Dear Juerg, <div><br></div><div>It shouldn't crash unless I used >3900MB. I'll try to increase the memory when submitting the job.</div><div>Sorry, about the files. I cannot attach the files I have copied them to this email. </div><div><br></div><div>Thanks a lot!</div><div><br></div><div>This is the input file: </div><div><p>&GLOBAL</p>
<p> PROJECT AMT</p>
<p> RUN_TYPE GEO_OPT</p>
<p> PRINT_LEVEL LOW</p>
<p>&END GLOBAL</p>
<p><br></p>
<p>&FORCE_EVAL</p>
<p> METHOD QS</p>
<p> &SUBSYS</p>
<p> &CELL</p>
<p> ABC 40 40 40</p>
<p> &END CELL</p>
<p> &COORD</p>
<p>C -6.42000 2.27900 47.86600</p><p>...</p></div><div><p> &END COORD</p>
<p> &KIND H</p>
<p> BASIS_SET DZVP-GTH-PADE</p>
<p> POTENTIAL GTH-PADE-q1</p>
<p> &END KIND</p>
<p> &KIND C</p>
<p> BASIS_SET DZVP-GTH-PADE</p>
<p> POTENTIAL GTH-PADE-q4</p>
<p> &END KIND</p>
<p> &KIND N</p>
<p> BASIS_SET DZVP-GTH-PADE</p>
<p> POTENTIAL GTH-PADE-q5</p>
<p> &END KIND</p>
<p> &KIND O</p>
<p> BASIS_SET DZVP-GTH-PADE</p>
<p> POTENTIAL GTH-PADE-q6</p>
<p> &END KIND</p>
<p> &KIND Fe</p>
<p> BASIS_SET DZV-GTH-PADE</p>
<p> POTENTIAL GTH-PADE-q16</p>
<p> &END KIND</p>
<p><br></p>
<p><br></p>
<p> &END SUBSYS</p>
<p> &DFT</p>
<p> CHARGE -2</p>
<p> BASIS_SET_FILE_NAME ./BASIS_SET</p>
<p> POTENTIAL_FILE_NAME ./POTENTIAL</p>
<p> &QS</p>
<p> EPS_DEFAULT 1.0E-7</p>
<p> &END QS</p>
<p> &MGRID</p>
<p> CUTOFF 200</p>
<p> NGRIDS 4</p>
<p> REL_CUTOFF 30</p>
<p> &END MGRID</p>
<p> &SCF</p>
<p> SCF_GUESS ATOMIC</p>
<p> EPS_SCF 1.0E-05</p>
<p> MAX_SCF 200</p>
<p> &DIAGONALIZATION T</p>
<p> ALGORITHM STANDARD</p>
<p> &END DIAGONALIZATION</p>
<p> &MIXING T</p>
<p> ALPHA 0.5</p>
<p> METHOD PULAY_MIXING</p>
<p> NPULAY 5</p>
<p> &END MIXING</p>
<p> &PRINT</p>
<p> &RESTART OFF</p>
<p> &END RESTART</p>
<p> &END PRINT</p>
<p> &END SCF</p>
<p> &XC</p>
<p> &XC_FUNCTIONAL PADE</p>
<p> &END XC_FUNCTIONAL</p>
<p> &END XC</p>
<p> &END DFT</p>
<p>&END FORCE_EVAL</p>
<p>&MOTION</p>
<p> &GEO_OPT</p>
<p> TYPE MINIMIZATION</p>
<p> MAX_DR 1.0E-03</p>
<p> MAX_FORCE 1.0E-03</p>
<p> RMS_DR 1.0E-03</p>
<p> RMS_FORCE 1.0E-03</p>
<p> MAX_ITER 200</p>
<p> OPTIMIZER CG</p>
<p> &CG</p>
<p> MAX_STEEP_STEPS 0</p>
<p> RESTART_LIMIT 9.0E-01</p>
<p> &END CG</p>
<p> &END GEO_OPT</p>
<p> &CONSTRAINT</p>
<p> &FIXED_ATOMS</p>
<p> COMPONENTS_TO_FIX XYZ</p>
<p> LIST 1</p>
<p> &END FIXED_ATOMS</p>
<p> &END CONSTRAINT</p>
<p>&END MOTION</p>
<br></div><div>And this is the output I get: </div><div><br></div><div><p>DBCSR| Multiplication driver BLAS</p>
<p> DBCSR| Multrec recursion limit 512</p>
<p> DBCSR| Multiplication stack size 1000</p>
<p> DBCSR| Maximum elements for images UNLIMITED</p>
<p> DBCSR| Multiplicative factor virtual images 1</p>
<p> DBCSR| Multiplication size stacks 3</p>
<p> DBCSR| Number of 3D layers SINGLE</p>
<p> DBCSR| Use MPI memory allocation T</p>
<p> DBCSR| Use RMA algorithm F</p>
<p> DBCSR| Use Communication thread T</p>
<p> DBCSR| Communication thread load 87</p>
<p><br></p>
<p><br></p>
<p> **** **** ****** ** PROGRAM STARTED AT 2021-03-24 14:18:50.840</p>
<p> ***** ** *** *** ** PROGRAM STARTED ON pirineus29</p>
<p> ** **** ****** PROGRAM STARTED BY ubafar01</p>
<p> ***** ** ** ** ** PROGRAM PROCESS ID 35914</p>
<p> **** ** ******* ** PROGRAM STARTED IN /tmp/ubafar01/1736286</p>
<p><br></p>
<p> CP2K| version string: CP2K version 7.0 (Development Version)</p>
<p> CP2K| source code revision number:</p>
<p> CP2K| cp2kflags: libint fftw3 parallel mpi3 scalapack libderiv_max_am1=5 libint</p>
<p> CP2K| _max_am=5 max_contr=4 mkl</p>
<p> CP2K| is freely available from https://www.cp2k.org/</p>
<p> CP2K| Program compiled at Thu Jun 14 14:14:04 CEST 2018</p>
<p> CP2K| Program compiled on pirineus1</p>
<p> CP2K| Program compiled for Linux-x86-64-intel</p>
<p> CP2K| Data directory path /prod/apps/cp2k/src/cp2k-6.1/cp2k/data</p>
<p> CP2K| Input file name AMT.inp</p>
<p><br></p>
<p> GLOBAL| Force Environment number 1</p>
<p> GLOBAL| Basis set file name ./BASIS_SET</p>
<p> GLOBAL| Potential file name ./POTENTIAL</p>
<p> GLOBAL| MM Potential file name MM_POTENTIAL</p>
<p> GLOBAL| Coordinate file name __STD_INPUT__</p>
<p> GLOBAL| Method name CP2K</p>
<p> GLOBAL| Project name AMT</p>
<p> GLOBAL| Preferred FFT library FFTW3</p>
<p> GLOBAL| Preferred diagonalization lib. SL</p>
<p> GLOBAL| Run type GEO_OPT</p>
<p> GLOBAL| All-to-all communication in single precision F</p>
<p> GLOBAL| FFTs using library dependent lengths F</p>
<p> GLOBAL| Global print level LOW</p>
<p> GLOBAL| Total number of message passing processes 1</p>
<p> GLOBAL| Number of threads for this process 1</p>
<p> GLOBAL| This output is from process 0</p>
<p> GLOBAL| CPU model name : Intel(R) Xeon(R) Platinum 8168 CPU @ 2.70GHz</p>
<p><br></p>
<p> MEMORY| system memory details [Kb]</p>
<p> MEMORY| rank 0 min max average</p>
<p> MEMORY| MemTotal 196510368 196510368 196510368 196510368</p>
<p> MEMORY| MemFree 127368532 127368532 127368532 127368532</p>
<p> MEMORY| Buffers 347976 347976 347976 347976</p>
<p> MEMORY| Cached 46386224 46386224 46386224 46386224</p>
<p> MEMORY| Slab 1120960 1120960 1120960 1120960</p>
<p> MEMORY| SReclaimable 827652 827652 827652 827652</p>
<p> MEMORY| MemLikelyFree 174930384 174930384 174930384 174930384</p>
<p><br></p>
<p><br></p>
<p> GENERATE| Preliminary Number of Bonds generated: 0</p>
<p> GENERATE| Achieved consistency in connectivity generation.</p>
<p><br></p>
<p> *******************************************************************************</p>
<p> *******************************************************************************</p>
<p> ** **</p>
<p> ** ##### ## ## **</p>
<p> ** ## ## ## ## ## **</p>
<p> ** ## ## ## ###### **</p>
<p> ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **</p>
<p> ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **</p>
<p> ** ## ## ## ## ## ## ## #### ### ## ###### ###### **</p>
<p> ** ## ### ## ## ## ## ## ## ## ## ## ## **</p>
<p> ** ####### ##### ## ##### ## ## #### ## ##### ## **</p>
<p> ** ## ## **</p>
<p> ** **</p>
<p> ** ... make the atoms dance **</p>
<p> ** **</p>
<p> ** Copyright (C) by CP2K developers group (2000 - 2018) **</p>
<p> ** **</p>
<p> *******************************************************************************</p>
<p> TOTAL NUMBERS AND MAXIMUM NUMBERS</p>
<p><br></p>
<p> Total number of - Atomic kinds: 5</p>
<p> - Atoms: 91</p>
<p> - Shell sets: 181</p>
<p> - Shells: 381</p>
<p> - Primitive Cartesian functions: 456</p>
<p> - Cartesian basis functions: 939</p>
<p> - Spherical basis functions: 885</p>
<p><br></p>
<p> Maximum angular momentum of- Orbital basis functions: 2</p>
<p> - Local part of the GTH pseudopotential: 2</p>
<p> - Non-local part of the GTH pseudopotential: 3</p>
<p><br></p>
<p><br></p>
<p> SCF PARAMETERS Density guess: ATOMIC</p>
<p> --------------------------------------------------------</p>
<p> max_scf: 200</p>
<p> max_scf_history: 0</p>
<p> max_diis: 4</p>
<p> --------------------------------------------------------</p>
<p> eps_scf: 1.00E-05</p>
<p> eps_scf_history: 0.00E+00</p>
<p> eps_diis: 1.00E-01</p>
<p> eps_eigval: 1.00E-05</p>
<p> --------------------------------------------------------</p>
<p> level_shift [a.u.]: 0.00</p>
<p> --------------------------------------------------------</p>
<p> Mixing method: PULAY_MIXING</p>
<p> charge density mixing in g-space</p>
<p> --------------------------------------------------------</p>
<p> No outer SCF</p>
</div><div><br></div><div><br></div><div>Salome<br><br></div>