kimpy Error: Collision of atoms 1 and 2. Their distance is 1.77636e-15! Traceback (most recent call last): File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_003/runner", line 290, in main() File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_003/runner", line 255, in main a, c, energy = getLatticeConstant(elem, model) File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_003/runner", line 163, in getLatticeConstant cache File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_003/runner", line 119, in searchLatticeConstants xtol = FMIN_XTOL, File "/usr/local/lib/python2.7/dist-packages/scipy/optimize/optimize.py", line 381, in fmin res = _minimize_neldermead(func, x0, args, callback=callback, **opts) File "/usr/local/lib/python2.7/dist-packages/scipy/optimize/optimize.py", line 498, in _minimize_neldermead fxcc = func(xcc) File "/usr/local/lib/python2.7/dist-packages/scipy/optimize/optimize.py", line 289, in function_wrapper return function(*(wrapper_args + args)) File "/disk2/worker/repository/td/LatticeConstantHexagonalEnergy__TD_942334626465_003/runner", line 106, in getEnergy energy = atoms.get_potential_energy() / nAtoms File "/usr/local/lib/python2.7/dist-packages/ase/atoms.py", line 681, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 414, in get_potential_energy energy = self.get_property('energy', atoms) File "/usr/local/lib/python2.7/dist-packages/ase/calculators/calculator.py", line 459, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python2.7/dist-packages/kimpy/calculator.py", line 300, in calculate self.update_kim_and_neigh(atoms) File "/usr/local/lib/python2.7/dist-packages/kimpy/calculator.py", line 216, in update_kim_and_neigh raise KIMError('nl.build_neighborlist') kimpy.calculator.KIMError: Calling kimpy KIM API function failed: nl.build_neighborlist *** Error in `python': double free or corruption (out): 0x000000000286f050 *** ======= Backtrace: ========= /lib/x86_64-linux-gnu/libc.so.6(+0x777e5)[0x7f5d8d12d7e5] /lib/x86_64-linux-gnu/libc.so.6(+0x8037a)[0x7f5d8d13637a] /lib/x86_64-linux-gnu/libc.so.6(cfree+0x4c)[0x7f5d8d13a53c] /usr/local/lib/python2.7/dist-packages/kimpy/neighborlist.so(_Z22nbl_free_neigh_contentPv+0x53)[0x7f5d7408bb73] /usr/local/lib/python2.7/dist-packages/kimpy/neighborlist.so(_Z9nbl_cleanPv+0x1d)[0x7f5d7408bbed] /usr/local/lib/python2.7/dist-packages/kimpy/neighborlist.so(+0x8a3c)[0x7f5d7408ea3c] /usr/local/lib/python2.7/dist-packages/kimpy/neighborlist.so(+0x12fe1)[0x7f5d74098fe1] python(PyEval_EvalFrameEx+0x68a)[0x4c468a] python(PyEval_EvalCodeEx+0x255)[0x4c2765] python(PyEval_EvalFrameEx+0x68d1)[0x4ca8d1] python(PyEval_EvalCodeEx+0x255)[0x4c2765] python[0x4de6fe] python(PyObject_Call+0x43)[0x4b0cb3] python[0x4f492e] python(PyObject_Call+0x43)[0x4b0cb3] python(PyEval_CallObjectWithKeywords+0x7d)[0x4ce61d] python[0x4e6eb4] python[0x4fd4e6] python[0x4a6359] python[0x4b5383] python[0x4d9197] python[0x4df80b] python[0x4df7db] python[0x4df7db] python(PyDict_SetItem+0x442)[0x4a0d22] python(PyDict_SetItemString+0x4c)[0x4a46ac] python(PyImport_Cleanup+0x10d)[0x5026bd] python(Py_Finalize+0x89)[0x500489] python(Py_Main+0x46f)[0x49df2f] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf0)[0x7f5d8d0d6830] python(_start+0x29)[0x49d9d9] ======= Memory map: ======== 00400000-006ea000 r-xp 00000000 ca:01 1632 /usr/bin/python2.7 008e9000-008eb000 r--p 002e9000 ca:01 1632 /usr/bin/python2.7 008eb000-00962000 rw-p 002eb000 ca:01 1632 /usr/bin/python2.7 00962000-00985000 rw-p 00000000 00:00 0 01681000-02980000 rw-p 00000000 00:00 0 [heap] 7f5d6ab95000-7f5d6cb95000 rw-p 00000000 00:00 0 7f5d6cb95000-7f5d6cb96000 ---p 00000000 00:00 0 7f5d6cb96000-7f5d6d396000 rw-p 00000000 00:00 0 7f5d6d396000-7f5d6d397000 ---p 00000000 00:00 0 7f5d6d397000-7f5d6db97000 rw-p 00000000 00:00 0 7f5d6db97000-7f5d6db98000 ---p 00000000 00:00 0 7f5d6db98000-7f5d6e398000 rw-p 00000000 00:00 0 7f5d6e398000-7f5d6e39c000 r-xp 00000000 ca:01 660103 /disk2/worker/repository/mo/model_He_P_AbIn__MO_126942667206_001/libkim-api-model-v1.9.2+GCC.linux.64bit.dynamic-load.so 7f5d6e39c000-7f5d6e59b000 ---p 00004000 ca:01 660103 /disk2/worker/repository/mo/model_He_P_AbIn__MO_126942667206_001/libkim-api-model-v1.9.2+GCC.linux.64bit.dynamic-load.so 7f5d6e59b000-7f5d6e59c000 r--p 00003000 ca:01 660103 /disk2/worker/repository/mo/model_He_P_AbIn__MO_126942667206_001/libkim-api-model-v1.9.2+GCC.linux.64bit.dynamic-load.so 7f5d6e59c000-7f5d6e59e000 rw-p 00004000 ca:01 660103 /disk2/worker/repository/mo/model_He_P_AbIn__MO_126942667206_001/libkim-api-model-v1.9.2+GCC.linux.64bit.dynamic-load.so 7f5d6e59e000-7f5d6e5a8000 r-xp 00000000 ca:01 791131 /usr/local/lib/python2.7/dist-packages/scipy/optimize/_nnls.so 7f5d6e5a8000-7f5d6e7a8000 ---p 0000a000 ca:01 791131 /usr/local/lib/python2.7/dist-packages/scipy/optimize/_nnls.so 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ca:01 790910 /usr/local/lib/python2.7/dist-packages/scipy/special/_ellip_harm_2.so 7f5d703d0000-7f5d703d2000 rw-p 00010000 ca:01 790910 /usr/local/lib/python2.7/dist-packages/scipy/special/_ellip_harm_2.so 7f5d703d2000-7f5d703d5000 rw-p 0004f000 ca:01 790910 /usr/local/lib/python2.7/dist-packages/scipy/special/_ellip_harm_2.so 7f5d703d5000-7f5d7049f000 r-xp 00000000 ca:01 790916 /usr/local/lib/python2.7/dist-packages/scipy/special/specfun.so 7f5d7049f000-7f5d7069f000 ---p 000ca000 ca:01 790916 /usr/local/lib/python2.7/dist-packages/scipy/special/specfun.so 7f5d7069f000-7f5d706a7000 rw-p 000ca000 ca:01 790916 /usr/local/lib/python2.7/dist-packages/scipy/special/specfun.so 7f5d706a7000-7f5d706a9000 rw-p 00115000 ca:01 790916 /usr/local/lib/python2.7/dist-packages/scipy/special/specfun.so 7f5d706a9000-7f5d706c3000 r-xp 00000000 ca:01 790918 /usr/local/lib/python2.7/dist-packages/scipy/special/_ufuncs_cxx.so 7f5d706c3000-7f5d708c3000 ---p 0001a000 ca:01 790918 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7f5d70ed3000-7f5d70ede000 rw-p 0009b000 ca:01 790870 /usr/local/lib/python2.7/dist-packages/scipy/sparse/linalg/eigen/arpack/_arpack.so 7f5d70ede000-7f5d70ee0000 rw-p 00000000 00:00 0 7f5d70ee0000-7f5d70ee4000 rw-p 000e2000 ca:01 790870 /usr/local/lib/python2.7/dist-packages/scipy/sparse/linalg/eigen/arpack/_arpack.so 7f5d70ee4000-7f5d70f39000 r-xp 00000000 ca:01 790890 /usr/local/lib/python2.7/dist-packages/scipy/sparse/linalg/dsolve/_superlu.so 7f5d70f39000-7f5d71138000 ---p 00055000 ca:01 790890 /usr/local/lib/python2.7/dist-packages/scipy/sparse/linalg/dsolve/_superlu.so 7f5d71138000-7f5d7113a000 rw-p 00054000 ca:01 790890 /usr/local/lib/python2.7/dist-packages/scipy/sparse/linalg/dsolve/_superlu.so 7f5d7113a000-7f5d7113b000 rw-p 00000000 00:00 0 7f5d7113b000-7f5d71141000 rw-p 0019a000 ca:01 790890 /usr/local/lib/python2.7/dist-packages/scipy/sparse/linalg/dsolve/_superlu.so 7f5d71141000-7f5d71178000 r-xp 00000000 ca:01 790837 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00:00 0 [vsyscall] Aborted (core dumped) Command exited with non-zero status 134 {"usertime":55.53,"memmax":240092,"memavg":0}