!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_Buckingham_ArimaYamasakiTorikai_2005_CeO__SM_328512278696_000 Supported species : Ce O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ce (Configuration in file "config-F-Ce.xyz") ----------------------------------------------------------------------------------------------------- Energy = 32899.2143996303 Forces: 1 -2.20747587e+02 -2.03168449e+02 -2.16183307e+02 2 -6.75088486e+01 -8.86720074e+01 -3.34835535e+02 3 -8.65258619e+01 -3.25962896e+02 -7.53001653e+01 4 -3.28187736e+02 -5.31354766e+01 -8.51104827e+01 5 6.25015617e+01 -2.92318249e+02 -2.43353519e+02 6 2.52017053e+02 -8.94021460e+01 -2.75843500e+02 7 2.57057616e+02 -3.00235384e+02 -1.06426514e+02 8 8.51228318e+01 -1.14477800e+02 -8.85857351e+01 9 -2.37033477e+02 6.51673448e+01 -3.06635559e+02 10 -6.90334480e+01 3.02625091e+02 -2.88765952e+02 11 -1.33022439e+02 4.42791944e+01 -1.10687511e+02 12 -2.89467934e+02 2.66043945e+02 -7.75514688e+01 13 9.94164071e+01 6.87770984e+01 -3.66341718e+02 14 2.36812524e+02 2.30166654e+02 -2.12870281e+02 15 3.61985931e+02 8.04427835e+01 -8.55201943e+01 16 6.66063119e+01 3.69593352e+02 -6.37169660e+01 17 -2.86882542e+02 -2.44723632e+02 5.97286453e+01 18 -1.01284787e+02 -1.02927639e+02 9.42191251e+01 19 -5.97033243e+01 -2.86806460e+02 2.46691883e+02 20 -2.55932395e+02 -5.69711901e+01 2.59204660e+02 21 7.67885982e+01 -3.26155175e+02 1.14021593e+02 22 3.64006682e+02 -6.66706232e+01 9.60226060e+01 23 2.19707751e+02 -1.75435277e+02 2.31217239e+02 24 5.80659430e+01 -8.16180147e+01 3.37014738e+02 25 -3.23859356e+02 8.41305613e+01 7.16778823e+01 26 -8.25161659e+01 3.54848849e+02 8.42831965e+01 27 -9.70205878e+01 3.90674374e+01 3.23425698e+02 28 -2.57368610e+02 2.31339786e+02 2.23184730e+02 29 9.29385860e+01 7.10436305e+01 1.31727024e+02 30 2.94493249e+02 2.77662580e+02 7.74907530e+01 31 2.79584243e+02 6.38458016e+01 2.77004313e+02 32 8.89898101e+01 2.59646310e+02 3.10814323e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ce (Configuration in file "config-T-Ce.xyz") ----------------------------------------------------------------------------------------------------- Energy = 24986.545490504086 Forces: 1 -2.19759841e+02 -2.02303375e+02 -2.15301753e+02 2 -6.72855578e+01 -8.82973166e+01 -3.33818618e+02 3 -8.61282489e+01 -3.24960457e+02 -7.50456417e+01 4 -3.27147648e+02 -5.28479569e+01 -8.47270872e+01 5 6.22479931e+01 -2.91376040e+02 -2.42500510e+02 6 2.51061443e+02 -8.89894564e+01 -2.74851750e+02 7 2.56213408e+02 -2.99404030e+02 -1.06191412e+02 8 8.47359080e+01 -1.14259895e+02 -8.83306513e+01 9 -2.36213321e+02 6.47798561e+01 -3.05635691e+02 10 -6.88112589e+01 3.01684653e+02 -2.87893395e+02 11 -1.32724573e+02 4.39741626e+01 -1.10337242e+02 12 -2.88515142e+02 2.65150164e+02 -7.71484242e+01 13 9.90306848e+01 6.83844185e+01 -3.65519943e+02 14 2.35844663e+02 2.29222498e+02 -2.12008345e+02 15 3.61139624e+02 8.00801327e+01 -8.51929045e+01 16 6.63802951e+01 3.68716815e+02 -6.34097402e+01 17 -2.85884891e+02 -2.43793191e+02 5.94038253e+01 18 -1.00944908e+02 -1.02535412e+02 9.39150659e+01 19 -5.93316763e+01 -2.85816509e+02 2.45843402e+02 20 -2.54965520e+02 -5.65742373e+01 2.58240842e+02 21 7.63698725e+01 -3.25195683e+02 1.13664791e+02 22 3.62954758e+02 -6.62608296e+01 9.58082597e+01 23 2.18708893e+02 -1.74610216e+02 2.30264670e+02 24 5.78440600e+01 -8.13004182e+01 3.35981446e+02 25 -3.23012160e+02 8.37347791e+01 7.14475808e+01 26 -8.22927751e+01 3.53927869e+02 8.39260066e+01 27 -9.66207571e+01 3.86319817e+01 3.22463847e+02 28 -2.56498977e+02 2.30479367e+02 2.22236063e+02 29 9.26096559e+01 7.06984113e+01 1.31455686e+02 30 2.93504496e+02 2.76761992e+02 7.72406733e+01 31 2.78737363e+02 6.34841586e+01 2.76173542e+02 32 8.87541391e+01 2.58813763e+02 3.09847407e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = O (Configuration in file "config-F-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 8102.584903558143 Forces: 1 -5.12926413e+01 -5.09237822e+01 -5.64014053e+01 2 -2.05297473e+01 -1.50568250e+01 -8.42115917e+01 3 -2.11887557e+01 -7.51650262e+01 -2.02088399e+01 4 -8.44489691e+01 -2.09178772e+01 -1.93697165e+01 5 1.83014247e+01 -6.85234601e+01 -6.09225816e+01 6 6.31045654e+01 -2.02839563e+01 -6.39777679e+01 7 6.20097172e+01 -6.58704619e+01 -1.97719711e+01 8 2.71141960e+01 -2.59352515e+01 -2.64589406e+01 9 -6.96687497e+01 1.76940542e+01 -5.87701395e+01 10 -1.82174240e+01 6.75739649e+01 -6.72696439e+01 11 -2.08796511e+01 2.40777884e+01 -2.53378529e+01 12 -6.52899207e+01 6.44937478e+01 -1.80720878e+01 13 2.12906615e+01 1.91867653e+01 -8.62095448e+01 14 5.58258698e+01 5.06222011e+01 -5.01976347e+01 15 8.07448068e+01 1.98692424e+01 -1.95096907e+01 16 2.26310436e+01 8.40839127e+01 -2.04456974e+01 17 -5.99406281e+01 -6.99083476e+01 1.78877439e+01 18 -2.54958148e+01 -2.15863343e+01 2.80383929e+01 19 -1.82567304e+01 -6.43535281e+01 6.38720061e+01 20 -6.04187548e+01 -2.39862462e+01 6.67564299e+01 21 1.38750257e+01 -7.88755049e+01 1.47525209e+01 22 8.27157629e+01 -2.51365950e+01 1.73248421e+01 23 5.32617778e+01 -5.86245446e+01 6.19648044e+01 24 1.49302139e+01 -1.02520880e+01 7.51777773e+01 25 -8.41983255e+01 2.09114976e+01 2.76276392e+01 26 -2.83660191e+01 8.04967415e+01 1.83315044e+01 27 -1.86531515e+01 1.84355922e+01 7.83799069e+01 28 -4.52208074e+01 5.03087249e+01 5.51321095e+01 29 2.72225344e+01 3.14548419e+01 2.90506692e+01 30 6.33209050e+01 6.48863921e+01 1.82305881e+01 31 6.85128508e+01 1.82037330e+01 6.09521579e+01 32 1.72047347e+01 6.31006289e+01 6.36560136e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = O (Configuration in file "config-T-O.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6124.65465209028 Forces: 1 -5.10701014e+01 -5.07006003e+01 -5.61466603e+01 2 -2.04511861e+01 -1.49723355e+01 -8.39540818e+01 3 -2.10820949e+01 -7.49643698e+01 -2.01104107e+01 4 -8.42037552e+01 -2.08282441e+01 -1.93012622e+01 5 1.82480909e+01 -6.82921249e+01 -6.06853061e+01 6 6.28466993e+01 -2.01801921e+01 -6.37394252e+01 7 6.17716626e+01 -6.56698775e+01 -1.96990343e+01 8 2.70343567e+01 -2.58691536e+01 -2.63698488e+01 9 -6.94084078e+01 1.76146380e+01 -5.85672867e+01 10 -1.81574137e+01 6.73511464e+01 -6.70511421e+01 11 -2.08245773e+01 2.40114589e+01 -2.52670174e+01 12 -6.50505603e+01 6.42728713e+01 -1.79854217e+01 13 2.12287136e+01 1.91157481e+01 -8.59473198e+01 14 5.55964093e+01 5.04127530e+01 -4.99858769e+01 15 8.04970369e+01 1.98197145e+01 -1.94515541e+01 16 2.25697994e+01 8.38442528e+01 -2.03740328e+01 17 -5.97004016e+01 -6.96654240e+01 1.78121105e+01 18 -2.53957556e+01 -2.15322221e+01 2.79807646e+01 19 -1.82023004e+01 -6.41049474e+01 6.36465984e+01 20 -6.01811219e+01 -2.38830616e+01 6.65420659e+01 21 1.38033162e+01 -7.86386868e+01 1.46480163e+01 22 8.24438896e+01 -2.50332878e+01 1.72422100e+01 23 5.30495758e+01 -5.84151419e+01 6.17393750e+01 24 1.48245981e+01 -1.01792799e+01 7.49598635e+01 25 -8.39333082e+01 2.08469951e+01 2.75238534e+01 26 -2.82685517e+01 8.02577722e+01 1.82584073e+01 27 -1.85677947e+01 1.83361350e+01 7.81567243e+01 28 -4.50081093e+01 5.00651248e+01 5.48700391e+01 29 2.71396339e+01 3.13464594e+01 2.89720679e+01 30 6.30791742e+01 6.46419407e+01 1.81297688e+01 31 6.82490578e+01 1.81479588e+01 6.07372019e+01 32 1.71234262e+01 6.28439805e+01 6.34166140e+01 MIXED STRUCTURE (pbc=False)-- Species = Ce O (Configuration in file "config-F-CeO.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1714.9811491110484 Forces: 1 -7.85913285e+00 -5.10463721e+01 -7.04420943e+01 2 2.75765465e+00 1.65383464e+01 1.29528411e+01 3 -1.09316200e+01 2.23631047e+01 2.33622605e+01 4 -3.92468458e+01 1.77916003e+01 -5.45374615e+00 5 1.15374419e+01 2.49036997e+01 3.53575701e+00 6 4.41265806e+01 -8.28466445e+01 -9.96268952e+01 7 6.45633092e+00 4.17654938e+01 1.38577464e+01 8 -6.53443687e+01 -1.30223401e+02 -7.32846512e+01 9 3.87188959e+00 -1.39373506e+01 1.54135752e+01 10 -5.82251371e+01 1.44443588e+01 -8.49315227e+01 11 3.67854843e+01 3.04419214e+01 4.36058267e+01 12 3.62505597e+01 3.24651219e+00 -1.82918051e-01 13 3.14797139e+01 2.50473312e+01 3.36555826e+01 14 -1.10698780e+01 -1.40836874e+01 5.52658806e+01 15 1.00680134e+02 -3.52842482e+01 -1.13453093e+02 16 -6.69571476e+01 9.39847365e+01 -1.16630128e+02 17 7.62323670e+00 1.26730900e+01 1.14426485e+01 18 2.95871594e+01 1.93895599e+01 2.41867904e+01 19 -2.73425031e+01 -1.00790237e+02 2.32685768e+00 20 -9.68533525e+01 3.16446840e+01 2.33208019e+01 21 -2.82174703e+00 4.47644483e+01 4.17967208e+01 22 -2.34910115e+01 5.94292719e+01 1.74906705e+01 23 8.50048963e+01 -1.36894256e+02 -9.16683218e-01 24 -5.35867815e+01 -4.52786428e+01 5.88464584e+01 25 3.55529492e+01 -2.29304283e+01 4.40703986e+00 26 -1.54516120e+02 4.72290753e+01 1.95789646e+01 27 5.09430543e+01 -9.99875974e+00 -2.47764523e+01 28 3.11413761e+01 -4.16760503e+00 3.97176809e+00 29 -9.14710278e+01 -7.45277416e+01 -1.59761807e+01 30 1.15423533e+02 1.39084899e+02 -1.59184096e+01 31 1.30134365e+02 -1.66875301e+01 7.43173187e+01 32 -4.96396851e+01 9.39547711e+01 1.38257265e+02 MIXED STRUCTURE (pbc=True)-- Species = Ce O (Configuration in file "config-T-CeO.xyz") ----------------------------------------------------------------------------------------------------- Energy = -943.893100927839 Forces: 1 3.71912983e+01 -5.80787862e+01 3.96518930e+01 2 -4.61278926e+00 -1.06955224e+01 -2.37576479e+01 3 -8.61250111e+00 -5.46045450e+00 9.99245631e-01 4 5.94455824e+01 2.22227136e+01 4.26615931e+01 5 1.68491249e+01 1.13975050e+00 -3.13899650e+01 6 2.15192535e+00 6.49789914e+00 4.91122380e+01 7 2.82243306e+00 1.26072023e+01 -1.42013388e+01 8 -7.79518583e+01 -5.52358046e+01 1.15965194e+01 9 -4.37213889e+01 -2.54996199e+01 -9.57861436e+00 10 -9.48052475e+00 -1.75290233e+01 1.93643727e+01 11 1.19315788e+01 1.75854137e+01 1.93392486e+01 12 -1.60354789e+01 6.36391333e+00 -6.41696748e+00 13 4.26241267e+01 8.29481368e+00 -1.68745720e+01 14 9.50699990e-01 -4.28962145e+00 -1.48553089e+01 15 6.85570546e+01 2.99822723e+00 -4.74393202e+01 16 -3.81726334e+01 4.22434816e+01 -7.42043742e+01 17 -1.34925145e+01 -2.12253413e-01 1.68860373e+01 18 9.71650821e+00 -4.55369396e+00 1.80335121e+01 19 2.22051686e+01 -6.33005076e+00 -1.26309791e+01 20 7.89952413e+01 4.17163136e+01 -3.05326390e+01 21 2.08357848e+00 -7.85199807e+00 3.07900687e+01 22 -1.91139245e+01 2.01409692e+01 1.51616697e+01 23 2.33812053e+01 -7.79083760e+01 -2.27060536e+01 24 -1.03918190e+02 1.05671561e+01 1.68081176e+00 25 -2.32684062e+01 -9.89057687e+00 8.00093723e+00 26 -5.07934105e+01 -5.18262652e+00 -2.29353334e+01 27 1.94756509e+01 -7.26518256e-02 -2.78007820e+01 28 -2.53920957e+01 6.02449502e+00 2.69624545e+01 29 -7.45665915e+01 -4.65824523e+01 -1.28665564e+01 30 8.11493930e+01 5.73884229e+01 -2.02796395e+01 31 6.14569915e+01 5.41286776e+01 1.40441261e+01 32 -3.18552539e+01 2.54540628e+01 7.41853640e+01 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.