765 (24.984)
Nlocal: 32000 ave 32015 max 31986 min
Histogram: 2 0 0 0 0 0 0 0 1 1

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -41,13 +41,13 @@ Memory usage per processor = 33.1524 Mbytes
Step Atoms KinEng 1 Volume
0 32000 784139.13 1601.1263 29830.88
100 32000 784289.99 1571.0137 29831.804
Loop time of 1.85041 on 1 procs for 100 steps with 32000 atoms
Loop time of 1.83466 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 1.08948 (58.8777)
Neigh time (%) = 0.085561 (4.6239)
Comm time (%) = 0.0984347 (5.31962)
Outpt time (%) = 0.000525951 (0.0284236)
Other time (%) = 0.576409 (31.1504)
Pair time (%) = 1.07154 (58.4054)
Neigh time (%) = 0.0848379 (4.62418)
Comm time (%) = 0.0990076 (5.39652)
Outpt time (%) = 0.000552893 (0.030136)
Other time (%) = 0.578721 (31.5438)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -41,13 +41,13 @@ Memory usage per processor = 14.5608 Mbytes
Step Atoms KinEng 1 Volume
0 32000 784139.13 1601.1263 29830.88
100 32000 784289.99 1571.0137 29831.804
Loop time of 0.351977 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.35031 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.163966 (46.5842)
Neigh time (%) = 0.0196812 (5.59162)
Comm time (%) = 0.0661123 (18.7831)
Outpt time (%) = 0.000420809 (0.119556)
Other time (%) = 0.101797 (28.9215)
Pair time (%) = 0.163634 (46.7111)
Neigh time (%) = 0.0193962 (5.53688)
Comm time (%) = 0.0654779 (18.6914)
Outpt time (%) = 0.000428259 (0.122251)
Other time (%) = 0.101374 (28.9383)
Nlocal: 8000 ave 8010 max 7990 min
Histogram: 2 0 0 0 0 0 0 0 0 2

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -51,13 +51,13 @@ Memory usage per processor = 35.1222 Mbytes
Step Atoms KinEng 1 Volume
0 128000 3136556.5 6404.5051 119323.52
100 128000 3137160 6284.0549 119327.22
Loop time of 3.33365 on 4 procs for 100 steps with 128000 atoms
Loop time of 3.28694 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 1.55602 (46.6762)
Neigh time (%) = 0.0902495 (2.70723)
Comm time (%) = 0.307178 (9.21448)
Outpt time (%) = 0.00193202 (0.0579552)
Other time (%) = 1.37827 (41.3441)
Pair time (%) = 1.53495 (46.6984)
Neigh time (%) = 0.0888193 (2.70219)
Comm time (%) = 0.299754 (9.11955)
Outpt time (%) = 0.00184703 (0.056193)
Other time (%) = 1.36157 (41.4237)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# bulk Cu lattice
variable x index 1
@ -46,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press
0 1600 -113280 0 -106662.09 18703.573
50 781.69049 -109873.35 0 -106640.13 52273.088
100 801.832 -109957.3 0 -106640.77 51322.821
Loop time of 11.5404 on 1 procs for 100 steps with 32000 atoms
Loop time of 11.5745 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 10.3766 (89.9153)
Neigh time (%) = 0.887614 (7.69138)
Comm time (%) = 0.0720561 (0.624382)
Outpt time (%) = 0.000415087 (0.00359682)
Other time (%) = 0.203732 (1.76538)
Pair time (%) = 10.4086 (89.9269)
Neigh time (%) = 0.889291 (7.68321)
Comm time (%) = 0.0718732 (0.620963)
Outpt time (%) = 0.000457048 (0.00394876)
Other time (%) = 0.204283 (1.76494)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# bulk Cu lattice
variable x index 1
@ -46,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press
0 1600 -113280 0 -106662.09 18703.573
50 781.69049 -109873.35 0 -106640.13 52273.088
100 801.832 -109957.3 0 -106640.77 51322.821
Loop time of 2.96272 on 4 procs for 100 steps with 32000 atoms
Loop time of 2.96338 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 2.53518 (85.5692)
Neigh time (%) = 0.221443 (7.4743)
Comm time (%) = 0.152706 (5.15424)
Outpt time (%) = 0.000851989 (0.028757)
Other time (%) = 0.0525432 (1.77348)
Pair time (%) = 2.53685 (85.6066)
Neigh time (%) = 0.219971 (7.42296)
Comm time (%) = 0.154123 (5.20092)
Outpt time (%) = 0.000876784 (0.0295873)
Other time (%) = 0.0515609 (1.73993)
Nlocal: 8000 ave 8008 max 7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# bulk Cu lattice
variable x index 1
@ -46,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press
0 1600 -453120 0 -426647.73 18704.012
50 779.50001 -439457.02 0 -426560.06 52355.276
100 797.97828 -439764.76 0 -426562.07 51474.74
Loop time of 12.4126 on 4 procs for 100 steps with 128000 atoms
Loop time of 12.4247 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 10.5795 (85.2322)
Neigh time (%) = 0.98051 (7.89934)
Comm time (%) = 0.377976 (3.04511)
Outpt time (%) = 0.0014239 (0.0114714)
Other time (%) = 0.47315 (3.81187)
Pair time (%) = 10.5913 (85.2435)
Neigh time (%) = 0.973452 (7.83479)
Comm time (%) = 0.387031 (3.11501)
Outpt time (%) = 0.00141603 (0.0113968)
Other time (%) = 0.471551 (3.79526)
Nlocal: 32000 ave 32092 max 31914 min
Histogram: 1 0 0 1 0 1 0 0 0 1

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# 3d Lennard-Jones melt
variable x index 1
@ -43,13 +43,13 @@ Memory usage per processor = 11.5405 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
Loop time of 4.26341 on 1 procs for 100 steps with 32000 atoms
Loop time of 4.30574 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 3.6779 (86.2667)
Neigh time (%) = 0.366276 (8.59114)
Comm time (%) = 0.0579388 (1.35898)
Outpt time (%) = 0.000221968 (0.00520634)
Other time (%) = 0.161072 (3.77802)
Pair time (%) = 3.70556 (86.0608)
Neigh time (%) = 0.367506 (8.53526)
Comm time (%) = 0.0611093 (1.41925)
Outpt time (%) = 0.00022912 (0.00532127)
Other time (%) = 0.17134 (3.97933)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# 3d Lennard-Jones melt
variable x index 1
@ -43,13 +43,13 @@ Memory usage per processor = 3.77112 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
Loop time of 1.13233 on 4 procs for 100 steps with 32000 atoms
Loop time of 1.12725 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.863788 (76.2842)
Neigh time (%) = 0.0899835 (7.94676)
Comm time (%) = 0.146824 (12.9666)
Outpt time (%) = 0.000514269 (0.0454169)
Other time (%) = 0.0312189 (2.75706)
Pair time (%) = 0.86119 (76.3972)
Neigh time (%) = 0.0883378 (7.83655)
Comm time (%) = 0.144409 (12.8106)
Outpt time (%) = 0.000439525 (0.0389907)
Other time (%) = 0.0328775 (2.9166)
Nlocal: 8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# 3d Lennard-Jones melt
variable x index 1
@ -43,13 +43,13 @@ Memory usage per processor = 11.4634 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6133849 -5.0196788
100 0.75841891 -5.759957 0 -4.6223375 0.20008866
Loop time of 4.83113 on 4 procs for 100 steps with 128000 atoms
Loop time of 4.81151 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 3.72908 (77.1885)
Neigh time (%) = 0.357173 (7.39314)
Comm time (%) = 0.342958 (7.09891)
Outpt time (%) = 0.000697494 (0.0144375)
Other time (%) = 0.401227 (8.30502)
Pair time (%) = 3.71749 (77.2624)
Neigh time (%) = 0.35352 (7.34738)
Comm time (%) = 0.339438 (7.0547)
Outpt time (%) = 0.000727534 (0.0151207)
Other time (%) = 0.400338 (8.32042)
Nlocal: 32000 ave 32060 max 31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1

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LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# Rhodopsin model
units real
@ -58,30 +58,30 @@ PotEng = -46801.0393 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207021.6578 E_long = -270399.5000 Press = -142.6055
Volume = 307995.0335
---------------- Step 50 ----- CPU = 37.1470 (sec) ----------------
---------------- Step 50 ----- CPU = 37.3203 (sec) ----------------
TotEng = -25330.0565 KinEng = 21501.0002 Temp = 299.8229
PotEng = -46831.0567 E_bond = 2471.7010 E_angle = 10836.4978
E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2861
E_coul = 206793.4380 E_long = -270406.1593 Press = 237.6633
Volume = 308031.6776
---------------- Step 100 ----- CPU = 75.1354 (sec) ----------------
---------------- Step 100 ----- CPU = 75.2014 (sec) ----------------
TotEng = -25290.7382 KinEng = 21592.0112 Temp = 301.0920
PotEng = -46882.7493 E_bond = 2567.9820 E_angle = 10781.9426
E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4962
E_coul = 206655.0353 E_long = -270400.7390 Press = 6.9485
Volume = 308134.2307
Loop time of 75.1355 on 1 procs for 100 steps with 32000 atoms
Loop time of 75.2015 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 55.5501 (73.9332)
Bond time (%) = 2.72528 (3.62716)
Kspce time (%) = 6.11772 (8.14225)
Neigh time (%) = 8.37398 (11.1452)
Comm time (%) = 0.206403 (0.274708)
Outpt time (%) = 0.000414848 (0.000552134)
Other time (%) = 2.1616 (2.87694)
Pair time (%) = 55.4142 (73.6876)
Bond time (%) = 2.75074 (3.65783)
Kspce time (%) = 6.20111 (8.24599)
Neigh time (%) = 8.45892 (11.2483)
Comm time (%) = 0.203681 (0.270847)
Outpt time (%) = 0.000455141 (0.000605229)
Other time (%) = 2.1724 (2.88878)
FFT time (% of Kspce) = 0.43406 (7.09513)
FFT Gflps 3d (1d only) = 1.19729 1.73014
FFT time (% of Kspce) = 0.432577 (6.9758)
FFT Gflps 3d (1d only) = 1.2014 1.71982
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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@ -1,4 +1,4 @@
LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# Rhodopsin model
units real
@ -58,30 +58,30 @@ PotEng = -46801.0393 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207021.6578 E_long = -270399.5000 Press = -142.6055
Volume = 307995.0335
---------------- Step 50 ----- CPU = 9.3752 (sec) ----------------
---------------- Step 50 ----- CPU = 9.3409 (sec) ----------------
TotEng = -25330.0565 KinEng = 21501.0002 Temp = 299.8229
PotEng = -46831.0567 E_bond = 2471.7010 E_angle = 10836.4978
E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2861
E_coul = 206793.4380 E_long = -270406.1593 Press = 237.6633
Volume = 308031.6776
---------------- Step 100 ----- CPU = 19.0189 (sec) ----------------
---------------- Step 100 ----- CPU = 18.9741 (sec) ----------------
TotEng = -25290.7382 KinEng = 21592.0112 Temp = 301.0920
PotEng = -46882.7494 E_bond = 2567.9820 E_angle = 10781.9426
E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4962
E_coul = 206655.0352 E_long = -270400.7391 Press = 6.9485
Volume = 308134.2307
Loop time of 19.0195 on 4 procs for 100 steps with 32000 atoms
Loop time of 18.9748 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 12.4864 (65.6503)
Bond time (%) = 0.675608 (3.55218)
Kspce time (%) = 2.5226 (13.2632)
Neigh time (%) = 1.92456 (10.1188)
Comm time (%) = 0.488407 (2.56793)
Outpt time (%) = 0.00168824 (0.00887637)
Other time (%) = 0.920283 (4.83862)
Pair time (%) = 12.4679 (65.7076)
Bond time (%) = 0.674445 (3.55442)
Kspce time (%) = 2.50158 (13.1837)
Neigh time (%) = 1.93391 (10.192)
Comm time (%) = 0.488374 (2.5738)
Outpt time (%) = 0.0020867 (0.0109972)
Other time (%) = 0.906525 (4.77751)
FFT time (% of Kspce) = 0.394826 (15.6516)
FFT Gflps 3d (1d only) = 1.31627 6.72146
FFT time (% of Kspce) = 0.475504 (19.0082)
FFT Gflps 3d (1d only) = 1.09294 6.72748
Nlocal: 8000 ave 8143 max 7933 min
Histogram: 1 2 0 0 0 0 0 0 0 1

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@ -1,4 +1,4 @@
LAMMPS (9 Jan 2009)
LAMMPS (7 Jul 2009)
# Rhodopsin model
variable x index 1
@ -79,30 +79,30 @@ PotEng = -187204.8179 E_bond = 10151.9760 E_angle = 43685.4968
E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4538
E_coul = 827025.3455 E_long = -1080537.3748 Press = -142.3110
Volume = 1231980.1340
---------------- Step 50 ----- CPU = 36.7780 (sec) ----------------
---------------- Step 50 ----- CPU = 36.7640 (sec) ----------------
TotEng = -101320.2392 KinEng = 86003.4766 Temp = 299.8118
PotEng = -187323.7158 E_bond = 9887.1093 E_angle = 43346.7930
E_dihed = 20958.7048 E_impro = 908.4715 E_vdwl = -7973.4918
E_coul = 826113.2245 E_long = -1080564.5270 Press = 237.9865
Volume = 1232126.6400
---------------- Step 100 ----- CPU = 75.0375 (sec) ----------------
---------------- Step 100 ----- CPU = 75.1275 (sec) ----------------
TotEng = -101158.0378 KinEng = 86355.6419 Temp = 301.0394
PotEng = -187513.6797 E_bond = 10272.0762 E_angle = 43128.6553
E_dihed = 20793.9769 E_impro = 867.0831 E_vdwl = -7586.7842
E_coul = 825555.6424 E_long = -1080544.3294 Press = 15.1826
Volume = 1232536.8037
Loop time of 75.038 on 4 procs for 100 steps with 128000 atoms
Loop time of 75.1281 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 51.8107 (69.0459)
Bond time (%) = 2.73268 (3.64172)
Kspce time (%) = 8.13185 (10.837)
Neigh time (%) = 7.95464 (10.6008)
Comm time (%) = 0.946348 (1.26116)
Outpt time (%) = 0.00172728 (0.00230188)
Other time (%) = 3.46009 (4.61111)
Pair time (%) = 51.8045 (68.9549)
Bond time (%) = 2.72669 (3.62939)
Kspce time (%) = 8.1336 (10.8263)
Neigh time (%) = 8.00985 (10.6616)
Comm time (%) = 1.00661 (1.33985)
Outpt time (%) = 0.00222611 (0.00296309)
Other time (%) = 3.44461 (4.58499)
FFT time (% of Kspce) = 1.69206 (20.8078)
FFT Gflps 3d (1d only) = 1.41532 6.11725
FFT time (% of Kspce) = 1.77978 (21.8818)
FFT Gflps 3d (1d only) = 1.34557 6.00095
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0