!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 and Daniel S. Karls ----------------------------------------------------------------------------------------------------- Results for KIM Model : MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000 Supported species : Al Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Al (Configuration in file "config-F-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37.0343903572756 Forces: 1 -2.94633600e+00 -6.33490275e+00 -6.61381470e+00 2 -3.22862411e+00 3.18966709e+00 -7.55103302e+00 3 3.15553206e+00 -5.92257540e+00 -1.19266467e+00 4 -6.54806779e+00 3.67516495e+00 2.97375812e+00 5 -1.50577988e+00 -1.06360721e+01 -3.27817180e+00 6 7.08828169e+00 3.77271220e+00 -7.47684462e+00 7 4.06432923e+00 -1.58013676e+01 -9.87065696e+00 8 -6.62135481e+00 -5.60609254e+00 -8.18855059e-01 9 -6.60774058e+00 -4.57460104e+00 -1.01845110e+01 10 -6.89575301e+00 1.87715321e+01 -2.04371109e+01 11 -6.88547779e+00 -1.50096904e+01 5.39455712e+00 12 -9.04646747e+00 1.12066438e+01 1.22246653e+00 13 9.34508658e+00 -7.93450838e+00 -2.07805885e+01 14 3.86306715e+00 5.85046871e+00 -4.18968296e+00 15 1.60621469e+01 -1.60071252e+00 -1.23064475e+00 16 9.03889742e+00 1.59334423e+01 1.13171197e+01 17 -1.09123290e+01 -6.75801182e+00 -3.83656149e+00 18 1.22737104e+00 1.02674716e+01 -1.06042234e+01 19 1.72096758e+00 -1.59478435e+01 1.00408124e+01 20 -8.22321188e+00 5.51021569e+00 8.03664654e+00 21 -6.90780702e+00 -1.06411328e+01 3.71407212e+00 22 1.59831730e+01 1.35659055e+01 1.09870984e+01 23 3.59402956e+00 -2.05362633e+00 5.49713552e+00 24 7.67517864e+00 3.94124132e+00 9.99101910e+00 25 -7.57021929e+00 -4.52489089e+00 3.16710488e+00 26 -4.39038055e+00 1.27195727e+01 -1.35669018e+00 27 5.70985847e+00 -1.78133765e+01 9.61631588e+00 28 -1.67946013e+01 1.46611917e+01 5.37599006e+00 29 -2.94642515e+00 -5.29201785e+00 3.01054075e+00 30 6.89857312e+00 9.90616422e+00 -1.41914186e+00 31 8.35020763e+00 -7.27747542e+00 8.83088837e+00 32 4.25387550e+00 1.07575041e+01 1.16656705e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Al (Configuration in file "config-T-Al.xyz") ----------------------------------------------------------------------------------------------------- Energy = 37.0343903572756 Forces: 1 -2.94633600e+00 -6.33490275e+00 -6.61381470e+00 2 -3.22862411e+00 3.18966709e+00 -7.55103302e+00 3 3.15553206e+00 -5.92257540e+00 -1.19266467e+00 4 -6.54806779e+00 3.67516495e+00 2.97375812e+00 5 -1.50577988e+00 -1.06360721e+01 -3.27817180e+00 6 7.08828169e+00 3.77271220e+00 -7.47684462e+00 7 4.06432923e+00 -1.58013676e+01 -9.87065696e+00 8 -6.62135481e+00 -5.60609254e+00 -8.18855059e-01 9 -6.60774058e+00 -4.57460104e+00 -1.01845110e+01 10 -6.89575301e+00 1.87715321e+01 -2.04371109e+01 11 -6.88547779e+00 -1.50096904e+01 5.39455712e+00 12 -9.04646747e+00 1.12066438e+01 1.22246653e+00 13 9.34508658e+00 -7.93450838e+00 -2.07805885e+01 14 3.86306715e+00 5.85046871e+00 -4.18968296e+00 15 1.60621469e+01 -1.60071252e+00 -1.23064475e+00 16 9.03889742e+00 1.59334423e+01 1.13171197e+01 17 -1.09123290e+01 -6.75801182e+00 -3.83656149e+00 18 1.22737104e+00 1.02674716e+01 -1.06042234e+01 19 1.72096758e+00 -1.59478435e+01 1.00408124e+01 20 -8.22321188e+00 5.51021569e+00 8.03664654e+00 21 -6.90780702e+00 -1.06411328e+01 3.71407212e+00 22 1.59831730e+01 1.35659055e+01 1.09870984e+01 23 3.59402956e+00 -2.05362633e+00 5.49713552e+00 24 7.67517864e+00 3.94124132e+00 9.99101910e+00 25 -7.57021929e+00 -4.52489089e+00 3.16710488e+00 26 -4.39038055e+00 1.27195727e+01 -1.35669018e+00 27 5.70985847e+00 -1.78133765e+01 9.61631588e+00 28 -1.67946013e+01 1.46611917e+01 5.37599006e+00 29 -2.94642515e+00 -5.29201785e+00 3.01054075e+00 30 6.89857312e+00 9.90616422e+00 -1.41914186e+00 31 8.35020763e+00 -7.27747542e+00 8.83088837e+00 32 4.25387550e+00 1.07575041e+01 1.16656705e+01 MONOATOMIC STRUCTURE (pbc=False)-- Species = Ni (Configuration in file "config-F-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.2181734124897 Forces: 1 -2.52202851e+00 -3.27271218e+00 -4.41526948e+00 2 -2.13162914e+01 2.21725924e+01 -2.07926362e+01 3 -1.73748834e+01 -1.95958124e+01 6.06294822e+00 4 -6.35482561e+00 2.67840253e-01 4.13874133e+00 5 2.36018376e+01 -3.27362433e+01 -9.08291315e+00 6 4.62712628e+00 3.35140122e+00 -8.73664750e+00 7 3.38148106e+00 -7.94828084e+00 3.69076537e+00 8 6.07832960e+00 1.31129422e+01 1.68043024e+00 9 -3.76907514e+00 -3.94235294e-01 -3.15178498e+00 10 -8.90958090e+00 6.50478351e+00 -9.21436966e+00 11 -2.68431009e+00 3.23518602e+00 -4.57272530e+00 12 -4.62575246e+00 1.09228182e+01 -8.67113728e+00 13 5.09963192e+00 -8.58316929e+00 -1.00889015e+01 14 4.32401892e+00 1.53516058e+00 -3.67099481e+00 15 9.63626846e+00 3.70338568e+00 -1.26171485e+01 16 4.94193178e+00 1.15860701e+01 1.17026200e+01 17 -9.32414195e+00 -7.69273078e+00 -9.16466276e+00 18 -5.26746032e+00 2.01334630e+01 4.35121595e+00 19 1.03842282e+01 -1.59665996e+01 1.76552682e+01 20 -1.57650750e+01 1.59454718e+01 5.01089082e+00 21 1.45648776e+01 -1.91397319e+01 -1.35042208e+00 22 4.13267965e+00 -4.03983716e+00 1.54410916e+01 23 6.86321573e+00 -7.17402034e+00 2.07295708e-01 24 -1.23086249e+01 -3.63177867e+00 5.81283311e+00 25 -6.54118754e+00 -1.12601410e+01 8.96393996e+00 26 1.04451282e+01 7.63228097e+00 -5.55568156e+00 27 -1.88597408e+00 4.13362331e+00 8.27071333e+00 28 -6.93209448e+00 6.19123756e-01 9.01417974e+00 29 -8.74381887e+00 -1.02948039e+01 3.67045004e+00 30 1.68803300e+01 1.67614891e+01 4.61985738e+00 31 9.58752270e+00 9.02150025e+00 -1.34030392e+00 32 -2.23483236e-01 1.09096428e+00 2.13235762e+00 MONOATOMIC STRUCTURE (pbc=True)-- Species = Ni (Configuration in file "config-T-Ni.xyz") ----------------------------------------------------------------------------------------------------- Energy = -33.2181734124897 Forces: 1 -2.52202851e+00 -3.27271218e+00 -4.41526948e+00 2 -2.13162914e+01 2.21725924e+01 -2.07926362e+01 3 -1.73748834e+01 -1.95958124e+01 6.06294822e+00 4 -6.35482561e+00 2.67840253e-01 4.13874133e+00 5 2.36018376e+01 -3.27362433e+01 -9.08291315e+00 6 4.62712628e+00 3.35140122e+00 -8.73664750e+00 7 3.38148106e+00 -7.94828084e+00 3.69076537e+00 8 6.07832960e+00 1.31129422e+01 1.68043024e+00 9 -3.76907514e+00 -3.94235294e-01 -3.15178498e+00 10 -8.90958090e+00 6.50478351e+00 -9.21436966e+00 11 -2.68431009e+00 3.23518602e+00 -4.57272530e+00 12 -4.62575246e+00 1.09228182e+01 -8.67113728e+00 13 5.09963192e+00 -8.58316929e+00 -1.00889015e+01 14 4.32401892e+00 1.53516058e+00 -3.67099481e+00 15 9.63626846e+00 3.70338568e+00 -1.26171485e+01 16 4.94193178e+00 1.15860701e+01 1.17026200e+01 17 -9.32414195e+00 -7.69273078e+00 -9.16466276e+00 18 -5.26746032e+00 2.01334630e+01 4.35121595e+00 19 1.03842282e+01 -1.59665996e+01 1.76552682e+01 20 -1.57650750e+01 1.59454718e+01 5.01089082e+00 21 1.45648776e+01 -1.91397319e+01 -1.35042208e+00 22 4.13267965e+00 -4.03983716e+00 1.54410916e+01 23 6.86321573e+00 -7.17402034e+00 2.07295708e-01 24 -1.23086249e+01 -3.63177867e+00 5.81283311e+00 25 -6.54118754e+00 -1.12601410e+01 8.96393996e+00 26 1.04451282e+01 7.63228097e+00 -5.55568156e+00 27 -1.88597408e+00 4.13362331e+00 8.27071333e+00 28 -6.93209448e+00 6.19123756e-01 9.01417974e+00 29 -8.74381887e+00 -1.02948039e+01 3.67045004e+00 30 1.68803300e+01 1.67614891e+01 4.61985738e+00 31 9.58752270e+00 9.02150025e+00 -1.34030392e+00 32 -2.23483236e-01 1.09096428e+00 2.13235762e+00 MIXED STRUCTURE (pbc=False)-- Species = Al Ni (Configuration in file "config-F-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 155.21414662512336 Forces: 1 -7.06775608e+00 -2.75746964e+01 -2.77667844e+01 2 -2.76332385e+01 -1.25628947e+01 -3.38507078e+01 3 -4.24439663e+00 -3.83824137e+01 1.18075370e+01 4 -1.68608197e+01 1.74669530e+01 2.84069361e+01 5 2.81939230e+00 -8.68373920e+00 -1.36638011e+01 6 2.27410172e+01 -5.10756579e+00 -1.53673912e+01 7 1.31363517e+01 -3.07731766e+01 -1.60044873e+01 8 -9.42514053e+00 1.30293546e+01 6.30580837e+00 9 -1.70711094e+01 -1.08178892e+01 -1.93759392e+01 10 -1.53043252e+01 2.15136609e+01 -4.35061094e+01 11 -2.60975260e+01 -2.83766115e+01 2.01846933e+01 12 -7.22807390e+00 1.26847729e+01 9.17942819e+00 13 1.33544407e+01 5.05756249e+01 -1.90115373e+01 14 4.64323413e+00 2.59105507e+00 -3.85974253e+00 15 1.61000283e+01 5.35148982e+00 3.48398983e+00 16 5.54413955e+01 2.29660002e+01 2.60543959e+01 17 -1.70038156e+01 -2.35890572e+01 -3.09100266e+00 18 2.99176872e+01 5.37128803e+01 -6.77717031e+00 19 -1.83166754e+01 -3.50889475e+01 3.38988335e+00 20 -2.36917724e+01 -5.51023352e+00 4.01893326e+01 21 1.39330490e+01 -4.83463499e+01 3.03631601e+01 22 2.57751395e+01 3.02850433e+01 1.10609438e+01 23 2.00738879e+00 -9.97336249e+00 4.72534244e+00 24 6.68247059e+00 4.29972661e+00 -5.21889593e+00 25 -3.29367344e+01 1.41825939e+01 -3.47765242e+01 26 -1.89209034e+01 1.56465384e+01 -1.00352292e+01 27 1.29785993e+01 4.57575483e+00 2.48295233e+01 28 -1.27230964e+01 9.09809160e+00 8.47145137e+00 29 -2.28808480e+00 -2.61442039e-01 -1.19627433e+01 30 7.40349601e+00 1.84018136e+01 -2.29990202e+01 31 2.75817611e+01 -2.05378854e+01 4.33910584e+01 32 2.29801720e+00 9.20491107e+00 1.54236020e+01 MIXED STRUCTURE (pbc=True)-- Species = Al Ni (Configuration in file "config-T-AlNi.xyz") ----------------------------------------------------------------------------------------------------- Energy = 192.00194508081475 Forces: 1 -5.43953627e+00 -1.36662588e+01 -2.83011025e+01 2 -2.46317789e+01 -1.33757737e+01 -2.45110634e+01 3 -1.69658363e+01 -2.49810165e+01 -1.88513507e+00 4 9.77039589e+00 2.43769519e+00 3.35160641e+01 5 -2.25008725e+00 4.83739153e+00 6.15424641e+00 6 1.23010854e+01 -1.36211746e+01 3.43411957e+00 7 5.00664146e+00 -1.06472607e+01 -1.50381754e+01 8 -9.39849949e+00 1.32528499e+01 6.58354970e+00 9 -9.81033676e+00 -3.55746847e+00 -1.13346113e+01 10 -2.22423969e+01 2.14921297e+01 -1.84581188e+01 11 -2.66798878e+01 -2.71695503e+01 1.96740082e+01 12 9.31462633e-01 6.53274927e-01 1.95739016e+01 13 1.22651296e+01 4.86208887e+01 -1.54020583e+01 14 -2.57125852e+00 -1.12483408e+01 -5.37027187e+00 15 -1.39560344e+00 1.23900572e+01 -1.26689244e+00 16 6.83903068e+01 -7.42468037e-01 1.83635290e+01 17 -6.05349727e+00 -2.13813371e+01 -2.94753230e+00 18 3.01647998e+01 5.53446234e+01 -6.81602097e+00 19 -1.80359650e+01 -2.94767279e+01 3.90322108e+00 20 -2.43862277e+01 -1.11451685e+01 2.47648889e+01 21 1.18649488e+01 -4.02757858e+01 2.79048685e+01 22 1.59039688e+01 3.52009489e+01 4.23266958e+00 23 1.32704218e+01 -5.43700649e+00 -1.48351479e+01 24 6.62523518e+00 7.01747165e+00 -1.25279158e+01 25 -2.43655652e+01 9.34009380e+00 -3.55165097e+01 26 -1.35873404e+01 1.35219322e+01 -1.01510297e+01 27 4.40350618e+00 7.66763020e+00 2.31145317e+01 28 -7.74925198e+00 -1.82478311e+00 1.00232442e+01 29 -3.22129053e+00 -3.35922862e-01 -1.29527647e+01 30 6.60781716e+00 1.38182592e+01 -2.13874186e+01 31 2.68647562e+01 -1.06324106e+01 3.08835655e+01 32 -5.58611588e+00 -6.07679196e+00 6.57536062e+00 ERROR: Unable to perform verification check. Message = Failed to run valgrind; check that it is installed.