{"action":"closed","issue":{"url":"https://api.github.com/repos/RSE-Cambridge/qe-gpu/issues/28","repository_url":"https://api.github.com/repos/RSE-Cambridge/qe-gpu","labels_url":"https://api.github.com/repos/RSE-Cambridge/qe-gpu/issues/28/labels{/name}","comments_url":"https://api.github.com/repos/RSE-Cambridge/qe-gpu/issues/28/comments","events_url":"https://api.github.com/repos/RSE-Cambridge/qe-gpu/issues/28/events","html_url":"https://github.com/RSE-Cambridge/qe-gpu/issues/28","id":258085912,"number":28,"title":"Code crashes after the first lattice relaxation step in calculation = 'relax'","user":{"login":"bonfus","id":15189887,"avatar_url":"https://avatars2.githubusercontent.com/u/15189887?v=4","gravatar_id":"","url":"https://api.github.com/users/bonfus","html_url":"https://github.com/bonfus","followers_url":"https://api.github.com/users/bonfus/followers","following_url":"https://api.github.com/users/bonfus/following{/other_user}","gists_url":"https://api.github.com/users/bonfus/gists{/gist_id}","starred_url":"https://api.github.com/users/bonfus/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bonfus/subscriptions","organizations_url":"https://api.github.com/users/bonfus/orgs","repos_url":"https://api.github.com/users/bonfus/repos","events_url":"https://api.github.com/users/bonfus/events{/privacy}","received_events_url":"https://api.github.com/users/bonfus/received_events","type":"User","site_admin":false},"labels":[{"id":525933859,"url":"https://api.github.com/repos/RSE-Cambridge/qe-gpu/labels/Type:%20Bug","name":"Type: Bug","color":"b60205","default":false}],"state":"closed","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":14,"created_at":"2017-09-15T15:51:17Z","updated_at":"2017-09-18T22:23:27Z","closed_at":"2017-09-18T22:23:27Z","author_association":"NONE","body":"I understand that the code is still at an early development stage, but I'm posting this anyway to provide a test case for the 'relax' calculation when the work on the scf calculation will be over.\r\n\r\n## Version of QE-GPU\r\ngit hash 22664e84216cf9c166f48ab34420742b7f56d925\r\n\r\n     Program PWSCF v.6.1 (gpu tag v0.3) starts on 15Sep2017 at 14:23:19 \r\n\r\n### Expected behavior/result\r\n\r\nComputation progress correctly.\r\n\r\n### Actual behavior/result\r\n\r\nA crash happens during the first SCF step following the first structural relaxation:\r\n\r\n     Total force =     0.059274     Total SCF correction =     0.000551\r\n\r\n     BFGS Geometry Optimization\r\n\r\n     number of scf cycles    =   1\r\n     number of bfgs steps    =   0\r\n\r\n     energy   new            =   -9552.8108951539 Ry\r\n\r\n     new trust radius        =       0.0239277127 bohr\r\n     new conv_thr            =       0.0000010000 Ry\r\n\r\n     ATOMIC_POSITIONS (angstrom)\r\n     [...]\r\n     Writing output data file coscfbulkH2x2_oct.save\r\n     NEW-OLD atomic charge density approx. for the potential\r\n\r\n     Check: negative/imaginary core charge=   -0.000018    0.000000\r\n    in newd CPU, copy deeq to GPU!!!!\r\n\r\n     total cpu time spent up to now is       60.6 secs\r\n\r\n     per-process dynamical memory:   629.0 Mb\r\n\r\n     Self-consistent Calculation\r\n\r\n     iteration #  1     ecut=    50.00 Ry     beta=0.40\r\n     Davidson diagonalization with overlap\r\n\r\n\r\nError message is like\r\n\r\n    0: copyout Memcpy (host=0x0x2054401600, dev=0x0x3150622400, size=4696) FAILED: 77(an illegal memory access was encountered)\r\n    0: copyout Memcpy (host=0x0x2056c01600, dev=0x0x3150422200, size=4680) FAILED: 77(an illegal memory access was encountered)\r\n    0: copyout Memcpy (host=0x0x2058c01600, dev=0x0x314f222400, size=4704) FAILED: 77(an illegal memory access was encountered)\r\n    [...]\r\n\r\n\r\n### Steps to reproduce behavior/result\r\n\r\nUse this input file:\r\n\r\n    &control\r\n        calculation = 'relax',\r\n        prefix='coscfbulkH2x2_oct',\r\n        pseudo_dir = './SSSP_eff_PBE',\r\n        outdir='./out'\r\n        verbosity = 'normal',\r\n        tprnfor=.true. \r\n    /\r\n    &system\r\n        ibrav=0,\r\n        nat=33, ntyp=2, \r\n        ecutwfc = 50\r\n        ecutrho = 500\r\n        occupations='smearing', smearing='m-v', degauss=0.005,\r\n        nspin = 2 ,\r\n        starting_magnetization(1) =  0.5D0\r\n    /\r\n    &electrons\r\n        startingpot='file',\r\n        startingwfc='atomic',\r\n        electron_maxstep=120,\r\n        mixing_beta=0.4\r\n    /\r\n    &IONS\r\n     /\r\n    &CELL\r\n     /\r\n    ATOMIC_SPECIES\r\n      Co   59.00  Co_pbe_v1.2.uspp.F.UPF\r\n      H    1.00   H.pbe-rrkjus_psl.0.1.UPF\r\n\r\n    \r\n    CELL_PARAMETERS (angstrom)\r\n       7.0375025   0.000000000   0.000000000\r\n       0.000000000  7.0375025   0.000000000\r\n       0.000000000   0.000000000  7.0375025\r\n\r\n    ATOMIC_POSITIONS (angstrom)\r\n    Co       0.000000000   0.000000000  -0.000000000\r\n    Co       0.000000000   1.759366181   1.759366181\r\n    Co       1.759366181  -0.000000000   1.759366181\r\n    Co       1.759366181   1.759366181   0.000000000\r\n    Co       0.000000000   0.000000000   3.518750141\r\n    Co       0.000000000   1.759378651   5.278126846\r\n    Co       1.759378651  -0.000000000   5.278126846\r\n    Co       1.759374874   1.759374874   3.518754979\r\n    Co       0.000000000   3.518750141   0.000000000\r\n    Co       0.000000000   5.278126846   1.759378651\r\n    Co       1.759374874   3.518754979   1.759374874\r\n    Co       1.759378651   5.278126846  -0.000000000\r\n    Co       0.000000000   3.518757410   3.518757410\r\n    Co       0.000000000   5.278126846   5.278126846\r\n    Co       1.759369369   3.518754970   5.278126846\r\n    Co       1.759369369   5.278126846   3.518754970\r\n    Co       3.518750141  -0.000000000   0.000000000\r\n    Co       3.518754979   1.759374874   1.759374874\r\n    Co       5.278126846  -0.000000000   1.759378651\r\n    Co       5.278126846   1.759378651   0.000000000\r\n    Co       3.518757410   0.000000000   3.518757410\r\n    Co       3.518754970   1.759369369   5.278126846\r\n    Co       5.278126846   0.000000000   5.278126846\r\n    Co       5.278126846   1.759369369   3.518754970\r\n    Co       3.518757410   3.518757410  -0.000000000\r\n    Co       3.518754970   5.278126846   1.759369369\r\n    Co       5.278126846   3.518754970   1.759369369\r\n    Co       5.278126846   5.278126846   0.000000000\r\n    Co       3.518750188   3.518750188   3.518750188\r\n    Co       3.518742007   5.278126846   5.278126846\r\n    Co       5.278126846   3.518742007   5.278126846\r\n    Co       5.278126846   5.278126846   3.518742007\r\n    H        1.759366181   1.759366181   1.759366181 \r\n    \r\n    K_POINTS automatic\r\n    2 2 2 1 1 1\r\n\r\nAnd these pseudopotentials:\r\nhttp://materialscloud.org/sssp/pseudos/SSSP_eff_PBE.tar.gz\r\n\r\n"}}
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