<div dir="ltr">Hi,<div> </div><div>not quite sure if you are really having problems or reporting a corner case, but in practice this shouldn't occur. </div><div> </div><div>If you set EPS_SCHWARZ to something reasonable 1.0E-6 or smaller then there should be no problem. If this is a real calculation, definitely set EPS_SCHWARZ at least this small.</div><div> </div><div>Matt On Tuesday, November 21, 2017 at 11:42:33 AM UTC, Tobias Binninger wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello, I have a problem using the HFX in cp2k. During runtime, I get a segmentation fault during the bits2ints decompression. The problem is persistent on different platforms and using different compilers: On a POWER8 cluster (both compiled with GCC and with XL), and also on a MacBook Pro compiled with GCC. I am compiling cp2k using the libint-1.1.4 for the ERI. Also, the error is persistent both with the sopt and popt version, so both with and without MPI. Therefore, I believe, the bug must be buried in the cp2k HFX routines. The segmentation fault apparently happens during a decompression step in the bits2ints_Nbits subroutines. Depending on the detailed input settings, it occurs in different Nbits values, so bits2ints_1, bits2ints_3, bits2ints_11, etc. I can circumvent the problem only if I switch off the compression/decompression completely by setting &FORCE_EVAL &DFT &XC &HF &MEMORY MAX_MEMORY 0. Also, the segmentation fault does not show up when I put SCREEN_ON_INITIAL_P F. In this case, however, the SCF loop doesn’t converge properly. Below is an exemplary input showing the segmentation fault after the first SCF step. The required wave function TEST_HFX_BUG-RESTART.wfn is attached. Best regards, Tobias &GLOBAL PRINT_LEVEL LOW PROJECT_NAME TEST_HFX_BUG RUN_TYPE ENERGY_FORCE &END GLOBAL &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT BASIS_SET_FILE_NAME BASIS_ADMM BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS WFN_RESTART_FILE_NAME TEST_HFX_BUG-RESTART.wfn UKS T MULTIPLICITY 1 &SCF MAX_SCF 30 EPS_SCF 1.0E-06 SCF_GUESS RESTART &OT T ALGORITHM IRAC PRECONDITIONER FULL_ALL ENERGY_GAP 1.0E-03 &END OT &OUTER_SCF T EPS_SCF 1.0E-06 MAX_SCF 10 &END OUTER_SCF &END SCF &QS EPS_DEFAULT 1.0E-12 METHOD GPW EPS_PGF_ORB 1.0E-14 EPS_FILTER_MATRIX 0.0 &END QS &MGRID NGRIDS 5 CUTOFF 3.00E+02 REL_CUTOFF 6.00E+01 &END MGRID &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION_METHOD MO_DIAG &END AUXILIARY_DENSITY_MATRIX_METHOD &XC &XC_FUNCTIONAL &PBE SCALE_X 0.75 SCALE_C 1.0 &END &END XC_FUNCTIONAL &HF &SCREENING EPS_SCHWARZ 1.0E-2 EPS_SCHWARZ_FORCES 1.0E-2 SCREEN_ON_INITIAL_P T SCREEN_P_FORCES T &END &MEMORY MAX_MEMORY 1000 EPS_STORAGE_SCALING 1.0 &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 2.0 T_C_G_DATA t_c_g.dat &END FRACTION 0.25 &END &END XC &END DFT &SUBSYS &CELL A 5.5 0.0 0.0 B 0.0 5.75 0.0 C 0.0 0.0 7.11 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD Fe 0.0 0.0 0.0 Fe 2.7 2.1 3.6 O 1.8 0.0 6.8 O 4.5 0.0 5.6 O 0.0 1.8 0.3 &END COORD &KIND Fe BASIS_SET DZVP-MOLOPT-SR-GTH AUX_FIT_BASIS_SET cFIT13 POTENTIAL GTH-PBE-q16 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH AUX_FIT_BASIS_SET cFIT3 POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL </div></blockquote></div></div>