Hi, All,<div><br></div><div>I am currently running QMMM, after running around 1ps, I got an error:</div><div><br></div><div><p>Electronic density on regular grids: -437.0000000690 -0.0000000690</p>
<p> Core density on regular grids: 436.9999999728 -0.0000000272</p>
<p> Total charge density on r-space grids: -0.0000000963</p>
<p> Total charge density g-space grids: -0.0000000963</p>
<p><br></p>
<p> Overlap energy of the core charge distribution: 0.00002152846239</p>
<p> Self energy of the core charge distribution: -1730.36459855422800</p>
<p> Core Hamiltonian energy: 521.84418091843054</p>
<p> Hartree energy: 708.65108722044795</p>
<p> Exchange-correlation energy: -198.54630450207407</p>
<p> QM/MM Electrostatic energy: -19.29776753486263</p>
<p><br></p>
<p> Total energy: -717.71338092382382</p>
<p><br></p>
<p> outer SCF iter = 1 RMS gradient = 0.18E-05 energy = -717.7133809238</p>
<p> outer SCF loop converged in 1 iterations or 11 steps</p>
<p><br></p>
<p><br></p>
<p> Integrated absolute spin density : 1.1166515031</p>
<p> Ideal and single determinant S**2 : 0.750000 0.752087</p>
<p><br></p>
<p> ENERGY| Total FORCE_EVAL ( QMMM ) energy [a.u.]: 6903.310922085796847</p>
<p><br></p>
<p> MD| ***************************************************************************</p>
<p> MD| Step number 1</p>
<p> MD| Time [fs] 0.500000</p>
<p> MD| Conserved quantity [hartree] 0.514166670993E+08</p>
<p> MD| ---------------------------------------------------------------------------</p>
<p> MD| Instantaneous Averages</p>
<p> MD| CPU time per MD step [s] 52.476677 52.476677</p>
<p> MD| Energy drift per atom [K] 0.346973799132E+09 0.000000000000E+00</p>
<p> MD| Potential energy [hartree] 0.690331092209E+04 0.690331092209E+04</p>
<p> MD| Total kinetic energy [hartree] 0.182115749305E+08 0.182115749305E+08</p>
<p> MD| QM kinetic energy [hartree] 0.194162984435E+00 0.194162984435E+00</p>
<p> MD| Total temperature [K] 81935324.620015 81935324.620015</p>
<p> MD| QM temperature [K] 252.311720 252.311720</p>
<p> MD| Pressure [bar] 1.147308181812E+09 1.147308181812E+09</p>
<p> MD| Barostat temperature [K] 2.016465655348E+13 2.016465655348E+13</p>
<p> MD| Cell volume [bohr^3] 3.113633292687E+06 3.113633292687E+06</p>
<p> MD| Cell volume [ang^3] 4.613928450567E+05 4.613928450567E+05</p>
<p> MD| ---------------------------------------------------------------------------</p>
<p> MD| Cell lengths [bohr] 1.53354261E+02 1.53501064E+02 1.32269656E+02</p>
<p> MD| Cell lengths [ang] 8.11515798E+01 8.12292647E+01 6.99940873E+01</p>
<p> MD| Average cell lengths [bohr] 1.53354261E+02 1.53501064E+02 1.32269656E+02</p>
<p> MD| Average cell lengths [ang] 8.11515798E+01 8.12292647E+01 6.99940873E+01</p>
<p> MD| ***************************************************************************</p>
<p><br></p>
<p> *******************************************************************************</p>
<p> * ___ *</p>
<p> * / \ *</p>
<p> * [ABORT] *</p>
<p> * \___/ CPASSERT failed *</p>
<p> * | *</p>
<p> * O/| *</p>
<p> * /| | *</p>
<p> * / \ pw_env/cp_spline_utils.F:210 *</p>
<p> *******************************************************************************</p>
I checked my structure, I did not find weird conformation.</div><div><br></div><div>Did anyone have similar problems?</div><div><br></div><div>Thanks</div>