Dear cp2k users and developers,<div> When I use cp2k.popt to run MD tasks, It always give me this error"Cholesky decomposition failed. Matrix ill conditioned ? ". Can you give me a suggestion on how to solve this error. The input and output files are listed as follow. I use centos 8.3 and cp2k-8.1.</div><div> Thank you in advance.</div><div><br></div><div>The follow is output file:</div><div> DBCSR| CPU Multiplication driver XSMM</div><div> DBCSR| Multrec recursion limit 512</div><div> DBCSR| Multiplication stack size 1000</div><div> DBCSR| Maximum elements for images UNLIMITED</div><div> DBCSR| Multiplicative factor virtual images 1</div><div> DBCSR| Use multiplication densification T</div><div> DBCSR| Multiplication size stacks 3</div><div> DBCSR| Use memory pool for CPU allocation F</div><div> DBCSR| Number of 3D layers SINGLE</div><div> DBCSR| Use MPI memory allocation F</div><div> DBCSR| Use RMA algorithm F</div><div> DBCSR| Use Communication thread T</div><div> DBCSR| Communication thread load 87</div><div> DBCSR| MPI: My node id 0</div><div> DBCSR| MPI: Number of nodes 12</div><div> DBCSR| OMP: Current number of threads 1</div><div> DBCSR| OMP: Max number of threads 1</div><div> DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00</div><div><br></div><div><br></div><div> **** **** ****** ** PROGRAM STARTED AT 2021-03-19 22:03:08.501</div><div> ***** ** *** *** ** PROGRAM STARTED ON localhost.localdomain</div><div> ** **** ****** PROGRAM STARTED BY root</div><div> ***** ** ** ** ** PROGRAM PROCESS ID 64904</div><div> **** ** ******* ** PROGRAM STARTED IN /tangshuai/inputfile/water_AIMD</div><div><br></div><div> CP2K| version string: CP2K version 8.1</div><div> CP2K| source code revision number: git:0b61f2f</div><div> CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm plume</div><div> CP2K| d2 spglib mkl libvori libbqb</div><div> CP2K| is freely available from https://www.cp2k.org/</div><div> CP2K| Program compiled at 2021年 03月 18日星期四 20:58:14 CST</div><div> CP2K| Program compiled on localhost.localdomain</div><div> CP2K| Program compiled for local</div><div> CP2K| Data directory path /tangshuai/cp2k-8.1/date</div><div> CP2K| Input file name spc216.inp</div><div><br></div><div> GLOBAL| Force Environment number 1</div><div> GLOBAL| Basis set file name BASIS_SET</div><div> GLOBAL| Potential file name POTENTIAL</div><div> GLOBAL| MM Potential file name MM_POTENTIAL</div><div> GLOBAL| Coordinate file name __STD_INPUT__</div><div> GLOBAL| Method name CP2K</div><div> GLOBAL| Project name spc216</div><div> GLOBAL| Preferred FFT library FFTW3</div><div> GLOBAL| Preferred diagonalization lib. ELPA</div><div> GLOBAL| Run type MD</div><div> GLOBAL| All-to-all communication in single precision F</div><div> GLOBAL| FFTs using library dependent lengths F</div><div> GLOBAL| Global print level LOW</div><div> GLOBAL| MPI I/O enabled T</div><div> GLOBAL| Total number of message passing processes 12</div><div> GLOBAL| Number of threads for this process 1</div><div> GLOBAL| This output is from process 0</div><div> GLOBAL| CPU model name Intel(R) Xeon(R) CPU X5650 @ 2.67GHz</div><div> GLOBAL| CPUID 0</div><div> GLOBAL| Compiled for CPUID 1000</div><div><br></div><div> MEMORY| system memory details [Kb]</div><div> MEMORY| rank 0 min max average</div><div> MEMORY| MemTotal 16381804 16381804 16381804 16381804</div><div> MEMORY| MemFree 9823960 9823960 9823960 9823960</div><div> MEMORY| Buffers 2540 2540 2540 2540</div><div> MEMORY| Cached 2972888 2972888 2972888 2972888</div><div> MEMORY| Slab 561124 561124 561124 561124</div><div> MEMORY| SReclaimable 186368 186368 186368 186368</div><div> MEMORY| MemLikelyFree 12985756 12985756 12985756 12985756</div><div><br></div><div><br></div><div> GENERATE| Preliminary Number of Bonds generated: 0</div><div> GENERATE| Achieved consistency in connectivity generation.</div><div><br></div><div> *** WARNING in qs_kind_types.F:2026 :: Information provided in the input ***</div><div> *** file regarding BASIS for KIND <O> will be ignored! ***</div><div><br></div><div><br></div><div> *** WARNING in qs_kind_types.F:2026 :: Information provided in the input ***</div><div> *** file regarding BASIS for KIND <H> will be ignored! ***</div><div><br></div><div><br></div><div><br></div><div> ##### ##### # ####### ###### </div><div> # # # # # # # # </div><div> # # # # ## ## # # # </div><div> # # ##### # ## ## # ###### </div><div> # # # # # ### # # # </div><div> # # # # # ## ## # # # </div><div> #### # ##### # ## ## # ###### </div><div> </div><div> Version 1.0 </div><div> J. Hutter and A. Hehn </div><div> </div><div><br></div><div><br></div><div> EWALD| Summation is done by: SPME</div><div> EWALD| Alpha parameter [ ANGSTROM^-1] 1.8897</div><div> EWALD| Real Space Cutoff [ ANGSTROM] 1.7854</div><div> EWALD| G-space max. Miller index 125 125 125</div><div> EWALD| Spline interpolation order 6</div><div><br></div><div><br></div><div> TOTAL NUMBERS AND MAXIMUM NUMBERS</div><div><br></div><div> Total number of - Atomic kinds: 2</div><div> - Atoms: 648</div><div> - Shell sets: 1296</div><div> - Shells: 1296</div><div> - Primitive Cartesian functions: 9504</div><div> - Cartesian basis functions: 1728</div><div> - Spherical basis functions: 1728</div><div><br></div><div> Maximum angular momentum of the orbital basis functions: 1</div><div><br></div><div><br></div><div> SCF PARAMETERS Density guess: ATOMIC</div><div> --------------------------------------------------------</div><div> max_scf: 200</div><div> max_scf_history: 0</div><div> max_diis: 4</div><div> --------------------------------------------------------</div><div> eps_scf: 1.00E-05</div><div> eps_scf_history: 0.00E+00</div><div> eps_diis: 1.00E-01</div><div> eps_eigval: 1.00E-05</div><div> --------------------------------------------------------</div><div> level_shift [a.u.]: 0.00</div><div> --------------------------------------------------------</div><div> No outer SCF</div><div><br></div><div> MD_PAR| Molecular dynamics protocol (MD input parameters)</div><div> MD_PAR| Ensemble type NVT</div><div> MD_PAR| Number of time steps 200</div><div> MD_PAR| Time step [fs] 1.000000</div><div> MD_PAR| Temperature [K] 298.150000</div><div> MD_PAR| Temperature tolerance [K] 0.000000</div><div> MD_PAR| Print MD information every 1 step(s)</div><div> MD_PAR| File type Print frequency [steps] File names</div><div> MD_PAR| Coordinates 1 spc216-pos-1.xyz</div><div> MD_PAR| Velocities 1 spc216-vel-1.xyz</div><div> MD_PAR| Energies 1 spc216-1.ener</div><div> MD_PAR| Dump 10 spc216-1.restart</div><div><br></div><div> ROT| Rotational analysis information</div><div> ROT| Principal axes and moments of inertia [a.u.]</div><div> ROT| 1 2 3</div><div> ROT| Eigenvalues 1.39507247992E+09 1.48002146529E+09 1.51111924487E+09</div><div> ROT| x -0.504874912862 -0.790021985783 -0.347802507671</div><div> ROT| y 0.564873449390 -0.607055622662 0.558928848037</div><div> ROT| z -0.652701546295 0.085724751234 0.752749598797</div><div> ROT| Number of rotovibrational vectors 6</div><div><br></div><div> DOF| Calculation of degrees of freedom</div><div> DOF| Number of atoms 648</div><div> DOF| Number of intramolecular constraints 0</div><div> DOF| Number of intermolecular constraints 0</div><div> DOF| Invariants (translations + rotations) 3</div><div> DOF| Degrees of freedom 1941</div><div><br></div><div> DOF| Restraints information</div><div> DOF| Number of intramolecular restraints 0</div><div> DOF| Number of intermolecular restraints 0</div><div><br></div><div> THERMOSTAT| Thermostat information for PARTICLES</div><div> THERMOSTAT| Type of thermostat Canonical Sampling/Velocity Rescaling</div><div> THERMOSTAT| CSVR time constant [fs] 200.000000</div><div> THERMOSTAT| Initial kinetic energy 0.000000000000E+00</div><div> THERMOSTAT| End of thermostat information for PARTICLES</div><div><br></div><div> MD_VEL| Velocities initialization</div><div> MD_VEL| Initial temperature [K] 298.150000</div><div> MD_VEL| COM velocity -0.0000000000 0.0000000000 -0.0000000000</div><div><br></div><div> Number of electrons: 1728</div><div> Number of occupied orbitals: 864</div><div> Number of molecular orbitals: 864</div><div><br></div><div> Number of orbital functions: 1728</div><div> Number of independent orbital functions: 1728</div><div><br></div><div> Extrapolation method: initial_guess</div><div><br></div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> ----------------------------------- OT ---------------------------------------</div><div> Minimizer : DIIS : direct inversion</div><div> in the iterative subspace</div><div> using 7 DIIS vectors</div><div> safer DIIS on</div><div> Preconditioner : FULL_SINGLE_INVERSE : inversion of </div><div> H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T</div><div> Precond_solver : DEFAULT</div><div> stepsize : 0.08000000 energy_gap : 0.08000000</div><div> eps_taylor : 0.10000E-15 max_taylor : 4</div><div> ----------------------------------- OT ---------------------------------------</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ Cholesky decomposition failed. Matrix ill conditioned ? *</div><div> * | *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ cp_dbcsr_cholesky.F:120 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div> 12 cp_dbcsr_cholesky_decompose</div><div> 11 qs_ot_get_derivative</div><div> 10 ot_mini</div><div> 9 ot_scf_mini</div><div> 8 qs_scf_loop_do_ot</div><div> 7 qs_scf_new_mos</div><div> 6 scf_env_do_scf_inner_loop</div><div> 5 scf_env_do_scf</div><div> 4 qs_energies</div><div> 3 qs_forces</div><div> 2 qs_mol_dyn_low</div><div> 1 CP2K</div>