!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_001 Supported species : Al Co random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.72794706663856 Forces: 1 -4.14383669e+00 -9.14143553e+00 -9.45256631e+00 2 -4.45266033e+00 6.28396471e+00 -9.56192443e+00 3 4.38365976e+00 -1.65623398e+01 -7.07411891e+00 4 -1.04069671e+01 6.74890890e+00 3.14907808e+00 5 -1.75363377e+00 -1.53625023e+01 -3.97830413e+00 6 1.03081228e+01 5.44449438e+00 -1.06311085e+01 7 5.74578317e+00 -2.49827762e+01 -1.74281722e+01 8 -9.58145091e+00 -8.82057401e+00 -2.35460514e+00 9 -9.50698531e+00 -7.47403521e+00 -1.52537785e+01 10 -8.15833071e+00 2.22153309e+01 -2.78277056e+01 11 -6.00347636e+00 -1.83447699e+01 2.37122971e+00 12 -1.21482154e+01 1.60139301e+01 2.28443942e+00 13 -2.23420743e+00 -7.32804009e+00 -3.22320625e+01 14 7.71531853e+00 1.04174291e+01 -7.25562332e+00 15 2.95497638e+01 -6.47554888e+00 5.09154636e+00 16 1.32094637e+01 2.12288598e+01 1.27994173e+01 17 -1.50968476e+01 -8.69393633e+00 -3.78681621e+00 18 4.42846750e+00 9.48669170e+00 8.22373635e+00 19 6.80882377e+00 -9.16841547e+00 9.07237127e+00 20 -6.64260659e+00 8.15849068e+00 8.46207672e+00 21 -1.24293364e+01 -1.49762946e+01 4.34625260e+00 22 2.33064760e+01 2.15841621e+01 1.72635940e+01 23 1.21812673e+01 -7.39593566e+00 7.20676570e+00 24 -7.97780232e+00 8.13168343e+00 8.49534449e+00 25 -1.14267259e+01 -6.52042380e+00 5.71012506e+00 26 -6.55273355e+00 1.84225823e+01 -3.84545180e+00 27 9.42523342e+00 -2.96087603e+01 1.11535080e+01 28 -2.49373130e+01 2.16865494e+01 8.44888691e+00 29 -5.01348726e+00 -8.00737077e+00 5.68585711e+00 30 9.28678077e+00 1.45595262e+01 3.86335822e+00 31 1.44980669e+01 -7.39796884e+00 1.05637652e+01 32 7.61938910e+00 1.58785240e+01 1.64908851e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 81.72794706663856 Forces: 1 -4.14383669e+00 -9.14143553e+00 -9.45256631e+00 2 -4.45266033e+00 6.28396471e+00 -9.56192443e+00 3 4.38365976e+00 -1.65623398e+01 -7.07411891e+00 4 -1.04069671e+01 6.74890890e+00 3.14907808e+00 5 -1.75363377e+00 -1.53625023e+01 -3.97830413e+00 6 1.03081228e+01 5.44449438e+00 -1.06311085e+01 7 5.74578317e+00 -2.49827762e+01 -1.74281722e+01 8 -9.58145091e+00 -8.82057401e+00 -2.35460514e+00 9 -9.50698531e+00 -7.47403521e+00 -1.52537785e+01 10 -8.15833071e+00 2.22153309e+01 -2.78277056e+01 11 -6.00347636e+00 -1.83447699e+01 2.37122971e+00 12 -1.21482154e+01 1.60139301e+01 2.28443942e+00 13 -2.23420743e+00 -7.32804009e+00 -3.22320625e+01 14 7.71531853e+00 1.04174291e+01 -7.25562332e+00 15 2.95497638e+01 -6.47554888e+00 5.09154636e+00 16 1.32094637e+01 2.12288598e+01 1.27994173e+01 17 -1.50968476e+01 -8.69393633e+00 -3.78681621e+00 18 4.42846750e+00 9.48669170e+00 8.22373635e+00 19 6.80882377e+00 -9.16841547e+00 9.07237127e+00 20 -6.64260659e+00 8.15849068e+00 8.46207672e+00 21 -1.24293364e+01 -1.49762946e+01 4.34625260e+00 22 2.33064760e+01 2.15841621e+01 1.72635940e+01 23 1.21812673e+01 -7.39593566e+00 7.20676570e+00 24 -7.97780232e+00 8.13168343e+00 8.49534449e+00 25 -1.14267259e+01 -6.52042380e+00 5.71012506e+00 26 -6.55273355e+00 1.84225823e+01 -3.84545180e+00 27 9.42523342e+00 -2.96087603e+01 1.11535080e+01 28 -2.49373130e+01 2.16865494e+01 8.44888691e+00 29 -5.01348726e+00 -8.00737077e+00 5.68585711e+00 30 9.28678077e+00 1.45595262e+01 3.86335822e+00 31 1.44980669e+01 -7.39796884e+00 1.05637652e+01 32 7.61938910e+00 1.58785240e+01 1.64908851e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Co (Configuration in file "config-F-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -56.42577939631483 Forces: 1 -1.17122936e+00 -1.22028566e+00 -3.44867849e+00 2 -1.29567088e+00 -4.90794014e+00 -5.94607707e+00 3 -2.61551257e-01 -4.81890258e+00 -4.79131313e+00 4 -5.26038054e+00 4.68067285e+00 -3.61408071e+00 5 -1.04612916e+00 -7.79953138e+00 -5.68931785e+00 6 5.47899022e+00 -2.19548870e+00 -2.45293487e+00 7 2.07052770e+00 -7.00690671e+00 -5.34694038e+00 8 3.14135823e-01 -1.38975557e+00 1.04678784e+01 9 -5.15986672e+00 2.46451376e+00 -1.64170274e+00 10 1.49181985e+00 1.82389727e+00 -5.37989790e+00 11 -3.39651023e+00 -1.75485346e+00 6.26933603e-01 12 -5.75486602e+00 2.43705255e+00 3.58622728e+00 13 -4.11928631e+00 4.28708379e+00 -1.38809810e+01 14 8.49165588e+00 1.34740158e+01 -1.32354401e+01 15 8.42766249e+00 -1.58777064e+01 1.06446320e+01 16 -4.92629393e+00 1.07672326e+01 1.18090287e+00 17 -2.82238837e+00 -3.91473811e+00 5.59342156e+00 18 -7.08781953e-03 -9.57268966e+00 -2.17770060e+00 19 -1.14010990e+00 2.95337175e-03 8.22639819e-01 20 -3.17073767e+00 -6.63313732e+00 8.65188656e+00 21 6.51703100e+00 -2.03764474e+00 3.88145108e+00 22 1.60533228e+00 6.49483477e+00 5.79468841e+00 23 -7.49792278e-01 -2.03011375e+00 2.34613916e+00 24 3.55509022e+00 -9.85987585e+00 7.29828985e+00 25 -9.82146854e+00 8.36210606e+00 -9.16643366e+00 26 -1.79951254e+00 6.40898978e+00 -1.99019479e+00 27 -7.70905563e+00 4.85581894e+00 1.62893587e+01 28 -4.89036565e-01 5.06950908e-01 6.75765886e-01 29 4.87193450e+00 5.76194966e-02 -1.60331013e+01 30 4.48475675e+00 1.11267396e+01 1.31287730e+00 31 1.31733361e+01 -8.67699219e-01 1.30264348e+01 32 -3.81299044e-01 4.13678768e+00 2.59526728e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Co (Configuration in file "config-T-Co.xyz") ----------------------------------------------------------------------------------------------------- Energy = -56.42577939631483 Forces: 1 -1.17122936e+00 -1.22028566e+00 -3.44867849e+00 2 -1.29567088e+00 -4.90794014e+00 -5.94607707e+00 3 -2.61551257e-01 -4.81890258e+00 -4.79131313e+00 4 -5.26038054e+00 4.68067285e+00 -3.61408071e+00 5 -1.04612916e+00 -7.79953138e+00 -5.68931785e+00 6 5.47899022e+00 -2.19548870e+00 -2.45293487e+00 7 2.07052770e+00 -7.00690671e+00 -5.34694038e+00 8 3.14135823e-01 -1.38975557e+00 1.04678784e+01 9 -5.15986672e+00 2.46451376e+00 -1.64170274e+00 10 1.49181985e+00 1.82389727e+00 -5.37989790e+00 11 -3.39651023e+00 -1.75485346e+00 6.26933603e-01 12 -5.75486602e+00 2.43705255e+00 3.58622728e+00 13 -4.11928631e+00 4.28708379e+00 -1.38809810e+01 14 8.49165588e+00 1.34740158e+01 -1.32354401e+01 15 8.42766249e+00 -1.58777064e+01 1.06446320e+01 16 -4.92629393e+00 1.07672326e+01 1.18090287e+00 17 -2.82238837e+00 -3.91473811e+00 5.59342156e+00 18 -7.08781953e-03 -9.57268966e+00 -2.17770060e+00 19 -1.14010990e+00 2.95337175e-03 8.22639819e-01 20 -3.17073767e+00 -6.63313732e+00 8.65188656e+00 21 6.51703100e+00 -2.03764474e+00 3.88145108e+00 22 1.60533228e+00 6.49483477e+00 5.79468841e+00 23 -7.49792278e-01 -2.03011375e+00 2.34613916e+00 24 3.55509022e+00 -9.85987585e+00 7.29828985e+00 25 -9.82146854e+00 8.36210606e+00 -9.16643366e+00 26 -1.79951254e+00 6.40898978e+00 -1.99019479e+00 27 -7.70905563e+00 4.85581894e+00 1.62893587e+01 28 -4.89036565e-01 5.06950908e-01 6.75765886e-01 29 4.87193450e+00 5.76194966e-02 -1.60331013e+01 30 4.48475675e+00 1.11267396e+01 1.31287730e+00 31 1.31733361e+01 -8.67699219e-01 1.30264348e+01 32 -3.81299044e-01 4.13678768e+00 2.59526728e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Co (Configuration in file "config-F-AlCo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 79.01255268603491 Forces: 1 -1.38830832e+01 -1.41828053e+01 -1.94414852e+01 2 -1.29353008e+01 -1.91135002e+01 -9.69376522e+00 3 9.14219232e+00 -1.51057679e+01 1.34287507e+01 4 -1.35942307e+01 6.75165538e+00 1.63643916e+01 5 -2.88149969e+00 -1.63041789e+01 -8.65796093e+00 6 1.51316348e+01 4.84437572e+00 -2.08706664e+01 7 8.84843073e+00 -1.76348599e+01 -9.43440102e-01 8 -1.62677970e+01 1.41029002e+01 -2.13935667e+01 9 -1.40671551e+01 1.02521054e+01 -1.48467963e+01 10 -1.48440219e+01 1.54063938e+01 -2.94971219e+01 11 -3.39697820e+01 -3.83161614e+01 2.78471524e+01 12 -5.78139715e+00 5.04128165e+00 6.18617919e+00 13 2.43363656e+01 1.99663299e+01 -2.45008770e+01 14 9.78331671e+00 7.35227206e+00 -5.72622242e+00 15 1.91032270e+01 5.73070718e+00 7.77306815e+00 16 3.60620882e+01 3.68635735e+01 1.01377486e+01 17 -5.59502966e+00 -6.90696095e+00 -3.55382132e+00 18 -7.13655871e+00 -1.48260551e+01 -2.88985429e+01 19 -1.15481311e+01 -2.31332434e+01 1.42777649e+01 20 -1.05120445e+01 -9.31302283e+00 1.72964007e+01 21 -5.50777683e+00 -2.26648689e+01 1.08136307e+01 22 3.39246341e+01 9.24375803e+00 1.29325009e+01 23 8.58096294e+00 -7.04743007e+00 1.00072523e+01 24 1.30526370e+01 -5.89970557e+00 2.80456019e+01 25 -2.47290475e+01 1.36563461e+01 -2.80575320e+01 26 -5.12890972e+00 8.77646757e+00 -7.22694789e+00 27 9.31652923e+00 1.30432966e+01 3.27505397e+01 28 -7.07555469e+00 9.60998513e+00 7.15809002e+00 29 -6.32288896e+00 9.92781838e+00 -1.27233930e+01 30 2.02575336e+01 8.22500537e+00 -1.19236303e+01 31 1.34857569e+01 -4.59026296e-01 1.13554312e+01 32 -9.24509982e+00 1.21133149e+01 2.15812667e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Co (Configuration in file "config-T-AlCo.xyz") ----------------------------------------------------------------------------------------------------- Energy = 104.03834449910649 Forces: 1 -4.83802561e+00 -7.96922968e+00 -2.87579757e+01 2 -2.83525734e+01 -3.05899777e+01 -8.40848625e+00 3 1.19191098e+01 -6.38198174e+00 1.98171093e+01 4 2.37808308e+00 1.75441995e+01 1.75973663e+01 5 -1.61643931e+01 8.06251167e+00 -7.30109777e+00 6 -2.57313968e+00 1.91501502e+00 -1.49665098e+01 7 1.54368075e+00 -1.25022730e+01 6.71716474e-01 8 -1.60935930e+01 1.41084903e+01 -2.84782662e+01 9 -6.29782160e+00 6.76364977e+00 -7.93916142e+00 10 -2.34581563e+01 1.18045670e+01 -4.67517801e+01 11 -3.27295534e+01 -3.77412272e+01 2.63938884e+01 12 -5.17113878e-01 -9.14801206e+00 1.27135282e+01 13 2.90149848e+01 2.91604541e+01 -2.64819156e+01 14 8.47285715e+00 -1.47290105e+01 -8.61385281e+00 15 1.89396289e+01 4.02677146e+00 1.24392441e+01 16 4.93391867e+01 2.29090254e+01 3.67343323e+01 17 8.40509405e-02 1.99110223e+00 -1.07652897e+01 18 -8.01954649e+00 -1.72948522e+01 -3.00867647e+01 19 -1.60537021e+01 -2.52142535e+01 1.97345977e+01 20 -3.68818100e+00 -1.39909932e+01 1.17934747e+01 21 -8.84278413e+00 -1.45995664e+01 9.43351404e+00 22 2.22137386e+01 1.30713140e+01 2.05227801e+01 23 1.01436219e+01 -3.56150429e+00 3.45526959e+00 24 2.56051666e+01 -2.35505045e+00 2.37347733e+01 25 -2.62320324e+01 1.33923422e+01 -2.46026873e+01 26 -5.53984018e+00 6.23155304e+00 -9.27245946e+00 27 1.82983187e+01 2.22750517e+01 3.22090569e+01 28 -8.39180507e+00 3.26976312e+00 1.19548248e+01 29 -6.68696121e+00 9.71953526e+00 -1.48666674e+01 30 1.68416053e+01 1.00819950e+01 -1.89008786e+01 31 1.37844878e+01 2.63637326e+00 4.00627049e+00 32 -1.40992985e+01 -2.88578204e+00 2.29820462e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.