Thanks a lot Juerg, <div> </div><div>It was a memory problem indeed. I have reduced the BOX and the CUTOFF and it seems to work. </div><div> </div><div> </div><div>Salome</div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 24 March 2021 at 15:07:46 UTC+1 jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi there are several parts of your input that can be improved, but for a system of your size: Box 40 40 40 Angstrom with CUTOFF 200 1000 basis function you need approx. 20 GBytes of memory. So my guess is still lack of memory. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "<a href data-email-masked rel="nofollow">salo...@gmail.com</a>" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 03/24/2021 02:44PM Subject: Re: [CP2K:14997] QM geometry optimisation on a Transition Metal (Fe2+) Dear Juerg, It shouldn't crash unless I used >3900MB. I'll try to increase the memory when submitting the job. Sorry, about the files. I cannot attach the files I have copied them to this email. Thanks a lot! This is the input file: &GLOBAL PROJECT AMT RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &SUBSYS &CELL ABC 40 40 40 &END CELL &COORD C -6.42000 2.27900 47.86600 ... &END COORD &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &KIND C BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &KIND N BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q5 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &KIND Fe BASIS_SET DZV-GTH-PADE POTENTIAL GTH-PADE-q16 &END KIND &END SUBSYS &DFT CHARGE -2 BASIS_SET_FILE_NAME ./BASIS_SET POTENTIAL_FILE_NAME ./POTENTIAL &QS EPS_DEFAULT 1.0E-7 &END QS &MGRID CUTOFF 200 NGRIDS 4 REL_CUTOFF 30 &END MGRID &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-05 MAX_SCF 200 &DIAGONALIZATION T ALGORITHM STANDARD &END DIAGONALIZATION &MIXING T ALPHA 0.5 METHOD PULAY_MIXING NPULAY 5 &END MIXING &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &END FORCE_EVAL &MOTION &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 OPTIMIZER CG &CG MAX_STEEP_STEPS 0 RESTART_LIMIT 9.0E-01 &END CG &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 &END FIXED_ATOMS &END CONSTRAINT &END MOTION And this is the output I get: DBCSR| Multiplication driver BLAS DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2021-03-24 14:18:50.840 ***** ** *** *** ** PROGRAM STARTED ON pirineus29 ** **** ****** PROGRAM STARTED BY ubafar01 ***** ** ** ** ** PROGRAM PROCESS ID 35914 **** ** ******* ** PROGRAM STARTED IN /tmp/ubafar01/1736286 CP2K| version string: CP2K version 7.0 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: libint fftw3 parallel mpi3 scalapack libderiv_max_am1=5 libint CP2K| _max_am=5 max_contr=4 mkl CP2K| is freely available from <a href="https://www.cp2k.org/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://www.cp2k.org/&source=gmail&ust=1616681495029000&usg=AFQjCNG4cZbKl1RDnuv1_aD3rw-k_ZszXA">https://www.cp2k.org/</a> CP2K| Program compiled at Thu Jun 14 14:14:04 CEST 2018 CP2K| Program compiled on pirineus1 CP2K| Program compiled for Linux-x86-64-intel CP2K| Data directory path /prod/apps/cp2k/src/cp2k-6.1/cp2k/data CP2K| Input file name AMT.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ./BASIS_SET GLOBAL| Potential file name ./POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name AMT GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name : Intel(R) Xeon(R) Platinum 8168 CPU @ 2.70GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 196510368 196510368 196510368 196510368 MEMORY| MemFree 127368532 127368532 127368532 127368532 MEMORY| Buffers 347976 347976 347976 347976 MEMORY| Cached 46386224 46386224 46386224 46386224 MEMORY| Slab 1120960 1120960 1120960 1120960 MEMORY| SReclaimable 827652 827652 827652 827652 MEMORY| MemLikelyFree 174930384 174930384 174930384 174930384 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2018) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 5 - Atoms: 91 - Shell sets: 181 - Shells: 381 - Primitive Cartesian functions: 456 - Cartesian basis functions: 939 - Spherical basis functions: 885 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 3 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 200 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: PULAY_MIXING charge density mixing in g-space -------------------------------------------------------- No outer SCF Salome -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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