{"action":"opened","issue":{"url":"https://api.github.com/repos/libAtoms/QUIP/issues/101","repository_url":"https://api.github.com/repos/libAtoms/QUIP","labels_url":"https://api.github.com/repos/libAtoms/QUIP/issues/101/labels{/name}","comments_url":"https://api.github.com/repos/libAtoms/QUIP/issues/101/comments","events_url":"https://api.github.com/repos/libAtoms/QUIP/issues/101/events","html_url":"https://github.com/libAtoms/QUIP/issues/101","id":313514103,"number":101,"title":"LAMMPS+QUIP - GAP potential","user":{"login":"alvarovm","id":7561555,"avatar_url":"https://avatars0.githubusercontent.com/u/7561555?v=4","gravatar_id":"","url":"https://api.github.com/users/alvarovm","html_url":"https://github.com/alvarovm","followers_url":"https://api.github.com/users/alvarovm/followers","following_url":"https://api.github.com/users/alvarovm/following{/other_user}","gists_url":"https://api.github.com/users/alvarovm/gists{/gist_id}","starred_url":"https://api.github.com/users/alvarovm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/alvarovm/subscriptions","organizations_url":"https://api.github.com/users/alvarovm/orgs","repos_url":"https://api.github.com/users/alvarovm/repos","events_url":"https://api.github.com/users/alvarovm/events{/privacy}","received_events_url":"https://api.github.com/users/alvarovm/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":0,"created_at":"2018-04-11T22:48:20Z","updated_at":"2018-04-11T22:48:20Z","closed_at":null,"author_association":"NONE","body":"Hi,\r\nWe are trying to compile LAMMPS with QUIP to evaluate gap potentials.\r\nWe compiled both packages with gcc and gfortran with omp support.\r\nWe get this error (from the debugger) when we try to run the example provided by LAMMPS:\r\n\r\ngdb ../../../src/lmp_serial < in.gap\r\n\r\n[Thread debugging using libthread_db enabled]\r\nUsing host libthread_db library \"/lib64/libthread_db.so.1\".\r\nLAMMPS (31 Mar 2017)\r\nReading data file ...\r\n  orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685)\r\n  1 by 1 by 1 MPI processor grid\r\n  reading atoms ...\r\n  64 atoms\r\n WARNING: libAtoms::Hello World: environment variable OMP_STACKSIZE not set explicitly. The default value - system and compiler dependent - may be too small for some applications.\r\n WARNING: gpCoordinates_startElement_handler: covariance type is dot product, but no zeta attribute is present. This may mean an XML generated by an older version. If found, the single value from the theta element will be used, to ensure backwards compatibility\r\n WARNING: gpCoordinates_endElement_handler: dot product covariance is used, but found a theta element in the XML. This may be a sign of an XML generated by an older version. The first and only element of theta will be used as zeta.\r\nNeighbor list info ...\r\n  update every 1 steps, delay 10 steps, check yes\r\n  max neighbors/atom: 2000, page size: 100000\r\n  master list distance cutoff = 4.3\r\n  ghost atom cutoff = 4.3\r\n  binsize = 2.15, bins = 6 6 6\r\n  1 neighbor lists, perpetual/occasional/extra = 1 0 0\r\n  (1) pair quip, perpetual\r\n      attributes: full, newton on\r\n      pair build: full/bin/atomonly\r\n      stencil: full/bin/3d\r\n      bin: standard\r\nSetting up Verlet run ...\r\n  Unit style    : metal\r\n  Current step  : 0\r\n  Time step     : 0.001\r\n\r\nProgram received signal SIGSEGV, Segmentation fault.\r\n0x0000000000a3a6df in __potential_module_MOD_potential_cutoff ()\r\n\r\nAny ideas?\r\nThanks\r\nAVM"}}
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