<div dir="ltr"><font face="verdana, sans-serif">Dear Ke, Developers,</font><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">I have the same problem with increasing memory usage over time, with the following input used:</font></div><div><br></div><div><div><font size="1" face="courier new, monospace">&GLOBAL</font></div><div><font size="1" face="courier new, monospace"> PROJECT Na+_G_quad_wannier</font></div><div><font size="1" face="courier new, monospace"> RUN_TYPE MD</font></div><div><font size="1" face="courier new, monospace"> PRINT_LEVEL LOW</font></div><div><font size="1" face="courier new, monospace"> PREFERRED_FFT_LIBRARY FFTSG</font></div><div><font size="1" face="courier new, monospace">&END GLOBAL</font></div><div><font size="1" face="courier new, monospace"><br></font></div><div><font size="1" face="courier new, monospace">&FORCE_EVAL</font></div><div><font size="1" face="courier new, monospace"> METHOD QS</font></div><div><font size="1" face="courier new, monospace"> &DFT</font></div><div><font size="1" face="courier new, monospace"> BASIS_SET_FILE_NAME /home/branislavm/Projects/Programs/Potentials/BASIS_SET</font></div><div><font size="1" face="courier new, monospace"> POTENTIAL_FILE_NAME /home/branislavm/Projects/Programs/Potentials/GTH_POTENTIALS</font></div><div><font size="1" face="courier new, monospace"> CHARGE 1</font></div><div><font size="1" face="courier new, monospace"> &MGRID</font></div><div><font size="1" face="courier new, monospace"> CUTOFF 320</font></div><div><font size="1" face="courier new, monospace"> REL_CUTOFF 50</font></div><div><font size="1" face="courier new, monospace"> NGRIDS 4</font></div><div><font size="1" face="courier new, monospace"> &END MGRID</font></div><div><font size="1" face="courier new, monospace"> &QS</font></div><div><font size="1" face="courier new, monospace"> METHOD GPW</font></div><div><font size="1" face="courier new, monospace"> EPS_DEFAULT 1.0E-12</font></div><div><font size="1" face="courier new, monospace"> &END QS</font></div><div><font size="1" face="courier new, monospace"> &SCF</font></div><div><font size="1" face="courier new, monospace"> MAX_SCF 100</font></div><div><font size="1" face="courier new, monospace"> EPS_SCF 5.0E-7</font></div><div><font size="1" face="courier new, monospace"> SCF_GUESS RESTART</font></div><div><font size="1" face="courier new, monospace"> &OT ON</font></div><div><font size="1" face="courier new, monospace"> MINIMIZER DIIS</font></div><div><font size="1" face="courier new, monospace"> N_DIIS 7</font></div><div><font size="1" face="courier new, monospace"> PRECONDITIONER FULL_ALL</font></div><div><font size="1" face="courier new, monospace"> ENERGY_GAP 0.001</font></div><div><font size="1" face="courier new, monospace"> &END OT</font></div><div><font size="1" face="courier new, monospace"> &END SCF</font></div><div><font size="1" face="courier new, monospace"> &XC</font></div><div><font size="1" face="courier new, monospace"> &XC_FUNCTIONAL BLYP</font></div><div><font size="1" face="courier new, monospace"> &END XC_FUNCTIONAL</font></div><div><font size="1" face="courier new, monospace"> &VDW_POTENTIAL</font></div><div><font size="1" face="courier new, monospace"> DISPERSION_FUNCTIONAL PAIR_POTENTIAL</font></div><div><font size="1" face="courier new, monospace"> &PAIR_POTENTIAL</font></div><div><font size="1" face="courier new, monospace"> TYPE DFTD3</font></div><div><font size="1" face="courier new, monospace"> PARAMETER_FILE_NAME /home/branislavm/Projects/Programs/Potentials/dftd3.dat</font></div><div><font size="1" face="courier new, monospace"> REFERENCE_FUNCTIONAL BLYP</font></div><div><font size="1" face="courier new, monospace"> &END PAIR_POTENTIAL</font></div><div><font size="1" face="courier new, monospace"> &END VDW_POTENTIAL</font></div><div><font size="1" face="courier new, monospace"> &XC_GRID</font></div><div><font size="1" face="courier new, monospace"> XC_SMOOTH_RHO NN10</font></div><div><font size="1" face="courier new, monospace"> XC_DERIV SPLINE2_SMOOTH</font></div><div><font size="1" face="courier new, monospace"> &END XC_GRID</font></div><div><font size="1" face="courier new, monospace"> &END XC</font></div><div><font size="1" face="courier new, monospace"> &LOCALIZE</font></div><div><font size="1" face="courier new, monospace"> METHOD JACOBI</font></div><div><font size="1" face="courier new, monospace"> MAX_ITER 10000</font></div><div><font size="1" face="courier new, monospace"> &PRINT</font></div><div><font size="1" face="courier new, monospace"> &WANNIER_CENTERS</font></div><div><font size="1" face="courier new, monospace"> IONS+CENTERS</font></div><div><font size="1" face="courier new, monospace"> FILENAME =WANNIER_CENTERS.xyz</font></div><div><font size="1" face="courier new, monospace"> &EACH</font></div><div><font size="1" face="courier new, monospace"> MD 1</font></div><div><font size="1" face="courier new, monospace"> &END</font></div><div><font size="1" face="courier new, monospace"> &END WANNIER_CENTERS</font></div><div><font size="1" face="courier new, monospace"> &END PRINT</font></div><div><font size="1" face="courier new, monospace"> &END LOCALIZE</font></div><div><font size="1" face="courier new, monospace"> &END DFT</font></div><div><font size="1" face="courier new, monospace"> &SUBSYS</font></div><div><font size="1" face="courier new, monospace"> &CELL</font></div><div><font size="1" face="courier new, monospace"> ABC 25.0 25.0 25.0</font></div><div><font size="1" face="courier new, monospace"> PERIODIC NONE</font></div><div><font size="1" face="courier new, monospace"> &END CELL</font></div><div><font size="1" face="courier new, monospace"> &COORD</font></div><div><font size="1" face="courier new, monospace"> N 10.4441985755 7.2694831234 12.5073686365</font></div><div><font size="1" face="courier new, monospace"> C 11.7536307003 7.7158627265 12.7113477991</font></div><div><font size="1" face="courier new, monospace"> C 12.7183618726 6.7163785851 12.3377997831</font></div><div><font size="1" face="courier new, monospace"><b> .</b><b> .</b><b> .</b><b> .</b></font></div><div><font size="1" face="courier new, monospace"><b> .</b><b> .</b><b> .</b><b> .</b></font></div><div><font size="1" face="courier new, monospace"><b> . .</b><b> .</b><b> .</b></font></div><div><font size="1" face="courier new, monospace"> Na 12.4370558895 12.2824472182 12.9521881866</font></div><div><font size="1" face="courier new, monospace"> &END COORD</font></div><div><font size="1" face="courier new, monospace"> &KIND H</font></div><div><font size="1" face="courier new, monospace"> BASIS_SET DZVP-GTH-BLYP</font></div><div><font size="1" face="courier new, monospace"> POTENTIAL GTH-BLYP-q1</font></div><div><font size="1" face="courier new, monospace"> &END KIND</font></div><div><font size="1" face="courier new, monospace"> &KIND O</font></div><div><font size="1" face="courier new, monospace"> BASIS_SET DZVP-GTH-BLYP</font></div><div><font size="1" face="courier new, monospace"> POTENTIAL GTH-BLYP-q6</font></div><div><font size="1" face="courier new, monospace"> &END KIND</font></div><div><font size="1" face="courier new, monospace"> &KIND C</font></div><div><font size="1" face="courier new, monospace"> BASIS_SET DZVP-GTH-BLYP</font></div><div><font size="1" face="courier new, monospace"> POTENTIAL GTH-BLYP-q4</font></div><div><font size="1" face="courier new, monospace"> &END KIND</font></div><div><font size="1" face="courier new, monospace"> &KIND N</font></div><div><font size="1" face="courier new, monospace"> BASIS_SET DZVP-GTH-BLYP</font></div><div><font size="1" face="courier new, monospace"> POTENTIAL GTH-BLYP-q5</font></div><div><font size="1" face="courier new, monospace"> &END KIND</font></div><div><font size="1" face="courier new, monospace"> &KIND Na</font></div><div><font size="1" face="courier new, monospace"> BASIS_SET DZVP-GTH-BLYP</font></div><div><font size="1" face="courier new, monospace"> POTENTIAL GTH-BLYP-q9</font></div><div><font size="1" face="courier new, monospace"> &END KIND</font></div><div><font size="1" face="courier new, monospace"> &END SUBSYS</font></div><div><font size="1" face="courier new, monospace">&END FORCE_EVAL</font></div><div><font size="1" face="courier new, monospace"><br></font></div><div><font size="1" face="courier new, monospace">&MOTION</font></div><div><font size="1" face="courier new, monospace"> &MD</font></div><div><font size="1" face="courier new, monospace"> ENSEMBLE REFTRAJ</font></div><div><font size="1" face="courier new, monospace"> STEPS 20000</font></div><div><font size="1" face="courier new, monospace"> &REFTRAJ</font></div><div><font size="1" face="courier new, monospace"> EVAL_ENERGY_FORCES</font></div><div><font size="1" face="courier new, monospace"> TRAJ_FILE_NAME REFTRAJ.xyz</font></div><div><font size="1" face="courier new, monospace"> &END REFTRAJ</font></div><div><font size="1" face="courier new, monospace"> &END MD</font></div><div><font size="1" face="courier new, monospace"> &PRINT</font></div><div><font size="1" face="courier new, monospace"> &RESTART</font></div><div><font size="1" face="courier new, monospace"> ADD_LAST NUMERIC</font></div><div><font size="1" face="courier new, monospace"> &EACH</font></div><div><font size="1" face="courier new, monospace"> MD 500</font></div><div><font size="1" face="courier new, monospace"> &END</font></div><div><font size="1" face="courier new, monospace"> &END RESTART</font></div><div><font size="1" face="courier new, monospace"> &END PRINT</font></div><div><font size="1" face="courier new, monospace">&END MOTION</font></div></div><div><br></div><div><font face="verdana, sans-serif">I run:</font></div><div><br></div><div>CP2K version 5.1</div><div>SVN source code revision svn:18091</div><div>cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5 libint_max_am=6</div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">on the machine with:</font></div><div><br></div><div>AMD Ryzen Threadripper 1950X 16-Core Processor<br></div><div>G.skill DDR4 2x16GB 3200MHz RipJaws V CL15, F4-3200C15D-32GVK<br></div><div><br></div><div><font face="verdana, sans-serif">When I used older cp2k version (2.5.1) I never had similar problems.</font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif">Best,</font></div><div><font face="verdana, sans-serif">Branislav</font></div><div><br></div><div>среда, 30. октобар 2019. 10.08.34 UTC+1, Ke Zhou је написао/ла:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><span style="font-size:small">Dear Developers,</span><div style="font-size:small"><br></div><div style="font-size:small"><div>I have ask the questions of increasing memory usage for several times. Now I can calculate bulk system without stoping. </div><div><br style="font-size:13px"></div></div><div><div style="font-size:small">But now I found the <b>memory usage for cp2k is increased with time (</b>for both of version 5.1 and 6.1<b>)</b>during running when I calculate the <b>slab-model system (water in 2D channel )</b> . Finally, it stops when the usage reach the upper bound. I also tried cp2k 5.1 and had same problem. <b>But I run it in our old cluster which is 2.5.1 version, it works well.</b><br></div><div style="font-size:small"><br></div><div style="font-size:small">However, I run one of the example in CP2K package, H2O-64.inp (path: ./test/QS/benchmark), which is bulk water system, using both 6.1 and 5.1, it runs well.</div><div style="font-size:small"><br></div><div style="font-size:small">Can you help me?</div><div><div style="font-size:small">Is the problem from compile (may be some libs) or the input file?</div><div style="font-size:small"><br></div></div><div style="font-size:small">########## my input file, the memory usage for cp2k is increased with time<b> </b>##################</div></div></div></blockquote></div></div>