!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_000 Supported species : Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Si (Configuration in file "config-F-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 130.842607397 Forces: 1 -2.22279624e+01 -1.07661766e+01 -3.03341436e+01 2 -7.23255583e+00 1.16513944e+01 -3.08655888e+01 3 1.60422335e+01 -3.11936734e+01 1.49247960e+01 4 -2.44992095e+01 1.73653695e+01 9.06629389e+00 5 2.03052522e+01 -2.79211025e+01 -1.32778244e+01 6 9.38690561e+00 -5.48840438e+00 -8.79157711e+00 7 1.38641378e+01 -6.13198732e+01 -5.14195510e+01 8 -1.42168264e+01 6.39968684e+00 -1.66437767e+00 9 -2.18721614e+01 -1.67778457e+01 -4.75811091e+01 10 -5.01045856e+00 2.86709761e+01 -3.04039464e+01 11 -7.96862116e+00 -6.93667316e+00 2.82742951e+01 12 -2.05079450e+01 2.61759726e+01 1.52070403e+01 13 5.68208923e+00 -9.94616339e+00 -4.70402393e+01 14 5.50206733e+00 7.83282807e+00 -7.70813403e+00 15 4.91748082e+01 -2.24476644e+01 -2.04095199e+01 16 2.70080416e+00 4.43462456e+01 1.71682843e+01 17 -2.86855720e+01 -1.56193389e+01 5.55722960e+00 18 9.90488898e+00 2.54192615e+01 -1.58265716e+01 19 1.08412725e+01 -4.58898189e+01 2.25422188e+01 20 -2.91404940e+01 1.62190411e+01 1.79599295e+01 21 -1.39414150e+01 -1.97707669e+01 7.77812704e+00 22 3.87264476e+01 3.99300157e+01 4.32861586e+01 23 9.47397427e+00 -3.65083167e+00 1.20605064e+01 24 1.01614629e+01 2.91930712e+00 1.48792984e+01 25 -7.45407450e+01 -6.11590995e+01 -3.02204101e+01 26 6.58654575e+01 7.82114959e+01 -8.90583718e+00 27 2.04926313e+01 -4.49518797e+01 2.66592564e+01 28 -4.96228037e+01 4.45354032e+01 3.17924748e+01 29 -2.94958956e+01 -1.27453454e+01 9.75164962e+00 30 2.25296896e+01 3.47631684e+01 2.10627666e+01 31 2.60029168e+01 -3.60745561e+00 2.93864541e+01 32 1.23056260e+01 1.57519471e+01 1.70920506e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 358.504809552 Forces: 1 -7.83233585e+00 -1.79425858e+01 -1.45780459e+01 2 -1.59537141e+01 1.64643173e+01 5.85278207e-01 3 2.20274740e+01 -1.10741582e+01 2.14098972e+01 4 -2.30790602e-01 2.69721360e+01 5.10185652e+00 5 4.83129193e+01 3.32682402e+01 -1.19680553e+00 6 -1.08033988e+01 1.16194076e+01 3.28030371e+00 7 -3.65884678e+00 -5.30240102e+01 -6.00199997e+01 8 -1.85950107e+01 1.01550144e+01 7.69217646e-01 9 -3.72751112e+01 -2.70353814e+01 9.64685544e+00 10 -3.76402553e+01 -2.15826355e+01 -4.26178899e+00 11 -5.73974204e+00 -9.63362006e+00 3.16744302e+01 12 1.17271213e+01 1.24346260e+01 2.77429101e+01 13 6.09887274e+00 -1.30067544e+01 -3.27650137e+01 14 -2.37457242e+01 -1.04086080e+00 -1.98526901e+01 15 3.29904750e+01 -3.39072524e+01 -1.84347848e+01 16 1.84609458e+00 2.90303939e+01 2.42868341e+01 17 2.07946124e+01 -4.15389524e+01 1.15175954e+01 18 1.25955427e+01 2.82781436e+01 -1.86722406e+01 19 1.69710201e+01 -2.83981049e+01 1.65231082e+01 20 -1.77070026e+01 3.23084401e+01 -2.58568487e+00 21 -1.66965935e+01 -5.49949667e+00 7.94815748e+00 22 -1.23602795e+01 7.60444841e+01 4.79946518e+01 23 -2.48259418e+00 -6.02401028e+00 -2.69079678e+00 24 1.94410755e+01 6.63352949e+00 -1.84867260e+01 25 -6.38674255e+01 -7.09463608e+01 -3.00743437e+01 26 7.00161516e+01 5.91911776e+01 -1.72684994e+01 27 3.98557126e+01 -5.80628816e+01 -2.27645290e+01 28 -5.62846430e+01 4.34923262e+01 1.32811233e+01 29 -3.27238544e+01 -1.45476598e+01 6.87869054e+00 30 8.15494257e+00 2.33282016e+01 3.37461355e+01 31 2.52186112e+01 -2.26651920e+00 2.00516241e+01 32 2.75466967e+01 6.31080628e+00 -1.87867202e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==24916== Memcheck, a memory error detector ==24916== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==24916== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==24916== Command: python runner2.py Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_000 ==24916== ==24916== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (defined) ==24916== Warning: set address range perms: large range [0x2122d000, 0x314e9000) (defined) ==24916== Warning: set address range perms: large range [0x20fe9000, 0x314e9000) (noaccess) ==24916== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24916== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24916== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24916== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==24916== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==24916== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==24916== ==24916== HEAP SUMMARY: ==24916== in use at exit: 4,040,083 bytes in 5,779 blocks ==24916== total heap usage: 83,355 allocs, 77,576 frees, 45,904,731 bytes allocated ==24916== ==24916== LEAK SUMMARY: ==24916== definitely lost: 0 bytes in 0 blocks ==24916== indirectly lost: 0 bytes in 0 blocks ==24916== possibly lost: 162,278 bytes in 95 blocks ==24916== still reachable: 3,877,805 bytes in 5,684 blocks ==24916== suppressed: 0 bytes in 0 blocks ==24916== Rerun with --leak-check=full to see details of leaked memory ==24916== ==24916== For counts of detected and suppressed errors, rerun with: -v ==24916== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2389 from 153) ================================================================================ 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.