Model Extended KIM ID = === Verification check vc-memory-leak start (2017-12-16 10:00:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Pair_LJ_Smooth_Bernardes_Ar__MO_764178710049_000 Supported species : Ar random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Ar (Configuration in file "config-F-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 6768.98071535 Forces: 1 -6.75146364e+02 -1.94953680e+03 -2.62299292e+03 2 -1.05410793e+03 1.05917952e+03 -4.42813665e+02 3 9.95168116e+02 -1.13052205e+03 5.90319288e+02 4 -7.60469010e+02 2.73235876e+03 1.96581181e+03 5 1.16430881e+03 -1.20812990e+03 2.31928034e+00 6 1.52683076e+02 1.45909383e+02 -2.85278939e+02 7 -5.12584050e+02 -2.89760172e+03 -3.64882054e+03 8 -3.52929267e+03 -4.79511178e+03 2.79783782e+02 9 -8.68351869e+01 -5.08281594e+02 -5.66015514e+02 10 -1.93267523e+02 3.40638467e+02 -2.35735493e+02 11 -7.11761547e+02 7.59905070e+01 1.03422568e+02 12 -1.79376240e+02 5.34125187e+02 4.31878611e+02 13 -3.04974355e+02 -5.46384611e+02 -8.42781620e+02 14 4.72168915e+02 5.23010697e+02 -1.93643040e+02 15 4.40673416e+03 3.68961982e+03 -2.93346429e+02 16 7.40743129e+02 1.72788943e+03 -3.13418018e+03 17 -1.65235565e+03 -3.27039481e+03 -4.32820961e+03 18 4.60408444e+02 3.65491102e+02 2.09429265e+01 19 1.02959847e+03 -8.11538935e+02 4.89732161e+01 20 1.32041313e+02 3.66537522e+03 4.65160669e+03 21 -5.64283764e+01 -1.14438069e+02 -7.04816719e+01 22 8.40518809e+02 2.66353965e+03 3.83036682e+03 23 3.77963892e+02 -2.77159954e+02 1.20965745e+02 24 -4.61561001e+02 1.12935862e+02 1.06996518e+02 25 -3.31951168e+02 -1.38084998e+02 -4.88208636e+02 26 -6.36119963e+03 6.15078076e+03 2.06532907e+03 27 8.83478078e+02 -1.09002795e+03 3.48093600e+02 28 -8.66024318e+02 1.09460504e+03 2.54909373e+02 29 4.93865388e+03 -7.30328712e+03 1.46895645e+03 30 6.32314563e+02 8.00229336e+02 4.72783129e+02 31 3.09729406e+02 1.34571946e+02 2.44064705e+01 32 2.00821949e+02 2.24249590e+02 3.64642910e+02 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ar (Configuration in file "config-T-Ar.xyz") ----------------------------------------------------------------------------------------------------- Energy = 9349.67342581 Forces: 1 -1.30338715e+02 -2.64164752e+03 -1.91842828e+03 2 -1.08716778e+03 1.07526259e+03 -2.86565723e+02 3 1.17786259e+03 -7.78666179e+02 6.46120695e+02 4 4.17898720e+02 3.28325278e+03 1.74725156e+03 5 1.16911238e+03 -1.22840258e+03 1.88355566e+02 6 -1.69719902e+02 3.39702057e+03 3.27879438e+03 7 -1.57688450e+03 -3.39928987e+03 -3.38294889e+03 8 -3.53092505e+03 -4.79449116e+03 2.81154075e+02 9 -5.30860934e+02 -6.92096801e+02 4.15241297e+02 10 -1.00758743e+03 5.50511082e+02 9.97537882e+02 11 -7.11568883e+02 7.56933732e+01 1.04560040e+02 12 -1.70236442e+02 1.75407416e+02 4.98440538e+02 13 -2.68854006e+02 -7.15158318e+02 -4.86991591e+02 14 3.38682613e+02 5.06646752e+02 -2.16222684e+02 15 4.35939133e+03 3.66909784e+03 -2.86372997e+02 16 7.45420619e+02 1.67791443e+03 -3.14243910e+03 17 7.04900534e+02 -5.28412175e+03 -3.43727797e+03 18 4.73093812e+02 3.66632968e+02 2.09263135e+01 19 1.01958000e+03 -7.38911124e+02 -2.91722075e+01 20 9.13746922e+02 4.28339902e+03 3.89795049e+03 21 5.16943758e+00 3.09094603e+02 1.43359030e+01 22 -1.37876767e+03 4.68197075e+03 2.81207770e+03 23 -7.02213294e+02 -3.37148428e+03 -3.24251921e+03 24 -5.78334102e+02 2.18640108e+02 -2.99684683e+02 25 -2.86032216e+02 -1.46529660e+02 -4.86784613e+02 26 -6.52794070e+03 5.90062971e+03 2.02503483e+03 27 1.33040187e+03 -1.20496078e+03 -5.29419454e+02 28 -9.49411640e+02 1.22335743e+03 -3.79510890e+01 29 4.93800914e+03 -7.30905222e+03 1.46802444e+03 30 6.86664334e+02 6.18638270e+02 4.54156511e+02 31 2.98725951e+02 1.34807134e+02 -4.30725399e+01 32 1.02818300e+03 1.56835421e+02 -1.02411118e+03 ================================================================================ VALGRIND OUTPUT ================================================================================ ==18300== Memcheck, a memory error detector ==18300== Copyright (C) 2002-2015, and GNU GPL'd, by Julian Seward et al. ==18300== Using Valgrind-3.11.0 and LibVEX; rerun with -h for copyright info ==18300== Command: python runner2.py Pair_LJ_Smooth_Bernardes_Ar__MO_764178710049_000 ==18300== ==18300== Warning: set address range perms: large range [0x21029000, 0x31529000) (defined) ==18300== Warning: set address range perms: large range [0x2126d000, 0x31529000) (defined) ==18300== Warning: set address range perms: large range [0x21029000, 0x31529000) (noaccess) ==18300== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18300== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18300== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18300== Warning: set address range perms: large range [0x23029000, 0x33529000) (defined) ==18300== Warning: set address range perms: large range [0x2326d000, 0x33529000) (defined) ==18300== Warning: set address range perms: large range [0x23029000, 0x33529000) (noaccess) ==18300== ==18300== HEAP SUMMARY: ==18300== in use at exit: 4,045,058 bytes in 5,781 blocks ==18300== total heap usage: 111,060 allocs, 105,279 frees, 46,155,439 bytes allocated ==18300== ==18300== LEAK SUMMARY: ==18300== definitely lost: 0 bytes in 0 blocks ==18300== indirectly lost: 0 bytes in 0 blocks ==18300== possibly lost: 162,838 bytes in 96 blocks ==18300== still reachable: 3,882,220 bytes in 5,685 blocks ==18300== suppressed: 0 bytes in 0 blocks ==18300== Rerun with --leak-check=full to see details of leaked memory ==18300== ==18300== For counts of detected and suppressed errors, rerun with: -v ==18300== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 2393 from 158) ================================================================================ 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 10:00:46) ===