!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 ----------------------------------------------------------------------------------------------------- Results for KIM Model : model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 Supported species : Ar C H He Xe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6962.40688675 Forces: 1 -6.94362768e+02 -2.00483183e+03 -2.69741938e+03 2 -1.08397589e+03 1.08921626e+03 -4.55475834e+02 3 1.02342881e+03 -1.16270977e+03 6.07098657e+02 4 -7.82155239e+02 2.80984974e+03 2.02152575e+03 5 1.19732311e+03 -1.24246560e+03 2.33761448e+00 6 1.57077903e+02 1.50057477e+02 -2.93455821e+02 7 -5.27033495e+02 -2.97977385e+03 -3.75217415e+03 8 -3.62923182e+03 -4.93098780e+03 2.87738465e+02 9 -8.93630838e+01 -5.22719232e+02 -5.82151358e+02 10 -1.98770988e+02 3.50385272e+02 -2.42498872e+02 11 -7.32025104e+02 7.81357945e+01 1.06365401e+02 12 -1.84519914e+02 5.49341866e+02 4.44148711e+02 13 -3.13624930e+02 -5.61916501e+02 -8.66836094e+02 14 4.85634034e+02 5.37919100e+02 -1.99198395e+02 15 4.53169693e+03 3.79404109e+03 -3.01666194e+02 16 7.61721294e+02 1.77701528e+03 -3.22303452e+03 17 -1.69927434e+03 -3.36309839e+03 -4.45080828e+03 18 4.73518051e+02 3.75888805e+02 2.15490903e+01 19 1.05883060e+03 -8.34631463e+02 5.04246144e+01 20 1.35682226e+02 3.76924403e+03 4.78344369e+03 21 -5.80452539e+01 -1.17752708e+02 -7.24983997e+01 22 8.64411620e+02 2.73899856e+03 3.93889078e+03 23 3.88747649e+02 -2.85069629e+02 1.24451749e+02 24 -4.74691907e+02 1.16152664e+02 1.10083937e+02 25 -3.41455754e+02 -1.42015395e+02 -5.02093381e+02 26 -6.54139755e+03 6.32505044e+03 2.12385982e+03 27 9.08540424e+02 -1.12098992e+03 3.58046094e+02 28 -8.90638053e+02 1.12571654e+03 2.62191141e+02 29 5.07844952e+03 -7.51016180e+03 1.51069213e+03 30 6.50358005e+02 8.23024783e+02 4.86239237e+02 31 3.18594578e+02 1.38406164e+02 2.51425333e+01 32 2.06551328e+02 2.30680006e+02 3.75081269e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1134228.69538 Forces: 1 -3.35270825e+04 -3.21973175e+05 -2.67508273e+05 2 -1.38896762e+05 1.37807130e+05 -4.08579419e+04 3 1.46714679e+05 -1.09148544e+05 8.16258410e+04 4 2.34174148e+04 4.07882370e+05 2.30208111e+05 5 1.50156954e+05 -1.57465945e+05 1.93682252e+04 6 -1.20478833e+04 3.52824324e+05 3.28627205e+05 7 -1.75241093e+05 -4.24191316e+05 -4.41703485e+05 8 -4.53823514e+05 -6.16309062e+05 3.61095274e+04 9 -5.68737999e+04 -8.42525154e+04 2.81124615e+04 10 -1.08677170e+05 6.59667914e+04 9.59595906e+04 11 -9.14825519e+04 9.73567752e+03 1.34140086e+04 12 -2.22169326e+04 3.19045022e+04 6.23896218e+04 13 -3.54888116e+04 -8.75972865e+04 -7.17562971e+04 14 4.76383359e+04 6.60770379e+04 -2.76890544e+04 15 5.61588071e+05 4.72143215e+05 -3.69899788e+04 16 9.56958307e+04 2.16981610e+05 -4.03728003e+05 17 2.98596047e+04 -6.27642534e+05 -4.64801317e+05 18 6.04968908e+04 4.71049644e+04 2.69128769e+03 19 1.31414585e+05 -9.74399483e+04 -1.18023900e+03 20 9.58836125e+04 5.34967719e+05 5.21613408e+05 21 -9.21536083e+02 2.88467027e+04 -3.36908115e+02 22 -1.20176819e+05 5.49940708e+05 3.87646617e+05 23 -5.99035092e+04 -3.54494032e+05 -3.27590747e+05 24 -7.13461091e+04 2.53896531e+04 -2.80727153e+04 25 -3.79541589e+04 -1.86218310e+04 -6.26159071e+04 26 -8.34823022e+05 7.64897793e+05 2.61336979e+05 27 1.59527919e+05 -1.51946007e+05 -4.54949948e+04 28 -1.20394049e+05 1.54291549e+05 3.18715134e+03 29 6.34738978e+05 -9.39365247e+05 1.88739794e+05 30 8.70264568e+04 8.43794988e+04 5.89368396e+04 31 3.87327251e+04 1.73291868e+04 -3.76483265e+03 32 1.10902745e+05 2.19770130e+04 -9.58759736e+04 MONOATOMIC STRUCTURE (pbc=False)-- Species = C (Configuration in file "config-F-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -45.1421312212 Forces: 1 -8.58671147e-03 -9.82488773e-03 -7.70892055e-03 2 6.17947687e+00 7.16107956e+00 -5.72459694e+00 3 -3.81705182e+01 -2.80579683e+01 -2.07191642e+01 4 -8.25704239e-01 -5.09657896e+00 -9.55361536e+00 5 4.88283035e+00 -1.29126756e+00 1.52174670e+00 6 -1.38179352e+00 -4.91190345e+00 8.36869320e+00 7 -1.87611091e+00 8.24559678e+00 -9.30789843e+00 8 1.14177044e+01 3.66150501e+01 -1.29504362e+00 9 3.95651796e+00 9.20425997e+00 7.76569759e+00 10 2.02193706e+00 6.12282527e-01 7.60299193e+00 11 8.36628855e+00 -1.13244628e+01 3.57839834e+00 12 -2.68590981e+00 -9.33602946e+00 -1.09403880e+01 13 8.83766726e+00 8.95702030e+00 1.40227035e+00 14 -1.59249202e+01 -1.49253752e+01 -1.42127519e+00 15 -1.61571569e+01 1.52263156e+00 1.11781025e+01 16 -3.35066548e+00 3.80231885e-02 -4.39052531e+00 17 -5.62080814e-02 -8.02361198e+00 -4.70856381e+00 18 -3.71287543e+01 -4.05791591e+01 -5.95924293e+01 19 -1.20845884e+00 -4.32880555e+00 -1.88447907e-02 20 -2.08526626e-02 9.24367672e+00 4.44242060e+00 21 -9.68477723e+01 7.59259893e+01 5.61464871e+01 22 8.86987096e-01 3.98016579e+01 3.59590498e+01 23 5.26505695e+01 -8.37643819e+00 1.41483087e+01 24 1.02265476e+02 -6.28240250e+01 -2.47786271e+01 25 2.79727628e-01 4.01370140e+00 9.79544697e+00 26 1.58982275e+01 -1.23581696e+00 1.48987869e+01 27 -3.46406973e+00 4.41150080e+00 -2.17640536e-04 28 3.39300247e+00 -4.50153203e+00 -6.77518792e-03 29 2.25994474e+01 -3.59167636e-01 -9.17423218e+00 30 -8.44301469e+00 6.29917948e-01 1.11025211e+00 31 -4.45448152e+00 -6.87818944e-01 2.95075264e+00 32 -1.16308815e+01 -5.12602035e-01 -1.92294994e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = C (Configuration in file "config-T-C.xyz") ----------------------------------------------------------------------------------------------------- Energy = -2401.13987408 Forces: 1 -2.92605421e+01 2.76528002e+02 4.01735828e+02 2 3.28963925e+02 3.07797374e+03 -7.51411468e+02 3 -8.29168591e+03 1.78883783e+03 -1.52571890e+04 4 3.48142491e+03 4.93458513e+02 -4.07200708e+03 5 1.27438522e+04 2.41977352e+04 6.31815257e+03 6 2.56979820e+02 4.67089153e+02 -8.26205885e+02 7 -7.82308228e+03 -8.14029190e+03 -5.27591464e+02 8 6.17907824e+03 1.16891550e+04 -4.81875216e+02 9 -4.40716637e+03 -3.97970309e+03 1.81007498e+03 10 -1.19832603e+04 -1.58855794e+04 -8.82866637e+02 11 1.37611173e+03 -1.80934149e+03 4.65474712e+02 12 -5.66915588e+03 -6.00096510e+03 3.45846118e+02 13 -1.39633759e+03 -7.01098352e+02 -1.15528329e+02 14 1.15938188e+03 -1.05762165e+03 -4.67702608e+02 15 -1.85669800e+03 3.26721555e+02 1.45561380e+03 16 9.31870678e+03 -1.60047743e+03 5.45568122e+03 17 1.40798616e+04 -3.88714073e+03 -9.02864929e+03 18 -7.46443002e+03 -4.35159073e+03 -9.04059461e+03 19 -5.22797839e+03 -9.62945800e+03 -1.61890922e+04 20 -1.03546406e+02 3.79641579e+03 4.34635762e+03 21 -1.14973879e+04 8.08773450e+03 1.03144408e+04 22 -1.06619482e+04 9.55789056e+03 7.56431291e+03 23 2.24715638e+02 -4.72459208e+03 8.19514799e+03 24 2.21090613e+04 -3.14401373e+03 -1.48573395e+03 25 1.89709493e+02 3.98794591e+02 3.80944058e+02 26 -3.64444842e+03 -4.47652530e+02 1.20060734e+04 27 2.29514649e+03 1.00028590e+02 -3.30570671e+03 28 5.10391191e+02 2.24922144e+02 -2.15485502e+03 29 2.28245562e+03 1.74402057e+01 -1.72767591e+03 30 -5.83783444e+02 2.18935130e+02 -2.25671273e+02 31 1.45460086e+03 1.21046412e+03 6.39085537e+03 32 2.64972801e+03 -5.70598413e+02 1.08964538e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = H (Configuration in file "config-F-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = 121.156652215 Forces: 1 -2.38814694e+01 -7.28680038e+01 -2.78311852e+00 2 8.26607061e+00 4.14623120e+01 -1.72911351e+01 3 8.09869234e+00 -6.23406514e+00 1.14934293e+01 4 -1.42778572e+01 -1.97517224e+00 1.99222646e+00 5 2.65335044e+00 -1.04705202e+01 -8.74051087e+00 6 6.90638103e+00 6.20997593e+00 -1.08051633e+00 7 -9.49802098e+00 -1.06144563e+01 6.53053484e+00 8 -9.33902109e+00 -3.28828827e+00 2.87034222e+01 9 -8.57530387e+00 2.09685981e+01 -1.16705410e+01 10 1.34482194e+01 3.78577360e+00 -1.44346774e+01 11 -4.56530248e+00 9.32968675e+00 -1.62772402e+01 12 -2.64575033e+01 1.15580067e+01 5.96130292e+00 13 -3.67301165e-01 1.90160203e+00 -1.22055353e+01 14 8.64569807e+00 8.90290927e+00 -5.16667104e+00 15 1.06363528e+01 5.27516164e+00 -1.08055762e+01 16 -2.97260095e-01 1.00376768e+01 -1.87299352e+00 17 -3.65422311e+00 -1.07082777e+01 1.04244744e-01 18 5.07029022e+00 -1.27193490e+01 1.63188132e+01 19 -7.28374833e-01 -6.45818431e+00 7.22501362e+00 20 -1.17902181e+01 -2.01469276e+00 4.98079689e+00 21 -6.78349168e+00 -2.72776732e+01 -5.29781053e+01 22 1.69663808e+01 1.38890962e+01 -1.79647883e-02 23 2.75360256e+01 -1.19185741e+01 3.71035257e+01 24 -3.72239595e+01 9.63442172e+01 -2.49364660e+01 25 -9.78283308e+00 -9.89894843e-01 -1.81484153e-02 26 1.97092424e+00 1.10066297e+01 3.54767669e+00 27 3.32838856e+01 7.50584149e+00 -2.44009413e+01 28 -6.35187912e+00 1.03902765e+01 4.83745405e+00 29 2.43683487e+01 -9.58611744e+01 6.40059273e+01 30 3.97104533e+00 9.22892976e+00 -1.06855380e+00 31 5.50233300e+00 3.63839639e+00 1.69189465e+00 32 -3.74997920e+00 1.96323615e+00 1.12524325e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = H (Configuration in file "config-T-H.xyz") ----------------------------------------------------------------------------------------------------- Energy = 15121.3406949 Forces: 1 -2.98544348e+03 -9.10876990e+03 -3.48356076e+02 2 1.03301604e+03 5.18266375e+03 -2.16199150e+03 3 1.01228009e+03 -7.79576864e+02 1.43642972e+03 4 -1.78562151e+03 -2.47016313e+02 2.48980520e+02 5 3.31732179e+02 -1.30916985e+03 -1.09305666e+03 6 8.63671437e+02 7.76158832e+02 -1.35627020e+02 7 -1.18674936e+03 -1.32731895e+03 8.16258772e+02 8 -1.16699948e+03 -4.11038343e+02 3.58781593e+03 9 -1.07221055e+03 2.62106668e+03 -1.45948133e+03 10 1.68083906e+03 4.73530979e+02 -1.80466676e+03 11 -5.70841124e+02 1.16612961e+03 -2.03465333e+03 12 -3.30764164e+03 1.44506100e+03 7.45028263e+02 13 -4.58973461e+01 2.37793405e+02 -1.52645090e+03 14 1.08116604e+03 1.11322888e+03 -6.46056963e+02 15 1.32995986e+03 6.59483210e+02 -1.35100477e+03 16 -3.70867809e+01 1.25539577e+03 -2.34261394e+02 17 -4.57047526e+02 -1.33924646e+03 1.31034957e+01 18 6.33679110e+02 -1.59008676e+03 2.04006483e+03 19 -9.11271979e+01 -8.07574909e+02 9.03917139e+02 20 -1.47432476e+03 -2.51917744e+02 6.23012757e+02 21 -8.47770501e+02 -3.41024710e+03 -6.62210383e+03 22 2.12174326e+03 1.73606367e+03 -2.15086068e+00 23 3.44234094e+03 -1.49016362e+03 4.63821775e+03 24 -4.65286482e+03 1.20428557e+04 -3.11653808e+03 25 -1.22345829e+03 -1.23624479e+02 -2.23317753e+00 26 2.46233632e+02 1.37651129e+03 4.43533214e+02 27 4.16036100e+03 9.38228019e+02 -3.04924057e+03 28 -7.94257826e+02 1.29922167e+03 6.04965073e+02 29 3.04609310e+03 -1.19824886e+04 8.00092954e+03 30 4.96618477e+02 1.15426059e+03 -1.33512327e+02 31 6.88266819e+02 4.55017028e+02 2.11813248e+02 32 -4.68658845e+02 2.45569844e+02 1.40731530e+03 MONOATOMIC STRUCTURE (pbc=False)-- Species = He (Configuration in file "config-F-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 4.21938336901 Forces: 1 -4.58699576e-01 -1.04814307e+00 -1.78687986e+00 2 -9.58966625e-01 -3.25809954e+00 -3.90787436e+00 3 1.62324564e+00 -6.96159268e-01 -1.56817390e-01 4 -9.37803263e-01 9.59355889e-01 1.19145143e+00 5 -1.05071464e-02 -1.10976904e-01 -1.25860416e-01 6 6.16816251e-01 -3.06232821e+00 -3.69778282e+00 7 2.02177451e-01 -7.37354351e-01 -2.61954289e-01 8 1.55046493e-01 -1.31402293e-01 1.68865699e-01 9 -2.17444288e-01 2.31560723e-01 -1.09486763e-01 10 -1.26027722e+00 1.40711894e+00 -1.46270213e-01 11 9.84028376e-01 3.52665978e+00 3.49220125e+00 12 -7.42169613e-02 1.28577472e-01 -1.96058458e-01 13 4.84921071e-01 -2.22929975e+00 -1.81274587e-01 14 9.37678148e-01 1.02095385e+00 -8.51203892e-02 15 -4.69599770e-01 3.27023957e+00 3.49578639e+00 16 1.57141924e+00 6.86857201e-01 -2.73859763e+00 17 -1.41347805e+00 -6.66626129e-01 -3.03437264e-02 18 3.86514096e-01 4.43472324e-01 8.97852876e-02 19 6.04697056e-01 -2.74989156e-01 6.45642137e-01 20 -5.69624776e-01 7.74643502e-01 6.43524107e-01 21 -1.24100524e-01 -1.31034187e-01 -2.20928156e-02 22 1.89678314e-01 3.75998209e-01 4.93585344e-01 23 1.67739463e+00 -1.02952534e+00 6.64522087e-02 24 -1.64335845e+00 1.04558530e+00 3.23679055e-02 25 1.16653617e-01 -1.51669504e+00 -1.57353389e+00 26 -2.03787639e+00 1.34965479e+00 1.45047784e+00 27 6.55729079e-02 2.91993184e-02 5.88066162e-02 28 -3.49391438e-01 1.28446308e+00 1.72907506e+00 29 7.31676229e-01 -1.77162067e+00 1.17315582e+00 30 6.38196144e-02 5.58569199e-02 -1.06100137e-02 31 1.44405551e-02 7.49410295e-03 4.52365145e-02 32 9.95647852e-02 6.65629367e-02 2.54144024e-01 MONOATOMIC STRUCTURE (pbc=True)-- Species = He (Configuration in file "config-T-He.xyz") ----------------------------------------------------------------------------------------------------- Energy = 632.6874998 Forces: 1 -5.62232097e+01 -1.25560375e+02 -2.27291000e+02 2 -1.21297715e+02 -4.42251056e+02 -4.21748974e+02 3 2.54252117e+02 3.90055580e+00 -2.86249315e+01 4 -3.79126587e+01 1.14615338e+02 1.81375477e+02 5 -1.32537859e+01 -4.64293221e+01 3.00816988e+01 6 -3.27260042e+01 -4.35594005e+02 -4.82527522e+02 7 -7.40546453e-01 -1.06056497e+02 -3.08833162e+01 8 1.94690120e+01 -1.66303313e+01 2.09623108e+01 9 8.02489538e+01 1.05184716e+02 -4.03317875e+01 10 -2.51317556e+02 1.37635713e+02 1.33414994e+02 11 1.22864250e+02 4.40946037e+02 4.36385436e+02 12 -6.64533733e+01 -6.55867851e+01 -2.75240025e+01 13 6.70546128e+01 -2.76940718e+02 -1.28087816e+01 14 1.23709648e+02 1.26636814e+02 -7.23733454e-01 15 -1.06050987e+02 4.10491965e+02 4.70336122e+02 16 1.97588078e+02 8.38288928e+01 -3.42933976e+02 17 -1.70648280e+02 -8.54587317e+01 -2.06605831e+00 18 4.80967129e+01 5.52547807e+01 1.13236581e+01 19 7.47093505e+01 -3.04322432e+01 7.95654652e+01 20 1.78034639e+00 1.07179006e+02 9.94200173e+01 21 -1.96619410e+01 -2.39628819e+00 -3.11141640e+00 22 -2.09638944e+01 5.35323303e+01 3.10404248e+01 23 1.82694941e+02 -1.57270469e+02 1.07661872e+01 24 -1.99790267e+02 1.67294668e+02 -3.66550994e+01 25 2.36565800e+01 -1.92784150e+02 -1.97469924e+02 26 -2.49692576e+02 1.50775772e+02 1.94658875e+02 27 6.95554211e+00 2.80545624e+01 -7.46941738e+01 28 -3.64921130e+01 1.64857293e+02 2.18353798e+02 29 9.15536267e+01 -2.21211108e+02 1.46906465e+02 30 2.25047280e+00 1.12948576e+00 -5.51720450e+00 31 -1.23917911e+01 5.23587813e+00 -2.98557711e+00 32 9.87324555e+01 4.80482724e+01 -1.26693451e+02 MONOATOMIC STRUCTURE (pbc=False)-- Species = Xe (Configuration in file "config-F-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 174236.763527 Forces: 1 -2.55888016e+05 -2.29507745e+05 3.74529672e+04 2 2.52623392e+05 2.28283583e+05 -5.18033785e+04 3 3.57347373e+02 -7.00884904e+03 1.25609380e+04 4 -2.74281652e+03 6.80329475e+03 -7.54229570e+02 5 -9.62387138e+03 -8.24785246e+03 -1.64630435e+04 6 2.15306941e+04 -9.31728094e+03 -1.41014467e+04 7 1.33577839e+04 -1.55460412e+03 1.31056512e+04 8 -1.72031179e+04 -1.47836754e+05 1.03124924e+05 9 -4.33678779e+03 4.24576818e+03 -1.25958637e+03 10 1.31635734e+03 1.79087960e+03 -3.85239892e+03 11 -2.96772047e+04 2.58230102e+03 1.56947964e+04 12 -2.69871516e+03 4.23152957e+02 2.13885961e+03 13 -2.88590153e+04 1.06568870e+05 -1.40262940e+05 14 5.01311349e+02 5.11254563e+02 -6.90207030e+02 15 8.90402052e+04 4.47650919e+04 -8.39258534e+04 16 6.59677109e+03 1.32301428e+04 5.28215812e+02 17 1.28164740e+02 -5.89693047e+03 3.69066475e+03 18 -2.90882398e+03 -1.48091321e+03 -8.83392326e+03 19 -2.87451409e+03 -9.26365545e+03 3.59609343e+03 20 -6.19141289e+03 1.49744090e+03 1.89666219e+03 21 1.53687828e+03 -5.27024738e+03 -2.52968740e+03 22 1.46325133e+05 -1.53110008e+05 7.26581568e+03 23 2.84266177e+03 -2.34385898e+03 9.87961975e+02 24 3.59976419e+04 -2.90723535e+04 -4.62208698e+03 25 -1.36214079e+03 5.05508227e+02 -1.24721333e+03 26 -1.24757688e+05 3.42411141e+04 -1.25218255e+05 27 -3.03286920e+04 3.80675100e+04 1.71998489e+04 28 -2.20750839e+02 1.08537658e+03 1.24249906e+03 29 -1.89257706e+05 1.45416589e+05 8.75093780e+04 30 1.96032735e+03 3.37854898e+03 2.68867351e+02 31 8.48064034e+03 5.93869187e+03 2.24873430e+04 32 1.26335964e+05 -2.94240646e+04 1.24812763e+05 MONOATOMIC STRUCTURE (pbc=True)-- Species = Xe (Configuration in file "config-T-Xe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 26971882.5468 Forces: 1 -3.37655730e+07 -2.83440852e+07 7.27834164e+06 2 3.18152128e+07 3.54836753e+07 3.68056123e+06 3 -2.04287876e+04 -4.62311282e+05 1.65494335e+06 4 9.24978551e+05 1.14780564e+06 -4.70930743e+05 5 -3.31459690e+06 -1.26954415e+06 4.41232020e+05 6 2.77943621e+06 -7.65069219e+05 -1.01397864e+06 7 8.88467790e+05 -5.76470578e+05 1.42054645e+06 8 -2.15400590e+06 -1.84786988e+07 1.28925610e+07 9 -7.37650390e+05 6.31358267e+05 2.25029249e+05 10 3.82475634e+05 -3.39281103e+05 -3.07316141e+05 11 -3.70955968e+06 3.22173391e+05 1.96482420e+06 12 8.64814436e+05 -5.42956662e+05 -1.71532591e+06 13 -3.25395975e+06 1.33664243e+07 -1.69434651e+07 14 -8.05333991e+05 -2.74571010e+05 6.77615587e+05 15 1.10205785e+07 5.60637039e+06 -1.05105426e+07 16 9.36733389e+05 1.31352173e+06 1.30728921e+05 17 3.49093545e+05 2.04793494e+05 1.11635070e+06 18 -3.61171434e+05 -1.84244273e+05 -1.10925524e+06 19 8.21669156e+05 -8.47279823e+06 -1.16342077e+07 20 -4.92691917e+05 2.29845493e+05 -1.17949630e+05 21 2.38649705e+05 -5.53374096e+05 -3.36428932e+05 22 1.71724995e+07 -1.93840802e+07 1.21417902e+06 23 2.21147677e+06 -4.18402145e+05 -2.64122919e+06 24 4.42964149e+06 -3.58641231e+06 -1.15689180e+06 25 3.66525670e+06 3.45204397e+04 -1.35974038e+06 26 -1.56233016e+07 4.13728771e+06 -1.56619986e+07 27 -3.74314614e+06 5.18087701e+06 1.05599737e+06 28 8.46276169e+05 2.20135330e+05 -7.25057525e+05 29 -2.36976619e+07 1.81725327e+07 1.09291298e+07 30 -1.88094828e+06 9.89562435e+05 1.13125902e+06 31 -1.52704137e+06 3.43614612e+05 4.37161821e+06 32 1.57398107e+07 -3.73219899e+06 1.55194004e+07 MIXED STRUCTURE (pbc=False)-- Species = Ar C H He Xe (Configuration in file "config-F-ArCHHeXe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 2239.22449375 Forces: 1 -4.16537445e+02 -3.29513704e+02 -6.34754004e+02 2 1.02899844e+02 1.62773784e+02 1.40183506e+01 3 2.16575430e+02 -1.08304444e+03 -1.61357678e+02 4 -9.96450441e+02 1.23957081e+02 -4.67082049e+02 5 -7.80544684e+01 -3.92039724e+01 -2.75552239e+02 6 8.82520850e+00 -7.52182510e+00 -2.73385342e+01 7 2.88937726e+02 1.04180883e+01 8.21763476e+01 8 -1.89714258e-01 -5.30433823e+01 -1.55347037e+00 9 -5.39236652e+00 -6.85913407e+00 -2.41364163e+01 10 2.16427536e+01 1.35249012e+01 -5.82465822e+01 11 4.30760189e+02 3.43592361e+03 -3.65604248e+03 12 -1.95247653e+02 3.44678542e+02 -1.03927663e+02 13 -2.05515207e+01 7.94371814e+00 -5.10550548e+01 14 3.53323907e+01 3.37639385e+02 -3.77300821e+02 15 3.63718517e+02 -5.87588013e+02 -1.22510942e+02 16 -1.51294131e+02 1.78791104e+02 3.79403039e+01 17 -3.11947751e+01 -2.36800809e+01 4.38457952e+01 18 6.44171993e+01 -2.93273485e+03 4.32745035e+03 19 -1.80438669e+02 -1.85696447e+02 -2.83397502e+01 20 -1.44485543e+02 -3.51605787e+01 1.19367080e+02 21 7.08071589e+01 -1.17581600e+02 7.84318175e+01 22 7.59558414e+00 -2.46687495e+01 2.72270767e+01 23 4.77698419e+01 -9.20148187e+00 7.94384995e+01 24 1.82099113e+02 1.83348324e+02 3.99845557e+01 25 -6.26752713e+01 -1.07005365e+02 1.21398942e+02 26 -1.23523788e+02 3.44304250e+02 -2.63321585e+02 27 -2.96258309e+02 -1.53233530e+02 6.73096731e+02 28 -2.57240686e+00 2.01978112e+00 4.90932135e-01 29 6.84451847e+02 1.77010931e+02 1.30973541e+02 30 4.12530767e+01 3.00148037e+02 3.19087262e+02 31 1.47161921e+01 -1.08137436e+01 6.29497374e+00 32 1.23064430e+02 8.40693609e+01 1.51296705e+02 MIXED STRUCTURE (pbc=True)-- Species = Ar C H He Xe (Configuration in file "config-T-ArCHHeXe.xyz") ----------------------------------------------------------------------------------------------------- Energy = 552046.217616 Forces: 1 -3.34558140e+05 5.95908057e+05 -5.09031224e+04 2 1.28569780e+04 2.03465442e+04 1.77403977e+03 3 9.27371794e+04 -3.77059409e+04 -7.29674648e+03 4 -1.04362745e+05 7.87158593e+03 -5.64555575e+04 5 -1.80798812e+05 1.55737374e+05 2.29908068e+05 6 1.03171258e+03 -8.90957223e+02 -3.41525386e+03 7 2.44548460e+04 9.06923662e+03 2.38843121e+04 8 -2.37259731e+01 -6.63006502e+03 -1.94401289e+02 9 2.99132439e+03 -1.76168341e+03 -6.27096093e+03 10 3.15204348e+05 -5.19736037e+05 -1.29566738e+05 11 5.40207634e+04 4.29438792e+05 -4.56982464e+05 12 -2.52966095e+04 -1.15390194e+05 7.10481280e+04 13 -2.42834447e+03 7.94185825e+02 -6.03744470e+03 14 2.15841750e+05 -1.91354903e+05 3.27075517e+04 15 -5.33743208e+04 -9.94031383e+04 -4.06696159e+04 16 -1.75155869e+04 1.45467472e+04 4.99994558e+03 17 -4.80300259e+03 -8.07912198e+01 8.60413955e+03 18 8.18069162e+03 -3.66444930e+05 5.40942927e+05 19 -3.64923530e+04 -1.88368051e+04 -2.18301182e+04 20 -1.81360907e+04 -2.85770787e+03 1.28796877e+04 21 9.37166887e+03 -8.17657575e+03 1.03329270e+04 22 5.09760136e+02 -2.96435032e+03 3.30991124e+03 23 5.96038493e+04 5.13983193e+04 -7.37671819e+04 24 7.30130412e+03 1.22120646e+05 -1.22538196e+05 25 2.39656882e+04 -1.37038617e+04 4.30800317e+04 26 -1.59976382e+04 4.01160761e+04 -3.07519293e+04 27 -3.71028656e+04 -1.91698763e+04 8.38036019e+04 28 1.31888380e+02 -4.83200420e+02 -1.39423268e+03 29 8.55437498e+04 2.20902918e+04 1.63673327e+04 30 3.44327835e+03 3.63385607e+04 4.18294767e+04 31 9.47774810e+02 -6.99758504e+03 -4.20953381e+03 32 -8.72483212e+04 -9.31878135e+04 -1.13188583e+05 ================================================================================ VALGRIND OUTPUT ================================================================================ ==27948== Memcheck, a memory error detector ==27948== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==27948== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==27948== Command: python runner2.py model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 ==27948== ==27948== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27948== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27948== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27948== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==27948== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==27948== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==27948== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x23039A1D: pakpls_ (pairlist.f:1260) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x23039A62: pakpls_ (pairlist.f:1260) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x23039A7C: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x23039AF7: pakpls_ (pairlist.f:1260) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C324A3: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C3277C: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C32545: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C327AC: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C326FB: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C3272E: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Use of uninitialised value of size 8 ==27948== at 0x23039DB5: pakpls_ (pairlist.f:1317) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Use of uninitialised value of size 8 ==27948== at 0x23039A75: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C324BD: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C3251E: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C3252F: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x4C32678: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Use of uninitialised value of size 8 ==27948== at 0x4C32723: memcpy@@GLIBC_2.14 (in /usr/lib/valgrind/vgpreload_memcheck-amd64-linux.so) ==27948== by 0x23039BDA: pakpls_ (pairlist.f:1263) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A102: pakpls_ (pairlist.f:1378) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A16E: pakpls_ (pairlist.f:1396) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A1A7: pakpls_ (pairlist.f:1396) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A2B4: pakpls_ (pairlist.f:1425) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A3A1: pakpls_ (pairlist.f:1425) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Use of uninitialised value of size 8 ==27948== at 0x2303A2E3: pakpls_ (pairlist.f:1426) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A309: pakpls_ (pairlist.f:1430) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Use of uninitialised value of size 8 ==27948== at 0x2303A330: pakpls_ (pairlist.f:1431) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A356: pakpls_ (pairlist.f:1435) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Use of uninitialised value of size 8 ==27948== at 0x2303A378: pakpls_ (pairlist.f:1437) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A38D: pakpls_ (pairlist.f:1435) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Conditional jump or move depends on uninitialised value(s) ==27948== at 0x2303A396: pakpls_ (pairlist.f:1430) ==27948== by 0x2302ADE5: compute_energy_forces (model_ArCHHeXe_BOP_AIREBO.F03:458) ==27948== by 0x1FA56855: KIM_API_model::model_compute() (KIM_API.cpp:2573) ==27948== by 0x1F82824B: void pybind11::cpp_function::initialize(pybind11_init_kimapi(pybind11::module&)::{lambda(void*)#8}&&, int (*)(void*), pybind11::name const&, pybind11::scope const&, pybind11::sibling const&, pybind11::arg const&)::{lambda(pybind11::detail::function_call&)#3}::_FUN(pybind11::detail::function_call) (kim_api_bind.cpp:103) ==27948== by 0x1F8359F2: pybind11::cpp_function::dispatcher(_object*, _object*, _object*) (pybind11.h:620) ==27948== by 0x4C45F9: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== by 0x4C2704: PyEval_EvalCodeEx (in /usr/bin/python2.7) ==27948== by 0x4CA087: PyEval_EvalFrameEx (in /usr/bin/python2.7) ==27948== ==27948== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==27948== ==27948== HEAP SUMMARY: ==27948== in use at exit: 4,042,895 bytes in 5,780 blocks ==27948== total heap usage: 266,469 allocs, 260,689 frees, 99,979,632 bytes allocated ==27948== ==27948== LEAK SUMMARY: ==27948== definitely lost: 0 bytes in 0 blocks ==27948== indirectly lost: 0 bytes in 0 blocks ==27948== possibly lost: 162,822 bytes in 96 blocks ==27948== still reachable: 3,880,073 bytes in 5,684 blocks ==27948== suppressed: 0 bytes in 0 blocks ==27948== Rerun with --leak-check=full to see details of leaked memory ==27948== ==27948== For counts of detected and suppressed errors, rerun with: -v ==27948== Use --track-origins=yes to see where uninitialised values come from ==27948== ERROR SUMMARY: 4140 errors from 29 contexts (suppressed: 2461 from 156) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.