!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 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 = 137.657179268 Forces: 1 -3.00758415e+00 -1.57181652e+00 -1.26958580e+01 2 3.31146062e+00 3.09647542e+00 -3.31226911e+01 3 3.68343711e+00 -1.96965000e+01 -4.64674664e+00 4 -1.97266809e+01 8.89091536e+00 3.43373480e+00 5 -5.62225756e+00 -1.51826276e+01 -1.53918381e+01 6 8.39044142e+00 -3.00772598e-01 -1.48399982e+01 7 6.62812553e+00 -1.22985423e+01 -4.76814226e+00 8 3.74253034e+00 2.04012940e-02 -1.42353420e+01 9 -1.77024676e+01 -8.14717040e+00 -2.52264617e+01 10 -7.89080864e-01 1.53313556e+01 -1.20114694e+01 11 -2.25553635e+01 -4.16493546e+00 3.84367840e+00 12 -9.63036877e+00 9.49692368e+00 2.65190360e+00 13 8.05831937e+00 7.96699594e-01 -2.72644600e+01 14 7.37180201e+00 9.96243715e+00 -7.22849926e+00 15 3.88652877e+01 -2.80300047e+00 7.11702096e-01 16 -2.47979059e+00 2.00056024e+01 3.05517515e+00 17 -1.30203622e+01 -8.66071600e+00 3.62398352e+00 18 3.28655426e+00 -6.77773782e+00 1.15878413e+01 19 -2.54635246e-01 -1.17380554e+01 1.44025165e+01 20 -1.13585180e+01 3.58444777e+00 8.15202982e+00 21 1.06319098e+00 -1.72271030e+01 8.79008315e+00 22 1.99676272e+01 6.28328285e+00 3.45711084e+00 23 6.49647379e+00 -3.81104490e+00 9.02769668e+00 24 2.15021090e+00 -7.54060245e+00 4.00182920e+01 25 -3.21837649e+01 -2.98562083e+00 7.28504014e+00 26 -1.11333276e+01 1.78031276e+01 -5.91256566e+00 27 -4.28745062e+00 2.40823155e+00 1.97264630e+01 28 3.80213332e+00 9.19799949e+00 6.18178939e+00 29 2.11940045e+01 2.53206179e+00 8.32632331e+00 30 1.67137222e+01 9.89171755e+00 -1.75883519e+00 31 1.23393702e+01 -6.82749077e+00 8.88652385e+00 32 -1.33130390e+01 1.04320575e+01 1.59410199e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 707.713038875 Forces: 1 -1.36316144e+01 -2.77936699e+01 -9.23947552e+00 2 2.44636185e+01 2.05901824e+01 -2.22156999e+01 3 1.54667327e+01 1.41006805e+01 -3.31828094e+01 4 -4.18042344e+00 2.90063441e+01 6.55169017e+00 5 4.25719297e+00 -1.04337309e+01 -1.78205198e+01 6 -2.62640576e+01 -1.21046513e+00 -1.81318223e+01 7 -2.51286946e+01 2.81596721e+00 -2.56544301e+00 8 4.24291832e+00 2.07231717e+00 -1.50405586e+01 9 -4.47854170e+00 1.86248882e+01 -1.89037127e+01 10 -3.04102676e+00 -1.39411557e+01 2.44475077e+01 11 -2.37269999e+01 -3.04200098e+01 2.02136842e+01 12 -1.36096997e+00 -2.41314731e+01 1.65675806e+00 13 2.78461760e+01 8.41293566e+00 -9.32002308e+00 14 2.54922844e+00 -2.51005835e+00 -1.16057223e+01 15 3.07757317e+01 -6.95966167e+00 1.78168321e+01 16 -3.73586326e+00 8.63348893e+00 2.82925727e+01 17 2.54001892e+01 2.33033047e+01 2.67412586e+00 18 2.65044473e+01 -1.90917790e+00 1.47125991e+01 19 1.03542470e+01 1.54016792e+01 1.89627054e+01 20 3.56457182e+00 1.71993124e+01 -3.25241609e+00 21 -2.10369152e+01 7.40691435e+00 2.69262073e+01 22 -1.61940521e+01 2.82850884e+01 1.56558401e+01 23 3.20228160e-02 2.88722057e+01 2.71155228e+00 24 3.08634008e+00 -6.09543455e+00 3.64767694e+01 25 -2.19755764e+01 -2.42598317e+01 2.00824677e+01 26 -2.08604771e+01 -6.98955926e+00 -1.87332663e+01 27 -1.34304926e+01 1.41037193e+00 -1.97657806e+01 28 -3.18031144e+01 -2.14996856e+01 -1.86509629e+00 29 2.50267661e+01 4.89084475e-01 6.87336004e+00 30 2.00705260e+01 -2.11450704e+01 3.79233281e+00 31 -1.57457212e+01 -1.19317114e+01 -2.66898619e+01 32 2.29538317e+01 -1.53940701e+01 -1.95147972e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==16856== Memcheck, a memory error detector ==16856== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==16856== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==16856== Command: python runner2.py EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_001 ==16856== ==16856== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==16856== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==16856== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==16856== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==16856== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==16856== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==16856== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==16856== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==16856== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==16856== ==16856== HEAP SUMMARY: ==16856== in use at exit: 4,045,186 bytes in 5,783 blocks ==16856== total heap usage: 56,233 allocs, 50,450 frees, 43,781,257 bytes allocated ==16856== ==16856== LEAK SUMMARY: ==16856== definitely lost: 0 bytes in 0 blocks ==16856== indirectly lost: 0 bytes in 0 blocks ==16856== possibly lost: 162,278 bytes in 95 blocks ==16856== still reachable: 3,882,908 bytes in 5,688 blocks ==16856== suppressed: 0 bytes in 0 blocks ==16856== Rerun with --leak-check=full to see details of leaked memory ==16856== ==16856== For counts of detected and suppressed errors, rerun with: -v ==16856== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2389 from 160) ================================================================================ 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.