!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_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 = 387.475543795 Forces: 1 -1.58135261e+01 -1.93175683e+01 -2.40759441e+01 2 -2.47360653e+00 -2.78223040e+00 -4.10396554e+01 3 -5.88135204e+00 -4.17950613e+01 -1.08226974e+01 4 -4.03558240e+01 3.48063790e+00 8.73169405e-01 5 5.22949867e+00 -2.63438667e+01 -2.21075994e+01 6 2.27298931e+01 -6.78145652e+00 -2.62792195e+01 7 2.38513410e+01 -2.97724276e+01 -1.55777690e+01 8 -9.45644707e+00 -3.15927038e+01 1.81385699e+00 9 -2.57354783e+01 4.33158399e-01 -3.25566197e+01 10 -1.94597289e+01 3.54788371e+01 -4.12308492e+01 11 -3.94874560e+01 -9.31169081e+00 -1.03510812e+01 12 -3.59067815e+01 2.28179725e+01 -3.49334064e+00 13 1.63050283e+01 -1.46886070e+01 -7.55729479e+01 14 2.73022142e+01 1.91915225e+01 -2.20606990e+01 15 7.48167647e+01 4.77246938e+00 -1.32883563e+01 16 7.30436033e+00 7.55245700e+01 -1.19130918e+00 17 -3.22800569e+01 -2.22206179e+01 -3.09553633e+00 18 -1.05357352e+00 -5.00754906e+00 8.00997217e+00 19 6.49500680e+00 -3.13415728e+01 3.27707086e+01 20 -2.95737022e+01 8.02116159e+00 2.56494889e+01 21 5.75857045e+00 -3.95295365e+01 1.73421567e+01 22 5.25000239e+01 -9.63630998e+00 6.32273695e+00 23 1.06585923e+01 -1.00895598e+01 1.75132745e+01 24 3.66667891e+00 -1.41058064e+01 4.82015691e+01 25 -4.73657592e+01 3.60118527e+00 2.56853002e+00 26 -9.03654651e+00 5.34508421e+01 6.80899401e+00 27 -1.03641565e+01 -1.42776150e+01 4.58579085e+01 28 -3.80978271e+01 2.34470137e+01 1.57613143e+01 29 1.87578599e+01 1.31923291e+01 2.89304549e+01 30 3.86358055e+01 3.41768399e+01 1.01230354e+01 31 3.28889716e+01 1.64396325e+00 4.09067283e+01 32 1.54412126e+01 2.93616773e+01 3.32897255e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Si (Configuration in file "config-T-Si.xyz") ----------------------------------------------------------------------------------------------------- Energy = 1116.7060405 Forces: 1 9.74299926e+00 -1.22275101e+01 1.05951238e+01 2 5.25048190e+00 7.62459181e+00 1.48182008e+01 3 -3.12510299e+00 1.56610136e+01 -6.19564444e+00 4 1.00965188e+01 2.57999133e+01 1.69898618e+01 5 -4.84972895e+00 1.67647613e+01 3.82224368e+00 6 -1.88331933e+01 2.06774221e+01 1.30068952e+00 7 -3.18591177e+01 7.09885680e+00 2.28344347e+00 8 -2.37776537e+01 -2.90193531e+01 9.20913161e+00 9 -1.21057143e+01 -4.06576455e+00 2.06745141e-01 10 6.03270958e-01 1.48099556e+00 2.12471194e+00 11 -3.45425805e+01 -2.63779446e+01 4.13352428e+00 12 -7.25187847e+00 -2.02597235e+01 7.67854696e+00 13 2.55977990e+01 -2.59601582e+01 -3.17326647e+01 14 1.30181167e+01 -1.93750672e+01 -2.20856926e+01 15 3.05477515e+01 6.58410014e+00 -1.10116966e+01 16 4.03769402e+00 2.85108820e+01 1.07973387e+01 17 7.18513428e+00 3.69682356e+00 -7.49511843e+00 18 2.04409634e+01 7.91774120e+00 -1.02306821e+01 19 1.70741356e+01 1.46200510e+01 1.26186564e+00 20 -1.97762487e+00 3.24520176e+01 -1.12983917e+01 21 -3.84067584e+00 8.94375100e+00 1.94295482e+01 22 3.28346786e+00 1.62104519e+01 -9.14006561e-01 23 -4.04531215e+01 -1.98954190e+01 -1.27950932e+01 24 1.25278677e+01 -9.16843915e+00 5.74034278e+00 25 -1.99107764e+00 -1.06176752e+01 -6.53326458e+00 26 1.20316223e+01 5.35753038e-01 1.19659684e+00 27 -3.38083701e+00 -1.98383972e+01 -1.90460291e+01 28 -3.87671652e+01 -2.82180388e+01 -1.39007108e+01 29 1.45469478e+01 -3.77404581e+00 2.73143397e+01 30 1.55035759e+01 -1.36199284e+00 1.25170444e+01 31 -3.42938979e+00 1.00084514e+01 1.61425370e+01 32 2.86965149e+01 5.57195191e+00 -1.43228415e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3232== Memcheck, a memory error detector ==3232== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3232== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==3232== Command: python runner2.py SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 ==3232== ==3232== Syscall param sched_getaffinity(mask) points to unaddressable byte(s) ==3232== at 0x4F3FF2F: sched_getaffinity@@GLIBC_2.3.4 (sched_getaffinity.c:36) ==3232== by 0x705438B: get_num_procs (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==3232== by 0x705447C: blas_get_cpu_number (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==3232== by 0x6E2C077: gotoblas_init (in /usr/local/lib/python2.7/dist-packages/numpy/.libs/libopenblasp-r0-8dca6697.3.0.dev.so) ==3232== by 0x4010732: call_init (dl-init.c:72) ==3232== by 0x4010732: _dl_init (dl-init.c:119) ==3232== by 0x40151FE: dl_open_worker (dl-open.c:522) ==3232== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==3232== by 0x40147C9: _dl_open (dl-open.c:605) ==3232== by 0x544CF95: dlopen_doit (dlopen.c:66) ==3232== by 0x4FA32DE: _dl_catch_exception (dl-error-skeleton.c:196) ==3232== by 0x4FA336E: _dl_catch_error (dl-error-skeleton.c:215) ==3232== by 0x544D734: _dlerror_run (dlerror.c:162) ==3232== Address 0x0 is not stack'd, malloc'd or (recently) free'd ==3232== ==3232== ==3232== HEAP SUMMARY: ==3232== in use at exit: 4,432,033 bytes in 3,981 blocks ==3232== total heap usage: 112,199 allocs, 108,218 frees, 57,567,964 bytes allocated ==3232== ==3232== LEAK SUMMARY: ==3232== definitely lost: 0 bytes in 0 blocks ==3232== indirectly lost: 0 bytes in 0 blocks ==3232== possibly lost: 182,191 bytes in 111 blocks ==3232== still reachable: 4,249,842 bytes in 3,870 blocks ==3232== suppressed: 0 bytes in 0 blocks ==3232== Rerun with --leak-check=full to see details of leaked memory ==3232== ==3232== For counts of detected and suppressed errors, rerun with: -v ==3232== ERROR SUMMARY: 1 errors from 1 contexts (suppressed: 2510 from 172) ================================================================================ 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.