{"action":"opened","issue":{"url":"https://api.github.com/repos/lammps/lammps/issues/241","repository_url":"https://api.github.com/repos/lammps/lammps","labels_url":"https://api.github.com/repos/lammps/lammps/issues/241/labels{/name}","comments_url":"https://api.github.com/repos/lammps/lammps/issues/241/comments","events_url":"https://api.github.com/repos/lammps/lammps/issues/241/events","html_url":"https://github.com/lammps/lammps/issues/241","id":185094497,"number":241,"title":"KOKKOS-Cuda SW not conserving energy","user":{"login":"andeplane","id":16174,"avatar_url":"https://avatars.githubusercontent.com/u/16174?v=3","gravatar_id":"","url":"https://api.github.com/users/andeplane","html_url":"https://github.com/andeplane","followers_url":"https://api.github.com/users/andeplane/followers","following_url":"https://api.github.com/users/andeplane/following{/other_user}","gists_url":"https://api.github.com/users/andeplane/gists{/gist_id}","starred_url":"https://api.github.com/users/andeplane/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/andeplane/subscriptions","organizations_url":"https://api.github.com/users/andeplane/orgs","repos_url":"https://api.github.com/users/andeplane/repos","events_url":"https://api.github.com/users/andeplane/events{/privacy}","received_events_url":"https://api.github.com/users/andeplane/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2016-10-25T11:51:52Z","updated_at":"2016-10-25T11:51:52Z","closed_at":null,"body":"Hi,\r\n\r\nI'm running the Cuda compiled KOKKOS simulating the Stillinger-Weber benchmark. I'm using freshly installed Ubuntu 16.04 LTS, Cuda 8.0 and unmodified LAMMPS installation (both last stable and latest git version). LAMMPS is compiled with _kokkos_cuda_openmpi_.\r\n\r\nWhen I run 10 timesteps (thermo 1) of the standard SW, I get:\r\n```\r\nStep Temp E_pair E_mol TotEng Press\r\nStep Temp E_pair E_mol TotEng Press\r\n       0         1000    -138771.2            0      -134635    6866.6499\r\n       1    993.93657   -138746.07            0   -134634.95    6881.2446\r\n       2    975.96204   -138671.55            0   -134634.78    6924.3541\r\n       3    946.71794   -138550.32            0   -134634.51    6993.9369\r\n       4    907.24992   -138386.71            0   -134634.15    7086.6376\r\n       5    858.96877   -138186.56            0    -134633.7    7197.8839\r\n       6    803.59684   -137957.02            0   -134633.19      7322.03\r\n       7    743.10127   -137706.24            0   -134632.63    7452.5488\r\n       8    679.61627   -137443.08            0   -134632.06    7582.2729\r\n       9    615.35692   -137176.72            0   -134631.48    7703.6646\r\n      10    552.52801    -136916.3            0   -134630.93     7809.069\r\n      11    493.23208   -136670.54            0   -134630.43    7890.9578\r\n      12     439.3808   -136447.37            0   -134630.01     7942.257\r\n      13    392.61461    -136253.6            0   -134629.67    7956.8109\r\n      14    354.23489   -136094.61            0   -134629.43    7929.9027\r\n      15    325.15293    -135974.2            0    -134629.3    7858.6852\r\n      16    305.85889   -135894.38            0   -134629.29    7742.4203\r\n      17    296.41254    -135855.4            0   -134629.38    7582.4997\r\n      18     296.4559   -135855.77            0   -134629.57    7382.2798\r\n      19    305.24624   -135892.41            0   -134629.85     7146.788\r\n      20    321.70647   -135960.84            0    -134630.2    6882.3567\r\nLoop time of 2.63318 on 1 procs for 20 steps with 32000 atoms\r\n```\r\n\r\nwhereas the KOKKOS Cuda version gives\r\n\r\n```\r\nStep Temp E_pair E_mol TotEng Press\r\n       0         1000    -138771.2            0      -134635    6866.6499\r\n       1         1000   -138746.07            0   -134609.87     6904.556\r\n       2         1000   -138671.55            0   -134535.36    7107.0371\r\n       3         1000   -138551.69            0    -134415.5    7445.0149\r\n       4         1000   -138395.72            0   -134259.52    7759.1427\r\n       5         1000    -138219.5            0    -134083.3    7771.3216\r\n       6         1000   -138045.79            0    -133909.6    7121.5929\r\n       7         1000   -137902.54            0   -133766.34    5440.4216\r\n       8         1000   -137818.44            0   -133682.24    2458.1913\r\n       9         1000   -137815.42            0   -133679.22   -1865.9773\r\n      10         1000   -137898.04            0   -133761.85   -7248.4505\r\n      11         1000   -138041.07            0   -133904.87   -13117.836\r\n      12         1000   -138177.58            0   -134041.39   -18935.715\r\n      13         1000   -138191.55            0   -134055.35   -420183.44\r\n      14         1000   -137924.59            0    -133788.4   -427213.48\r\n      15         1000   -137190.36            0   -133054.16   -448126.33\r\n      16         1000    -135799.7            0    -131663.5   -492836.22\r\n      17         1000    -133621.2            0      -129485   -575247.95\r\n      18         1000   -130691.67            0   -126555.47   -810536.14\r\n      19         1000   -127139.08            0   -123002.89   -1016778.7\r\n      20         1000   -123218.35            0   -119082.16   -1306926.9\r\nLoop time of 0.314422 on 1 procs for 20 steps with 32000 atoms\r\n```\r\n\r\nand for longer times, LAMMPS crashes with lost atoms. 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