Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:00:32) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 Supported species : Au Cd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Au (Configuration in file "config-F-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 611.711004504 Forces: 1 -4.66224311e+01 -3.93706910e+01 -5.66577913e+01 2 -8.72072040e+00 4.75046371e+01 -7.74735104e+01 3 7.62493779e-01 -7.43111546e+01 4.15650475e+01 4 -6.22596909e+01 3.56414476e+01 1.23847894e+01 5 7.71155172e+01 -7.09446731e+01 -5.63967283e+01 6 1.91242489e+01 -1.35963043e+01 -2.89016319e+01 7 4.44822750e+01 -1.48134338e+02 -1.26770093e+02 8 -3.26028270e+01 2.72208173e+01 -1.90762099e+01 9 -6.77205419e+01 -3.20862134e+01 -9.64991788e+01 10 -2.45571167e+01 1.03823860e+02 -7.14206647e+01 11 1.14103042e+01 -2.54151713e+01 3.93616290e+01 12 -4.17131699e+01 5.08204395e+01 2.22308066e+01 13 3.67154762e+01 -5.02006663e+01 -8.33655452e+01 14 2.24886997e+01 2.20584094e+01 -1.30739436e+01 15 7.53885858e+01 1.40744408e+01 5.28831841e+00 16 6.20238080e+01 9.37187039e+01 -7.21240552e+00 17 -6.23053170e+01 -3.45160811e+01 1.75471111e+01 18 -3.15381839e+00 2.79720631e+01 3.80754706e+01 19 5.54959698e+00 -3.99056465e+01 3.62651939e+01 20 -2.55095438e+01 1.55981567e+01 1.79838800e+01 21 -3.33869899e+01 -6.18113990e+01 2.55230508e+01 22 9.00232628e+01 9.95465947e+01 9.87476274e+01 23 3.00877121e+01 -2.03482752e+01 2.39037807e+01 24 -1.50332218e+01 1.90749811e+01 3.27451827e+01 25 -6.84020912e+01 -1.86861291e+01 3.10651514e+01 26 -5.51698349e+01 9.34884050e+01 2.96234044e+01 27 2.37488260e+01 -6.34688415e+01 3.65878299e+01 28 -5.15378867e+01 4.96628450e+01 1.23094462e+01 29 2.96390411e+00 -7.86619893e+01 2.64431922e+01 30 4.21086380e+01 5.04975680e+01 -1.32800600e+01 31 4.41361544e+01 -3.05649094e+01 4.65345095e+01 32 1.05656985e+01 5.13191131e+01 5.59423407e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 885.061829693 Forces: 1 1.76868939e+01 -5.09341898e+01 9.86374364e+00 2 -2.26862631e+01 4.82999444e+01 -4.21062963e+01 3 -6.73465324e+00 -2.09826337e+01 4.22213038e+01 4 2.64196117e+00 4.01226851e+01 -1.61448066e+00 5 1.27589391e+02 6.52369552e+01 -2.14282544e+01 6 -3.73492997e+01 3.59442009e+01 3.97973104e+01 7 2.65484158e-01 -1.34711757e+02 -1.32629603e+02 8 -3.13949771e+01 2.54224901e+01 -1.98112382e+01 9 -8.92734982e+01 -5.15609305e+01 4.04673142e+01 10 -1.01870587e+02 -1.90951523e+01 -1.60964293e+01 11 9.93140321e+00 -2.43544779e+01 3.92699970e+01 12 1.76886826e+01 1.19935378e+01 6.62923033e+01 13 4.28801330e+01 -7.00143427e+01 -2.16826601e+01 14 -5.94039423e+01 6.15537437e-01 -3.40967381e+01 15 4.91675496e+01 1.40065520e+01 4.80102160e+00 16 7.01076299e+01 5.39259123e+01 1.44562401e+00 17 2.75362099e+01 -5.78070576e+01 2.41597518e+01 18 -3.70614832e+00 2.67749767e+01 3.94384947e+01 19 7.62344768e+00 4.29014793e+00 1.49323330e+01 20 7.72369197e+01 8.46496156e+01 -4.51988223e+01 21 -2.98947261e+01 -1.73464714e+01 2.80097137e+01 22 -2.57360246e-01 1.39929234e+02 1.10763546e+02 23 -5.91542626e+01 -6.31875027e+01 -1.76321641e+01 24 -1.65665914e+01 1.88444888e+01 -2.98199223e+01 25 -5.35347874e+01 -1.84078942e+01 3.06460007e+01 26 -5.57639846e+01 4.58713191e+01 2.72891743e+01 27 5.63044168e+01 -8.68347467e+01 -7.71257107e+01 28 -3.73905696e+01 4.42607409e+01 -3.11398832e+01 29 4.34977053e+00 -7.89776968e+01 2.75334032e+01 30 1.36792374e+01 9.97738212e+00 -2.48786094e+01 31 3.30068348e+01 -1.88777977e+01 1.60476192e+01 32 4.72856859e+01 4.29269300e+01 -4.77178428e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 276.574671307 Forces: 1 -2.37927597e+01 -1.57425149e+01 -2.53097898e+01 2 2.88832142e+00 -3.80027532e+00 -1.61000790e+01 3 2.58100639e+01 -1.34100129e+01 1.10718302e+01 4 -1.58330033e+01 2.16543602e+01 1.00997538e+01 5 -1.22760080e+00 -9.98273092e+00 -5.91156425e+00 6 9.43851478e+00 4.91364021e+00 -9.03764255e+00 7 5.88175819e+00 -9.60743841e+00 -6.62033324e+00 8 3.34413974e+01 -2.48891105e+01 -3.39878341e+01 9 -2.68494012e+01 -4.46781518e+01 -6.04643080e+01 10 4.33015506e+01 3.28068485e+01 -2.32183305e+01 11 -2.67659743e+01 2.42168533e+01 -2.40396591e+01 12 -4.31753873e+01 3.03511161e+01 6.20030027e+01 13 8.30421572e+00 -3.16676578e+00 -1.36317077e+01 14 1.45411841e+01 3.12889811e+00 -1.21197290e+01 15 1.64266780e+01 9.30713630e+00 -7.85227501e+00 16 -7.73513796e+00 9.04673027e+00 9.74248583e+00 17 -8.61604567e+00 -1.17473609e+01 8.65131733e+00 18 -2.88869191e+01 -3.13008118e+01 1.09259739e+01 19 -2.86213669e+01 -1.93579331e+01 2.21986839e+01 20 -9.97481064e+00 -1.77866908e+00 9.26047418e+00 21 -1.53314344e+00 -2.79059407e+01 -2.59740387e+01 22 1.52049647e+01 2.27019468e+01 -1.37990466e+01 23 2.65147997e+01 -2.12913260e+01 3.96245357e+01 24 1.24361206e+01 3.26385688e+00 2.96355248e+01 25 -2.42395849e+01 -8.88905130e+00 -5.50233899e+00 26 1.04583187e+01 2.67003593e+01 1.16186651e+01 27 -5.42768308e+00 9.35880345e+00 2.40566664e+01 28 -4.57736312e+00 9.54698263e+00 1.10865149e+01 29 8.96992681e+00 1.71235637e+01 -6.56353939e-01 30 1.67367451e+01 4.95315702e+01 -4.67450984e+01 31 7.27956637e+01 -7.46178772e+01 1.21807920e+01 32 -6.58940421e+01 4.85133046e+01 5.88139080e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 444.244563031 Forces: 1 1.01032445e+01 3.47736712e+01 -4.33514242e+01 2 2.62232565e+00 -5.30034299e+00 -3.10980433e+00 3 3.17436834e+01 4.53380435e+01 2.46500954e+01 4 2.00174679e+01 3.20820165e+01 1.47294372e+00 5 -4.71735258e+00 3.99946596e+00 -2.08524899e+00 6 7.25040329e+00 1.31569471e+01 1.38076393e+01 7 -5.21365409e+01 -3.91521739e+00 5.51736371e-01 8 3.38141165e+01 -2.51394128e+01 -3.43572736e+01 9 -1.13817507e+01 -7.93912211e+01 -2.84066408e+01 10 5.55507080e+01 -1.19335312e+01 -4.36460807e+01 11 -2.69709129e+01 2.43962154e+01 -2.42527375e+01 12 -2.59904154e+01 -5.79388812e+00 7.93649298e+01 13 -9.89740229e-01 -1.07561972e+01 1.66398094e+01 14 -3.39104946e+01 -6.73255158e+00 -1.03260691e+01 15 -8.98291218e+00 8.83140049e+00 -1.13155509e+01 16 -6.83295614e+00 -6.84090105e+00 1.49854995e+01 17 2.31724037e+01 -5.69653459e+00 2.00874095e+01 18 -2.90528008e+01 -3.16769416e+01 1.13055134e+01 19 -3.02473718e+01 -1.59563480e+01 1.77847792e+01 20 3.86913310e+01 1.43262063e+01 2.22818125e+01 21 -3.10860343e+01 1.58758842e+01 -2.60235646e+01 22 -1.99767985e+01 2.68110293e+01 -2.95266412e+01 23 1.00221028e+00 -2.96458107e+01 3.74577025e+01 24 5.42399032e+00 1.37785289e+00 8.98964235e+00 25 6.02361255e+00 -6.50428388e+00 -6.00271572e+00 26 1.85674786e+01 2.19122410e-01 2.26804304e+01 27 -8.86287563e+00 1.00910306e+01 9.94150771e+00 28 1.66083520e+01 2.84518575e+01 -3.08165334e+01 29 9.21681311e+00 1.70900193e+01 -1.10480323e+00 30 2.66795783e+01 2.65114596e+00 -5.44604304e+01 31 4.79970453e+01 -7.91207600e+01 1.07395881e+01 32 -6.33458077e+01 4.49320338e+01 3.60444793e+01 MIXED STRUCTURE (pbc=False)-- Species = Au Cd (Configuration in file "config-F-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 625.595679705 Forces: 1 -6.43135534e+01 -5.34909378e+01 -1.19618189e+02 2 -4.92395008e+01 5.31146395e+01 -1.03817649e+02 3 5.18868787e+01 -9.14113238e+01 5.96844160e+01 4 -4.92809075e+01 1.03829297e+02 3.41500792e+01 5 5.22450620e+01 -9.33539633e+01 -4.18261594e+01 6 9.30232527e+01 -4.25383813e+01 -6.61463664e+01 7 4.14294841e+01 -4.08345873e+01 -1.63687901e+01 8 2.27689092e+01 -8.13081813e+01 9.55673315e+01 9 -2.01479644e+01 -9.45551215e+00 -1.53969257e+01 10 -1.97805517e+01 1.56644141e+01 -4.20016073e+01 11 -2.80799192e+01 5.01989090e+01 4.62921808e+00 12 -2.17587559e+01 3.66994664e+01 -1.55204680e+01 13 -3.41759289e+01 9.97919132e+01 -9.13573203e+01 14 5.89689032e+00 5.19452022e+00 -6.15158027e+00 15 9.46622821e+01 3.90345117e+01 -3.09863370e+01 16 2.31333736e+01 2.26755027e+01 -8.20214727e+00 17 -6.28279889e+01 -8.45717560e+01 2.69106388e+01 18 6.36296994e+01 5.95053357e+01 -4.41365125e+01 19 9.79466511e+00 -7.66531543e+01 6.75744415e+01 20 -5.71476001e+01 3.64413925e+01 3.89191896e+01 21 -1.30869328e+02 -1.22366507e+02 -5.05352421e+01 22 1.22927200e+02 7.73609617e+01 -4.15978812e+01 23 8.87782223e+01 -7.14970761e+01 8.97691635e+01 24 -5.04088124e+01 7.50538411e+00 7.17396137e+01 25 -5.16259637e+01 -1.43994275e+01 2.55048856e+01 26 1.65532795e+00 2.60664534e+01 1.53881985e+01 27 2.00098064e+01 -5.54157819e+01 2.34085110e+01 28 -4.43447519e+01 5.65516288e+01 1.32859687e+01 29 -9.17389561e+01 5.53549143e+01 5.59836729e+01 30 3.54830708e+01 3.50250305e+01 1.92294113e+01 31 2.51983398e+01 3.65338444e+01 3.85273827e+01 32 2.32180180e+01 2.07484705e+01 1.33910533e+01 MIXED STRUCTURE (pbc=True)-- Species = Au Cd (Configuration in file "config-T-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 882.990343745 Forces: 1 -7.02840904e+01 -4.52002073e+01 -8.34123436e+01 2 -3.69495006e+01 1.01806731e+02 -3.64349250e+01 3 3.90510538e+01 -3.09712087e+01 4.61762831e+01 4 1.45045917e+01 1.15077561e+02 3.52120867e+01 5 6.43359385e+01 -2.99206265e+01 -6.32007542e+01 6 5.79285352e+01 -6.04378720e+01 -2.96070580e+01 7 -4.30206908e+01 -1.28028746e+01 -4.82081699e+01 8 2.36469616e+01 -8.19560838e+01 9.57196571e+01 9 4.57500662e+01 -3.00090403e+01 2.05572490e+01 10 -2.68584744e+01 2.04886626e+01 7.17494456e+01 11 -2.86011392e+01 5.06908951e+01 4.23209876e+00 12 2.31791607e+01 -2.32677959e+01 -3.53211861e+01 13 -3.58703605e+01 1.02722124e+02 -7.02991296e+01 14 -4.21087445e+01 3.65957191e+01 -1.53021382e+01 15 5.55510654e+01 3.99138388e+01 -2.84574093e+01 16 3.17477761e+01 -5.67718562e+01 2.98096937e+01 17 4.78836003e+00 -4.73722412e+01 5.03046467e+01 18 6.29058827e+01 5.97483580e+01 -4.55294967e+01 19 4.75908581e+01 -5.57697725e+01 -2.07876201e+01 20 -1.11283836e+01 5.28100351e+01 3.49988359e+01 21 -1.61076076e+02 -5.56510578e+01 -3.41950934e+01 22 9.57491435e+01 8.04769873e+01 -4.52428951e+01 23 4.38032492e+01 -7.58671655e+01 1.06716400e+02 24 -5.64807129e+01 5.65478708e+00 2.59035485e+01 25 -3.06011670e+01 -1.12192525e+01 3.17361292e+01 26 1.14831508e+01 -6.29375790e+00 3.20805895e+01 27 2.53082310e+01 -9.00699257e+01 -3.93638284e+01 28 -8.56868694e+01 -3.40490327e+00 -3.53275451e+01 29 -9.10659123e+01 5.57736104e+01 5.64012028e+01 30 1.87303326e+01 -6.55900823e+01 3.30064991e+01 31 -1.48295682e+00 4.60361192e+01 -1.09103482e+01 32 5.51607209e+01 1.47802952e+01 -3.30044249e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==25503== Memcheck, a memory error detector ==25503== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==25503== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==25503== Command: python runner2.py MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 ==25503== ==25503== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==25503== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==25503== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==25503== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25503== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25503== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25503== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==25503== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==25503== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==25503== Warning: set address range perms: large range [0x24036000, 0x34536000) (defined) ==25503== Warning: set address range perms: large range [0x2427a000, 0x34536000) (defined) ==25503== Warning: set address range perms: large range [0x24036000, 0x34536000) (noaccess) ==25503== Warning: set address range perms: large range [0x24036000, 0x34536000) (defined) ==25503== Warning: set address range perms: large range [0x2427a000, 0x34536000) (defined) ==25503== Warning: set address range perms: large range [0x24036000, 0x34536000) (noaccess) ==25503== Warning: set address range perms: large range [0x24436000, 0x34936000) (defined) ==25503== Warning: set address range perms: large range [0x2467a000, 0x34936000) (defined) ==25503== Warning: set address range perms: large range [0x24436000, 0x34936000) (noaccess) ==25503== Warning: set address range perms: large range [0x24036000, 0x34536000) (defined) ==25503== Warning: set address range perms: large range [0x2427a000, 0x34536000) (defined) ==25503== Warning: set address range perms: large range [0x24036000, 0x34536000) (noaccess) ==25503== ==25503== HEAP SUMMARY: ==25503== in use at exit: 4,037,031 bytes in 5,771 blocks ==25503== total heap usage: 152,027 allocs, 146,256 frees, 100,830,235 bytes allocated ==25503== ==25503== LEAK SUMMARY: ==25503== definitely lost: 0 bytes in 0 blocks ==25503== indirectly lost: 0 bytes in 0 blocks ==25503== possibly lost: 162,822 bytes in 96 blocks ==25503== still reachable: 3,874,209 bytes in 5,675 blocks ==25503== suppressed: 0 bytes in 0 blocks ==25503== Rerun with --leak-check=full to see details of leaked memory ==25503== ==25503== For counts of detected and suppressed errors, rerun with: -v ==25503== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2405 from 155) ================================================================================ 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. === Verification check vc-memory-leak end (2017-12-16 10:01:12) ===