Enter a model name: === Verification check vc-memory-leak start (2022-11-30 10:16:18) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 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 = 315.6716911346097 Forces: 1 -9.88300445e+00 -1.92686907e+01 -2.05080765e+01 2 -9.50684927e+00 1.35007216e+01 -1.73817432e+01 3 1.28153470e+01 -3.39359441e+01 -1.55120911e+01 4 -2.34176335e+01 1.35239776e+01 1.66469809e+00 5 -2.09764550e+00 -3.15093419e+01 -9.07280350e+00 6 1.92561082e+01 1.17882080e+01 -2.07470515e+01 7 1.78735872e+01 -5.89141190e+01 -4.33333954e+01 8 -2.86397226e+01 -2.20146265e+01 -4.08250069e+00 9 -1.97850731e+01 -1.55693854e+01 -3.42063736e+01 10 -9.72052738e+00 3.78624054e+01 -4.04912038e+01 11 -7.59007161e+00 -2.67347482e+01 6.22586003e+00 12 -2.33968784e+01 3.28317122e+01 4.14182413e+00 13 -1.39673171e+01 -2.79799441e+01 -8.30143129e+01 14 1.83143193e+01 2.25316519e+01 -1.51347574e+01 15 7.66892036e+01 -8.99403357e+00 1.97823951e+01 16 1.12753806e+01 6.26778450e+01 2.73914854e+01 17 -3.70440661e+01 -2.34384350e+01 -5.67394804e+00 18 2.11920626e+01 2.87954558e+01 1.80041713e+01 19 9.17855509e+00 -2.73965066e+01 1.51082680e+01 20 -1.41027620e+01 1.67892651e+01 1.75905897e+01 21 -2.41890269e+01 -2.39192546e+01 1.63862198e+01 22 4.28526605e+01 4.68082258e+01 3.31892925e+01 23 1.05316420e+01 -6.38193119e+00 2.28484040e+01 24 5.68168575e+00 1.24259318e+01 1.13630092e+01 25 -2.80330872e+01 -1.18963417e+01 1.87419351e+01 26 -1.26678725e+01 4.15176631e+01 -1.80199531e+01 27 2.20376735e+01 -6.42692422e+01 2.42746805e+01 28 -5.49945541e+01 4.60480793e+01 1.14161040e+01 29 -1.60736965e+01 -2.34406026e+01 1.76893440e+01 30 1.97621336e+01 3.08377566e+01 -2.81069880e+00 31 3.02702590e+01 -2.29780324e+01 3.03967677e+01 32 1.73791707e+01 3.07022805e+01 3.37738609e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Au (Configuration in file "config-T-Au.xyz") ----------------------------------------------------------------------------------------------------- Energy = 315.6716911346097 Forces: 1 -9.88300445e+00 -1.92686907e+01 -2.05080765e+01 2 -9.50684927e+00 1.35007216e+01 -1.73817432e+01 3 1.28153470e+01 -3.39359441e+01 -1.55120911e+01 4 -2.34176335e+01 1.35239776e+01 1.66469809e+00 5 -2.09764550e+00 -3.15093419e+01 -9.07280350e+00 6 1.92561082e+01 1.17882080e+01 -2.07470515e+01 7 1.78735872e+01 -5.89141190e+01 -4.33333954e+01 8 -2.86397226e+01 -2.20146265e+01 -4.08250069e+00 9 -1.97850731e+01 -1.55693854e+01 -3.42063736e+01 10 -9.72052738e+00 3.78624054e+01 -4.04912038e+01 11 -7.59007161e+00 -2.67347482e+01 6.22586003e+00 12 -2.33968784e+01 3.28317122e+01 4.14182413e+00 13 -1.39673171e+01 -2.79799441e+01 -8.30143129e+01 14 1.83143193e+01 2.25316519e+01 -1.51347574e+01 15 7.66892036e+01 -8.99403357e+00 1.97823951e+01 16 1.12753806e+01 6.26778450e+01 2.73914854e+01 17 -3.70440661e+01 -2.34384350e+01 -5.67394804e+00 18 2.11920626e+01 2.87954558e+01 1.80041713e+01 19 9.17855509e+00 -2.73965066e+01 1.51082680e+01 20 -1.41027620e+01 1.67892651e+01 1.75905897e+01 21 -2.41890269e+01 -2.39192546e+01 1.63862198e+01 22 4.28526605e+01 4.68082258e+01 3.31892925e+01 23 1.05316420e+01 -6.38193119e+00 2.28484040e+01 24 5.68168575e+00 1.24259318e+01 1.13630092e+01 25 -2.80330872e+01 -1.18963417e+01 1.87419351e+01 26 -1.26678725e+01 4.15176631e+01 -1.80199531e+01 27 2.20376735e+01 -6.42692422e+01 2.42746805e+01 28 -5.49945541e+01 4.60480793e+01 1.14161040e+01 29 -1.60736965e+01 -2.34406026e+01 1.76893440e+01 30 1.97621336e+01 3.08377566e+01 -2.81069880e+00 31 3.02702590e+01 -2.29780324e+01 3.03967677e+01 32 1.73791707e+01 3.07022805e+01 3.37738609e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Cd (Configuration in file "config-F-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.55037754642672 Forces: 1 -2.81127378e+00 -3.10964357e+00 -2.51774488e+00 2 -1.26666111e+01 1.35547223e+01 -1.84872876e+01 3 -1.38210621e+01 -2.03339374e+01 2.16495774e+00 4 -1.09059196e+01 -1.17574527e-01 1.36900642e+00 5 1.58134500e+01 -2.39939513e+01 -1.12632824e+01 6 4.04116964e+00 -1.31605753e+01 -1.94042414e+01 7 3.87868671e+00 -8.48551318e+00 -2.12589667e+00 8 1.10360282e+01 7.64397712e+00 1.57525354e+00 9 -3.04263888e+00 5.51654631e-01 -4.29379222e+00 10 -4.36078067e+00 7.66094358e+00 -4.78371125e+00 11 -2.54723498e+00 7.42257210e+00 -2.13466851e+00 12 -5.30191727e+00 6.15560050e+00 -4.37437975e+00 13 1.48746319e+00 -6.95551959e+00 -1.29230095e+01 14 5.81620069e+00 4.40322668e+00 -6.35955877e+00 15 1.01591224e+01 1.68024094e+01 7.65043607e+00 16 -5.12596285e+00 1.18617419e+01 -7.63320057e-01 17 -1.13260025e+01 -8.96293356e+00 -7.92281794e+00 18 -2.63222641e+00 1.21448229e+01 5.69382670e+00 19 2.62483820e+00 -1.37049330e+01 1.83778281e+01 20 -1.44822429e+01 1.08254057e+01 6.99724974e+00 21 1.01674656e+01 -1.65455181e+01 -3.66871817e+00 22 5.33452067e+00 1.91695401e-01 1.15892737e+01 23 7.18837277e+00 -3.48802683e+00 4.94857809e+00 24 8.24632284e+00 -5.59327764e+00 1.03011764e+01 25 -9.16908540e+00 -6.33612979e+00 2.76253083e+00 26 5.99136582e+00 9.27927322e+00 -3.05487828e+00 27 -5.64366748e+00 1.20228884e+01 4.57312175e+00 28 -4.18746746e+00 3.04742857e+00 6.62068067e+00 29 -1.58432592e+01 -1.69959126e+01 8.04534638e+00 30 2.69677397e+01 2.00958751e+01 5.11273401e+00 31 4.49383907e+00 1.39441176e+00 2.66029430e+00 32 6.20767082e-01 2.72479737e+00 3.63501296e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cd (Configuration in file "config-T-Cd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 119.55037754642672 Forces: 1 -2.81127378e+00 -3.10964357e+00 -2.51774488e+00 2 -1.26666111e+01 1.35547223e+01 -1.84872876e+01 3 -1.38210621e+01 -2.03339374e+01 2.16495774e+00 4 -1.09059196e+01 -1.17574527e-01 1.36900642e+00 5 1.58134500e+01 -2.39939513e+01 -1.12632824e+01 6 4.04116964e+00 -1.31605753e+01 -1.94042414e+01 7 3.87868671e+00 -8.48551318e+00 -2.12589667e+00 8 1.10360282e+01 7.64397712e+00 1.57525354e+00 9 -3.04263888e+00 5.51654631e-01 -4.29379222e+00 10 -4.36078067e+00 7.66094358e+00 -4.78371125e+00 11 -2.54723498e+00 7.42257210e+00 -2.13466851e+00 12 -5.30191727e+00 6.15560050e+00 -4.37437975e+00 13 1.48746319e+00 -6.95551959e+00 -1.29230095e+01 14 5.81620069e+00 4.40322668e+00 -6.35955877e+00 15 1.01591224e+01 1.68024094e+01 7.65043607e+00 16 -5.12596285e+00 1.18617419e+01 -7.63320057e-01 17 -1.13260025e+01 -8.96293356e+00 -7.92281794e+00 18 -2.63222641e+00 1.21448229e+01 5.69382670e+00 19 2.62483820e+00 -1.37049330e+01 1.83778281e+01 20 -1.44822429e+01 1.08254057e+01 6.99724974e+00 21 1.01674656e+01 -1.65455181e+01 -3.66871817e+00 22 5.33452067e+00 1.91695401e-01 1.15892737e+01 23 7.18837277e+00 -3.48802683e+00 4.94857809e+00 24 8.24632284e+00 -5.59327764e+00 1.03011764e+01 25 -9.16908540e+00 -6.33612979e+00 2.76253083e+00 26 5.99136582e+00 9.27927322e+00 -3.05487828e+00 27 -5.64366748e+00 1.20228884e+01 4.57312175e+00 28 -4.18746746e+00 3.04742857e+00 6.62068067e+00 29 -1.58432592e+01 -1.69959126e+01 8.04534638e+00 30 2.69677397e+01 2.00958751e+01 5.11273401e+00 31 4.49383907e+00 1.39441176e+00 2.66029430e+00 32 6.20767082e-01 2.72479737e+00 3.63501296e+00 MIXED STRUCTURE (pbc=False)-- Species = Au Cd (Configuration in file "config-F-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 276.81776447354537 Forces: 1 -1.06653848e+01 -8.49004743e+00 -1.33298573e+01 2 -2.93377571e+01 -2.87179996e+01 -1.85859797e+01 3 -2.40765176e+01 -2.62864066e+01 6.28747803e+00 4 -1.95500541e+01 -1.89955265e+01 -2.41154001e+01 5 1.08829434e+01 -1.96949531e+01 -3.14695766e+01 6 4.10609325e+01 -1.08307851e+01 -3.75685064e+01 7 3.44681659e+01 -3.37088287e+01 -1.02010945e+01 8 -2.60036735e+01 3.04975247e+01 4.79234914e+00 9 -2.19697545e+01 4.01382792e+00 -2.26746672e+01 10 2.19702107e+01 1.71458901e+01 -3.94466517e+01 11 1.81663765e+01 -1.04590339e+01 1.50618695e+01 12 -4.41415874e+01 1.91345310e+01 2.13199901e+01 13 1.33472912e+01 4.12799146e+01 -3.16311772e+01 14 1.28392113e+01 6.56805831e+00 -1.24708064e+01 15 1.69376079e+01 1.54578393e+01 1.99596727e+01 16 -9.35606543e+00 1.36395680e+01 6.91749946e+00 17 -2.89802893e+01 -2.73353802e+01 -9.64505308e+00 18 1.23912989e+01 4.98167271e+00 -5.19317656e+00 19 2.10981310e+01 -2.88788854e+01 1.94895910e+01 20 -2.29294969e+01 2.22332903e+01 1.71906594e+01 21 -9.62591186e+00 -4.49677882e+01 2.89259743e+01 22 2.73408932e+01 1.13431740e+01 7.70038426e+00 23 5.05595022e+01 -5.24064019e+01 1.80525393e+01 24 -3.54263815e+01 2.95280041e+01 2.49179502e+01 25 -1.77714855e+01 2.88959154e+01 2.60162869e+01 26 3.10919846e+01 1.16257995e+01 -2.47248855e+01 27 -1.59494846e+00 1.35878559e+01 1.44655896e+01 28 -3.02653780e+01 1.86766784e+00 3.63558088e+01 29 -6.37220807e+00 1.12787497e+01 -1.13839008e+01 30 1.49351134e+01 9.88497040e+00 -9.43749371e-01 31 3.37284696e+01 -2.33162707e+01 1.33717234e+01 32 -2.27512384e+01 4.11240536e+01 1.25591161e+01 MIXED STRUCTURE (pbc=True)-- Species = Au Cd (Configuration in file "config-T-AuCd.xyz") ----------------------------------------------------------------------------------------------------- Energy = 509.90074814171084 Forces: 1 -5.03097443e+01 3.16709356e+01 2.36954627e+01 2 -2.13091037e+01 -2.70437065e+01 2.34799107e+01 3 -2.10174630e+01 2.37919377e+01 1.95700975e+01 4 6.25739798e+01 -1.07922892e+00 -5.37981472e+01 5 1.99802311e+01 -4.34120393e+00 -1.30587746e+01 6 -2.14728903e+01 -2.09297172e+01 -2.71904892e+01 7 1.00556880e+01 -1.87817544e+01 -7.63949725e+00 8 -2.59350415e+01 3.10725611e+01 3.86682036e+00 9 3.59728391e+00 6.75122141e+01 4.70719154e+01 10 5.18202961e+01 -5.38641471e+01 -1.21470468e+00 11 1.75720148e+01 -1.01139147e+01 1.48715616e+01 12 6.10526637e+00 -1.33221020e+01 3.91669082e+01 13 3.43579994e+01 4.50845850e+01 1.78031284e+01 14 -2.87640442e+01 -1.93004791e-01 -2.77809250e+01 15 2.86738651e+00 1.76557864e+01 2.04717001e+01 16 1.57739291e+00 -4.21514211e+01 -9.80160431e+00 17 6.00490525e+01 -5.03826008e+01 7.84424729e+00 18 1.26347112e+01 5.06737662e+00 -4.19215724e+00 19 6.66269715e+01 3.98177234e+01 -4.20600997e+01 20 -1.39347500e+01 -2.45187332e+01 -5.99089019e+01 21 -9.52456917e+00 -7.57045333e+00 3.93587007e+01 22 -1.17175095e+02 5.63406752e+01 2.45866587e+01 23 4.83313120e+01 -2.46412587e+01 1.83347577e+01 24 -2.94845356e+01 2.86501401e+01 -5.57782424e+00 25 3.81575501e+00 3.05095027e+01 2.73796544e+01 26 4.09301886e+01 -3.51739267e+01 -3.18849793e+01 27 -1.28332105e+01 2.19771338e+01 -5.23621137e+01 28 -6.45092451e+01 -5.85023872e+01 1.59614965e+00 29 -6.01203861e+00 1.17562027e+01 -1.08970385e+01 30 -1.52112250e+01 2.07343644e+00 8.72190505e+00 31 2.88959129e+01 -2.05286596e+01 -2.66477602e-01 32 -3.42984872e+01 1.58009088e-01 9.81415582e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==1863190== Memcheck, a memory error detector ==1863190== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==1863190== Using Valgrind-3.15.0 and LibVEX; rerun with -h for copyright info ==1863190== Command: python runner2.py Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==1863190== ==1864411== Warning: invalid file descriptor 1024 in syscall close() ==1864411== Warning: invalid file descriptor 1025 in syscall close() ==1864411== Warning: invalid file descriptor 1026 in syscall close() ==1864411== Warning: invalid file descriptor 1027 in syscall close() ==1864411== Use --log-fd= to select an alternative log fd. ==1864411== Warning: invalid file descriptor 1028 in syscall close() ==1864411== Warning: invalid file descriptor 1029 in syscall close() ==1863190== ==1863190== HEAP SUMMARY: ==1863190== in use at exit: 2,257,767 bytes in 1,704 blocks ==1863190== total heap usage: 84,573 allocs, 82,869 frees, 77,313,421 bytes allocated ==1863190== ==1863190== LEAK SUMMARY: ==1863190== definitely lost: 0 bytes in 0 blocks ==1863190== indirectly lost: 0 bytes in 0 blocks ==1863190== possibly lost: 180,827 bytes in 103 blocks ==1863190== still reachable: 2,076,908 bytes in 1,600 blocks ==1863190== of which reachable via heuristic: ==1863190== stdstring : 38 bytes in 1 blocks ==1863190== suppressed: 32 bytes in 1 blocks ==1863190== Rerun with --leak-check=full to see details of leaked memory ==1863190== ==1863190== For lists of detected and suppressed errors, rerun with: -s ==1863190== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 8019 from 563) ================================================================================ 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 (2022-11-30 10:16:57) ===