!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_002 Supported species : Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Cu (Configuration in file "config-F-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 82.9733271191 Forces: 1 -3.97563872e+00 -8.15444329e+00 -8.75055693e+00 2 -3.76977578e+00 6.58024688e+00 -6.98249309e+00 3 4.76324835e+00 -1.28877530e+01 -5.83250452e+00 4 -7.35847120e+00 6.11860741e+00 3.87036455e+00 5 -1.48401753e+00 -1.35260139e+01 -3.51307160e+00 6 8.18521346e+00 6.04551142e+00 -8.82158434e+00 7 7.72208566e+00 -2.47082092e+01 -1.76613733e+01 8 -1.19278686e+01 -8.88763681e+00 -2.47880042e+00 9 -8.38886090e+00 -7.50107565e+00 -1.48873698e+01 10 -3.69318489e+00 1.65874973e+01 -1.74232533e+01 11 -3.61194060e+00 -1.28174838e+01 3.77260756e+00 12 -9.98486479e+00 1.39840592e+01 2.75453766e+00 13 -5.93233182e+00 -1.31461457e+01 -3.56157091e+01 14 7.84155324e+00 9.80288459e+00 -6.91293390e+00 15 3.19816680e+01 -8.10101142e+00 5.92742630e+00 16 3.35664835e+00 2.72441272e+01 1.17141439e+01 17 -1.38541192e+01 -7.08786622e+00 -3.97642822e+00 18 4.48358666e+00 1.14624224e+01 6.98994343e+00 19 6.81077623e+00 -8.41625658e+00 7.82136642e+00 20 -4.91112620e+00 8.31525837e+00 6.65034046e+00 21 -1.20746331e+01 -1.11843830e+01 3.45323203e+00 22 1.84153253e+01 1.94052776e+01 1.80537776e+01 23 7.48392236e+00 -4.44629107e+00 5.74250562e+00 24 -4.47625797e+00 6.58414286e+00 5.76182941e+00 25 -1.14056899e+01 -7.48655117e+00 6.98152798e+00 26 -5.05355700e+00 1.81784487e+01 -8.81210809e+00 27 1.01942876e+01 -2.98436171e+01 1.05049748e+01 28 -2.31547316e+01 1.92250695e+01 4.85586068e+00 29 -7.42801913e+00 -1.09629043e+01 8.17506175e+00 30 8.96029029e+00 1.37046661e+01 4.15194779e+00 31 1.43335782e+01 -7.31574235e+00 1.03282074e+01 32 7.95290518e+00 1.32351649e+01 1.41585312e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Cu (Configuration in file "config-T-Cu.xyz") ----------------------------------------------------------------------------------------------------- Energy = 48.5834113034 Forces: 1 2.65363433e+01 -1.69310614e+01 6.55188941e+00 2 -1.08314596e+01 7.97288528e+00 5.65662224e+00 3 3.25318437e+00 1.23295823e-01 -4.69484234e+00 4 1.04303791e+01 1.13701519e+01 -3.33000732e+00 5 1.72621824e+00 -5.24314120e+00 1.98673743e+00 6 -1.90443118e+01 2.84641124e+01 9.22268609e+00 7 -2.66401974e+00 -2.24292081e+01 -1.82435487e+01 8 -1.13545877e+01 -9.71612897e+00 -3.16122552e+00 9 -1.64066702e+01 -1.93889733e+01 1.27683754e+01 10 -9.10058053e+00 9.63134746e+00 -7.55215498e+00 11 -4.68151276e+00 -1.19366647e+01 2.88699190e+00 12 4.98719215e+00 5.85978698e+00 6.22646263e+00 13 -4.33738456e+00 -1.45369791e+01 -2.89775876e+01 14 -7.73803518e+00 2.37133063e+00 -9.17358785e+00 15 2.50307517e+01 -7.26002543e+00 5.01270073e+00 16 5.23311486e+00 1.98346030e+01 1.21460133e+01 17 9.03669290e+00 -1.30643565e+01 -3.93846314e+00 18 3.82632688e+00 1.02156908e+01 7.53749707e+00 19 6.62888847e+00 5.16752989e+00 6.29271110e+00 20 9.23587127e+00 2.11768036e+01 -6.13089965e+00 21 -1.15581345e+01 -3.09123036e+00 4.90412600e+00 22 -2.66208449e+00 2.92233279e+01 2.23318464e+01 23 -9.82943967e+00 -2.00494155e+01 -1.24341766e+01 24 -3.62549958e-01 1.07931811e+01 -1.35424164e+01 25 -4.36876640e+00 -9.46131128e+00 7.66516006e+00 26 -4.10405262e+00 5.15857227e+00 -1.03186970e+01 27 1.99514402e+01 -3.02005753e+01 -1.03400869e+01 28 -2.28684115e+01 1.92356820e+01 -7.31009073e+00 29 -6.37238705e+00 -9.89050940e+00 9.11252670e+00 30 -7.40493480e-01 5.27084769e+00 7.40689896e+00 31 1.13949454e+01 -8.42385788e+00 7.69153578e+00 32 1.17535330e+01 9.75428969e+00 3.74700346e+00 ================================================================================ VALGRIND OUTPUT ================================================================================ ==29223== Memcheck, a memory error detector ==29223== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==29223== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==29223== Command: python runner2.py Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_002 ==29223== ==29223== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==29223== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==29223== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==29223== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==29223== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==29223== by 0x4010732: call_init (dl-init.c:72) ==29223== by 0x4010732: _dl_init (dl-init.c:119) ==29223== by 0x40151FE: dl_open_worker (dl-open.c:522) ==29223== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==29223== by 0x40147C9: _dl_open (dl-open.c:605) ==29223== by 0x544CF95: dlopen_doit (dlopen.c:66) ==29223== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==29223== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==29223== by 0x544D734: _dlerror_run (dlerror.c:162) ==29223== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==29223== ==29223== ==29223== HEAP SUMMARY: ==29223== in use at exit: 4,625,794 bytes in 3,908 blocks ==29223== total heap usage: 119,921 allocs, 116,013 frees, 58,602,149 bytes allocated ==29223== ==29223== LEAK SUMMARY: ==29223== definitely lost: 0 bytes in 0 blocks ==29223== indirectly lost: 0 bytes in 0 blocks ==29223== possibly lost: 182,191 bytes in 111 blocks ==29223== still reachable: 4,443,603 bytes in 3,797 blocks ==29223== suppressed: 0 bytes in 0 blocks ==29223== Rerun with --leak-check=full to see details of leaked memory ==29223== ==29223== For counts of detected and suppressed errors, rerun with: -v ==29223== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2503 from 173) ================================================================================ 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.