!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 Supported species : Al Ni 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 = -27.7618627356 Forces: 1 -1.95102487e+00 -2.10367647e+00 -2.58474976e+00 2 -9.11778383e-01 1.82615386e+00 -4.42878345e+00 3 1.04169301e+00 -3.85492439e+00 2.39685181e-01 4 -3.60410342e+00 1.62802846e+00 1.10020848e+00 5 1.72868327e+00 -4.65210118e+00 -1.70390205e+00 6 2.13735709e+00 1.19157737e+00 -2.86000886e+00 7 2.26438453e+00 -5.69590831e+00 -3.64019379e+00 8 -2.58157310e+00 -1.48317737e+00 -1.22253972e-01 9 -4.21016656e+00 -1.94649374e+00 -5.46388592e+00 10 -2.26193551e-01 6.80741456e+00 -5.76808675e+00 11 -3.06451689e+00 -5.34254013e+00 3.00956686e+00 12 -4.85335732e+00 3.99260655e+00 1.42215533e+00 13 4.35882561e+00 -2.36008189e+00 -7.88017431e+00 14 1.50620761e+00 1.36040043e+00 -1.61009894e+00 15 6.52350307e+00 -8.02392554e-01 -3.02882122e+00 16 1.97884734e+00 7.83158232e+00 3.54283409e+00 17 -4.87295736e+00 -2.79864220e+00 -1.16118703e+00 18 1.44411707e+00 3.10726798e+00 -1.65853608e+00 19 1.22118948e+00 -4.86536222e+00 3.53999906e+00 20 -3.06528727e+00 2.45759269e+00 3.08063359e+00 21 -2.16638544e+00 -4.59034538e+00 8.74776532e-01 22 6.04507775e+00 3.21536955e+00 2.88000540e+00 23 1.83071101e+00 -8.43758953e-01 2.77002764e+00 24 8.60009515e-01 1.72533812e+00 3.48156076e+00 25 -4.57703947e+00 -3.11642235e+00 -1.15142738e+00 26 1.43727909e+00 6.22311407e+00 -2.22180230e+00 27 1.75383400e+00 -5.59125174e+00 4.96582029e+00 28 -5.80198380e+00 4.12926312e+00 2.99282677e+00 29 -2.95782803e+00 -2.40906239e+00 2.65386194e+00 30 3.44719765e+00 5.43477851e+00 4.22421370e-01 31 3.79912688e+00 -2.53667874e+00 4.45851644e+00 32 1.46615150e+00 4.06233246e+00 3.84901209e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 107.224380605 Forces: 1 2.94896641e+00 -1.88875370e+00 1.28265055e+00 2 -3.17634186e+00 2.16461424e+00 2.65646308e+00 3 -1.46726558e-01 1.86789490e+00 5.60616089e-01 4 2.54146576e+00 2.84181487e+00 -4.66264470e-01 5 3.13396462e+00 -1.04876424e+00 5.45471989e-01 6 -3.30661269e+00 4.92807528e+00 7.44512952e-01 7 -2.46026660e+00 -4.08217206e+00 -3.51605725e+00 8 -2.44864368e+00 -1.77896358e+00 -2.89519572e-01 9 -4.27887007e+00 -4.01792605e+00 1.06823645e+00 10 -8.95340333e-01 2.95320366e+00 -1.98688950e+00 11 -3.51301586e+00 -4.94543373e+00 2.57455508e+00 12 -7.65734482e-01 9.25074945e-01 1.37741081e+00 13 5.05866835e+00 -2.71850965e+00 -3.94134808e+00 14 -2.40554198e+00 -1.05400118e-02 -1.25454071e+00 15 3.02917861e+00 -2.49954672e-01 -2.86354776e+00 16 2.59856635e+00 3.92262572e+00 3.68558519e+00 17 1.06572791e+00 -2.41886131e+00 -8.78840044e-01 18 1.41014098e+00 2.75298273e+00 -1.36571177e+00 19 5.29023459e-01 -3.85746888e-01 9.23216318e-01 20 2.50241290e+00 4.95983144e+00 -1.16153861e+00 21 -2.01244038e+00 -9.45059627e-01 1.77316585e+00 22 1.49965429e-01 4.80226217e+00 3.43443470e+00 23 -4.48652104e+00 -4.03049786e+00 -6.28231982e-01 24 3.71750194e+00 2.30912720e+00 -3.98906217e+00 25 -2.59514316e-01 -3.47402338e+00 -8.36160464e-01 26 1.95689779e+00 7.13337213e-01 -2.05532439e+00 27 2.47160792e+00 -5.55741682e+00 -1.58956505e+00 28 -4.87508119e+00 3.21760406e+00 -2.45176532e-01 29 -2.40802758e+00 -2.11503165e+00 2.83977514e+00 30 2.77634794e-01 1.91314965e+00 8.98772703e-01 31 1.26700119e+00 -2.54468516e+00 2.45588867e+00 32 2.77995422e+00 1.94074232e+00 2.47022791e-01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -68.6284371536 Forces: 1 -6.20818653e-01 -1.41322743e+00 -1.18043647e+00 2 -1.12248378e+00 -2.57576566e+00 -5.81171928e+00 3 1.20179735e+00 -7.88249196e+00 -4.75147385e+00 4 -6.73597625e+00 3.45649413e+00 -2.61606070e+00 5 -2.91175092e+00 -2.55022415e+00 -4.17309038e+00 6 4.03298017e+00 -7.10216692e-01 -3.89513750e+00 7 4.50842794e+00 -1.64852008e+00 9.46324009e-01 8 4.30655194e+00 -2.36953334e+00 5.08920829e-01 9 -2.27157642e+00 1.97977322e+00 -9.89370763e-01 10 -1.81501649e+00 1.05112066e+00 -1.31850488e+00 11 -6.34243149e+00 3.95461900e+00 1.07746422e+00 12 -1.92771746e+00 1.30604193e+00 -2.40445376e+00 13 3.61868701e-01 1.34642216e+00 -7.98790648e+00 14 1.62678695e+00 1.34250038e+00 -2.25334037e+00 15 6.55196157e+00 1.11916285e+00 3.71416508e+00 16 1.28063341e-01 5.39327357e+00 -7.52778345e-01 17 -5.19185690e+00 -6.17361157e+00 1.41423051e+00 18 3.00530642e+00 3.37980515e+00 5.02795010e+00 19 3.12394244e+00 -3.28255710e+00 3.49387213e+00 20 -4.39283241e+00 1.61175621e+00 3.39758760e+00 21 -7.85898624e-01 -4.42691189e+00 3.08437166e+00 22 4.76690043e+00 2.03231863e+00 -3.30406715e+00 23 2.25799788e+00 -4.43533455e+00 2.63983828e+00 24 -4.11088560e+00 2.79634119e+00 2.98904943e+00 25 -2.34943153e+00 3.96712507e-01 -8.34050339e-01 26 -1.52105353e+00 2.47322381e+00 3.81521714e+00 27 3.62429236e+00 -2.43990687e+00 1.58999037e+00 28 -1.58004068e+00 2.86729937e+00 1.89100892e-01 29 1.65608417e+00 2.02135276e+00 6.58640654e+00 30 3.37428000e+00 1.88960629e+00 -2.04649165e+00 31 3.02767749e+00 -1.86207064e+00 1.06487352e+00 32 -3.87514840e+00 1.35254812e+00 2.77951962e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -49.5755346248 Forces: 1 2.83905960e+00 -4.17589178e+00 4.21716017e+00 2 -1.71136403e+00 -3.13329495e+00 -3.10410506e+00 3 -1.65854703e-01 -2.53829438e+00 -7.11787302e+00 4 -2.20264450e+00 4.07081414e+00 -1.52950973e+00 5 -6.25939089e+00 -4.29231810e-02 2.26284442e+00 6 6.41048153e-01 -5.64190456e-01 3.08044945e+00 7 1.65322439e+00 -5.22232140e-01 1.94608073e+00 8 4.11794216e+00 -2.47814493e+00 8.50899610e-01 9 1.92496494e+00 2.72987135e+00 4.31611396e+00 10 -1.64021055e+00 2.19163301e+00 3.76857515e+00 11 -6.49614623e+00 4.33614530e+00 1.29916726e+00 12 -1.11246940e+00 -1.11820346e+00 -3.42275434e+00 13 -7.37872843e-02 2.50180011e+00 -4.09562860e+00 14 3.98373945e+00 -3.51524921e+00 3.04772712e+00 15 3.87262470e+00 1.90737991e+00 4.51908316e+00 16 -8.24441979e-02 3.25970582e-01 -2.32547583e+00 17 -4.39774774e+00 -4.82135799e+00 2.94463798e+00 18 2.80869483e+00 3.65815363e+00 4.83996498e+00 19 4.24589500e+00 -1.75799640e+00 3.75512037e-01 20 2.91255812e+00 2.05426595e+00 -1.68745040e+00 21 4.32548646e-02 3.80280994e+00 3.40969927e+00 22 -1.74370627e+00 2.15394721e+00 -3.66357793e+00 23 1.63873935e+00 -3.84618111e+00 -3.95433809e+00 24 -6.03092997e+00 3.27340622e+00 -4.15494169e+00 25 5.52371508e-01 1.61764532e+00 -2.25386715e+00 26 -3.04202802e+00 -4.61259238e+00 6.24615316e+00 27 4.40283659e+00 -2.76076563e+00 -5.07318112e+00 28 -3.87134439e-01 5.05663420e+00 -3.39232277e+00 29 1.53418131e+00 2.26862968e+00 6.39538042e+00 30 5.51599746e+00 -2.73948281e+00 -6.40854503e-01 31 -2.38670182e+00 -6.53100208e-01 -4.02295041e+00 32 -4.95457237e+00 -2.66920554e+00 -3.08061822e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Ni (Configuration in file "config-F-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = -20.4310836233 Forces: 1 -3.46184899e+00 -4.41982051e+00 -3.38549025e+00 2 1.42976619e+01 1.29645562e+00 -1.41325851e+01 3 -1.81662683e+00 -6.91473144e+00 4.24952898e-01 4 -2.03745051e+01 -4.82800221e+00 1.23030905e+01 5 -9.10598845e+00 -8.75102700e+00 -3.55568797e+00 6 1.14779729e+01 9.98872729e+00 -7.76457981e+00 7 1.01607862e+01 -2.07948308e+01 -1.12027131e+01 8 2.35091738e+01 -2.08657361e+00 -1.42269098e+01 9 -3.80717370e+00 -2.47863479e+00 -1.36208165e+01 10 1.41410745e+00 4.00105216e+00 -9.29071412e-01 11 1.91105931e+00 5.03325052e+00 6.37868500e-02 12 -1.30436031e+01 2.78051801e+01 -2.41324616e+01 13 -3.89378597e+00 2.68634347e+00 -9.88621398e+00 14 2.15699412e+00 2.86493707e+00 -3.28320616e+00 15 1.01821943e+01 -5.85034170e+00 3.84062931e+00 16 -1.52009495e+01 5.70800262e+00 -5.99465567e+00 17 -2.58251910e+00 -3.17664380e+00 -2.70395096e+00 18 -2.08678858e+01 -4.34004218e+00 1.25097670e+01 19 -1.67579725e+00 -5.73832341e+00 4.21643266e+00 20 -1.55067110e+01 -8.92991518e+00 5.32449242e+00 21 -1.40251131e+00 -9.59018823e+00 3.62824636e+00 22 3.66210332e+00 1.60339391e+01 1.44830822e+01 23 8.00906077e-01 -6.34115720e-01 1.80612085e+00 24 1.10680376e+01 -3.81459023e+00 6.88976999e+00 25 -1.04330945e+01 -1.99875556e+01 1.96590612e+01 26 1.33725947e+01 6.37074928e+00 7.01001362e+00 27 -3.55471213e+00 1.49974880e+01 9.26144516e+00 28 -2.06917628e+00 3.49959089e+00 3.88951245e+00 29 8.89171712e+00 3.84971547e+00 -5.72095918e+00 30 1.13392125e+01 4.36910767e+00 8.35257524e+00 31 2.85123765e+00 -9.99877356e-01 2.68887095e+00 32 1.70113003e+00 4.83067448e+00 4.18745188e+00 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48.7602752806 Forces: 1 1.25165075e+01 -7.07550863e+00 9.77118699e+00 2 1.40216974e+01 6.46726890e-01 -1.08302972e+01 3 -2.49565069e+00 -6.04521010e-01 2.65258084e+00 4 -1.05647690e+01 -1.96237737e+00 1.02150106e+01 5 -1.69525687e+00 -2.68839978e+00 4.61952389e+00 6 5.73873618e+00 1.62104651e+01 -1.89697223e+00 7 4.07749515e+00 -1.98413584e+01 -1.25653626e+01 8 2.33288120e+01 -2.30757020e+00 -1.46920638e+01 9 3.52494331e+00 -5.38735341e+00 -1.17487420e+01 10 -3.22759556e+00 -5.24222898e+00 -5.02552228e-01 11 1.53262922e+00 5.25263375e+00 -5.75940195e-01 12 -7.74065804e+00 2.80097274e+01 -2.39436051e+01 13 -3.67909817e+00 2.97348174e+00 -7.92769241e+00 14 -5.58485002e+00 5.13620167e+00 -3.71555986e+00 15 -8.87419608e-01 -6.29630054e+00 -8.67024413e-01 16 -1.43179152e+01 -1.05838083e+00 -8.89356462e+00 17 6.80613763e+00 5.63678207e+00 -9.51382346e+00 18 -2.12151766e+01 -4.48251189e+00 1.25912529e+01 19 -7.52341901e+00 -1.82026723e+00 -2.83138886e+00 20 -1.19370940e+01 -8.77545580e+00 1.14817032e+00 21 -3.23098092e+00 -2.63181084e+00 6.89009857e+00 22 1.41782338e+00 1.60417255e+01 1.54611699e+01 23 -1.60723608e+01 -5.10335198e+00 -1.18335980e+01 24 1.04175382e+01 -3.41889981e+00 3.90599910e+00 25 6.48284921e+00 -2.49456768e+01 1.92486483e+01 26 1.27843282e+01 3.96696315e+00 7.70236887e+00 27 -2.75831679e+00 1.49302366e+01 7.58409924e+00 28 1.42671281e+01 2.29509897e+00 1.19698056e+01 29 8.43824214e+00 4.42790302e+00 -5.19014181e+00 30 -4.51715701e+00 6.43251140e+00 4.72833625e+00 31 -1.23279040e+01 -7.26424799e+00 8.26989023e+00 32 4.42075475e+00 -1.05423580e+00 7.70187143e-01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==21670== Memcheck, a memory error detector ==21670== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==21670== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==21670== Command: python runner2.py EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 ==21670== ==21670== ==21670== HEAP SUMMARY: ==21670== in use at exit: 4,107,763 bytes in 5,849 blocks ==21670== total heap usage: 70,525 allocs, 64,676 frees, 92,517,851 bytes allocated ==21670== ==21670== LEAK SUMMARY: ==21670== definitely lost: 0 bytes in 0 blocks ==21670== indirectly lost: 0 bytes in 0 blocks ==21670== possibly lost: 172,751 bytes in 105 blocks ==21670== still reachable: 3,935,012 bytes in 5,744 blocks ==21670== suppressed: 0 bytes in 0 blocks ==21670== Rerun with --leak-check=full to see details of leaked memory ==21670== ==21670== For counts of detected and suppressed errors, rerun with: -v ==21670== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2407 from 125) ================================================================================ 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.