!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Three_Body_Stillinger_Weber_Si__MO_405512056662_004 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 = 533.506832247 Forces: 1 -2.04948361e+01 -2.91919025e+01 -2.63264859e+01 2 -8.04133993e+00 -1.10097731e+01 -6.20205520e+01 3 -1.02395709e+01 -5.74654688e+01 -1.30722707e+01 4 -5.65695595e+01 -1.67768387e+00 -5.08854178e-01 5 5.73599437e+00 -4.26791872e+01 -3.21509847e+01 6 3.50466281e+01 -9.22661000e+00 -3.97247932e+01 7 3.56174263e+01 -6.01646637e+01 -2.81673467e+01 8 9.49408978e-01 -3.56186623e+01 -1.43180135e+00 9 -3.01165774e+01 1.31478277e+01 -4.74969609e+01 10 -1.95557866e+01 4.62453898e+01 -5.11010026e+01 11 -4.22403251e+01 -1.29738051e+00 -1.69251770e+01 12 -4.46145393e+01 4.13379074e+01 -1.34666386e+01 13 2.95210692e+00 9.45003316e+00 -1.00464339e+02 14 2.60723372e+01 2.19809179e+01 -2.30919788e+01 15 1.02397663e+02 8.51819347e+00 -1.40679549e-01 16 1.88893344e+01 8.99930748e+01 -1.58216316e+01 17 -3.68392763e+01 -2.23809160e+01 7.23859078e+00 18 -1.73856849e+01 -7.80403367e+00 2.20899331e+01 19 -3.13197593e-01 -2.54795875e+01 3.44178671e+01 20 -2.12040804e+01 3.15660088e+00 2.22488615e+01 21 5.12561630e+00 -5.28695875e+01 2.14728228e+01 22 6.34180309e+01 6.43499441e+00 2.65051682e+01 23 1.95062230e+01 -1.28056964e+01 2.46644553e+01 24 2.46484419e+00 -1.00123147e+01 5.20409356e+01 25 -6.95962574e+01 -1.15728583e+01 2.43898131e+01 26 -1.91574142e+01 7.41261175e+01 1.13435844e+01 27 -1.14685895e+01 -3.01316941e+01 5.67111251e+01 28 -4.78840740e+01 3.19460970e+01 2.45615574e+01 29 2.15453041e+01 2.87437742e+00 3.90088546e+01 30 4.82924106e+01 3.73484051e+01 5.50852849e+00 31 5.11616906e+01 -5.04947057e+00 4.55365100e+01 32 1.65460900e+01 3.98775543e+01 5.41728889e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1498.98675382 Forces: 1 2.02882388e+01 -3.57815803e+01 -4.14942533e+00 2 -5.03860820e-01 2.39554592e+00 -1.09753237e+01 3 1.34018609e+01 1.83855130e+01 -2.06726037e+01 4 2.56265938e+01 2.34915163e+01 2.43066005e+01 5 -1.09910671e+01 -4.25279461e+00 2.46091616e+00 6 -1.65752036e+01 2.18738209e+01 -7.06132128e+00 7 -2.56716371e+01 -2.11408145e+01 -9.21458887e+00 8 -2.21694945e+01 -2.94630855e+01 2.24376021e+01 9 -1.14697679e+01 4.58681752e+00 -5.82137376e+00 10 -5.71705586e+00 1.15499964e+01 -2.83313967e+00 11 -3.22892596e+01 -2.39922624e+01 3.00303171e+00 12 -1.04535407e+01 -3.09091388e+00 -1.15872585e+01 13 -5.55903669e+00 5.36747584e+00 -5.19884592e+01 14 1.52614732e+00 -2.48353867e+01 -1.85221719e+01 15 4.99831557e+01 1.20462107e+01 1.40105333e+01 16 1.29383078e+01 3.63135663e+01 -7.00871062e+00 17 1.71260683e+01 8.01930535e+00 7.87884034e+00 18 3.40162185e+00 1.15144199e+01 4.10307510e+00 19 1.73603664e+01 3.10431375e+01 5.44281631e+00 20 5.61870366e+01 3.95935378e+01 -2.70459039e+01 21 -1.52582663e+01 1.44755185e+01 1.13551391e+01 22 -4.92235117e+00 5.19159984e+01 3.46081519e+01 23 -4.56026837e+01 -3.34074975e+01 -2.26225683e+01 24 -6.86334564e+00 4.73800383e-01 -1.54160382e+01 25 -2.25138616e+01 -3.81143356e+01 1.99099391e+01 26 2.09096703e+00 2.16395612e+00 1.63005881e+00 27 -1.91897785e+00 -3.44004006e+01 -1.16916261e+01 28 -4.30697389e+01 -1.15186557e+01 1.09864909e+01 29 1.17420402e+01 -1.58418499e+01 3.47111326e+01 30 4.53121262e+00 -1.99537170e+01 1.12472380e+01 31 1.44014258e+01 -8.41876751e+00 1.19795883e+01 32 3.09441057e+01 9.00192489e+00 6.53935856e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==21103== Memcheck, a memory error detector ==21103== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==21103== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==21103== Command: python runner2.py Three_Body_Stillinger_Weber_Si__MO_405512056662_004 ==21103== ==21103== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==21103== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==21103== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==21103== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==21103== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==21103== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==21103== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (defined) ==21103== Warning: set address range perms: large range [0x23c92000, 0x33f4e000) (defined) ==21103== Warning: set address range perms: large range [0x23a4e000, 0x33f4e000) (noaccess) ==21103== ==21103== HEAP SUMMARY: ==21103== in use at exit: 4,107,322 bytes in 5,852 blocks ==21103== total heap usage: 66,210 allocs, 60,358 frees, 50,412,860 bytes allocated ==21103== ==21103== LEAK SUMMARY: ==21103== definitely lost: 0 bytes in 0 blocks ==21103== indirectly lost: 0 bytes in 0 blocks ==21103== possibly lost: 172,207 bytes in 104 blocks ==21103== still reachable: 3,935,115 bytes in 5,748 blocks ==21103== suppressed: 0 bytes in 0 blocks ==21103== Rerun with --leak-check=full to see details of leaked memory ==21103== ==21103== For counts of detected and suppressed errors, rerun with: -v ==21103== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2440 from 122) ================================================================================ 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.