<div dir="ltr">Hi Jianfeng, try replacing -D__DBCSR_CUDA with -D__DBCSR_ACC. That might just do the trick. -Ole Am Freitag, 20. November 2015 13:04:25 UTC+1 schrieb jjf...@yahoo.com.cn:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear all, I have compiled my CP2K with: DFLAGS = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3 -D__FFTMKL -D__LIBINT -D__LIBXC2 -D__ACC -D__CUDAPW -D__DBCSR_CUDA -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 I have revised the generate.py as following: triples = combinations(23) # blocked H2O (benchmark) triples += combinations(6) # idem min basis triples += combinations(14,16,29) # RPA water triples += combinations(5, 32, 13, 24, 26) triples += combinations(9, 32, 22) triples += combinations(32) triples += combinations(64) triples += combinations(78) triples += combinations(16,29,55) triples += combinations(13,32,13) triples += combinations(26,32,13) triples += combinations(13,32,26) triples += combinations(26,32,26) triples += combinations(13,32,9) triples += combinations(9,32,13) triples += combinations(26,32,9) triples += combinations(9,32,26) However, I don't find the acceleration from MY GPU (K20m). The DBCSR STATISTICS was as following: COUNTER CPU ACC ACC% number of processed stacks 388804 0 0.0 matmuls inhomo. stacks 12328621 0 0.0 matmuls total 242005257 0 0.0 flops 9 x 21 x 9 1073834496 0 0.0 flops 224 x 224 x 224 1753350144 0 0.0 flops 224 x 224 x 245 1917726720 0 0.0 flops 224 x 245 x 224 1917726720 0 0.0 flops 245 x 224 x 224 1917726720 0 0.0 flops 224 x 245 x 245 2097513600 0 0.0 flops 245 x 224 x 245 2097513600 0 0.0 flops 245 x 245 x 224 2097513600 0 0.0 flops 245 x 245 x 245 2294155500 0 0.0 flops 9 x 9 x 213 2556480528 0 0.0 flops 26 x 21 x 9 3102188544 0 0.0 flops 9 x 21 x 26 3102188544 0 0.0 flops 224 x 224 x 256 4007657472 0 0.0 flops 224 x 256 x 224 4007657472 0 0.0 flops 256 x 224 x 224 4007657472 0 0.0 flops 224 x 245 x 256 4383375360 0 0.0 flops 224 x 256 x 245 4383375360 0 0.0 flops 245 x 224 x 256 4383375360 0 0.0 flops 245 x 256 x 224 4383375360 0 0.0 flops 256 x 224 x 245 4383375360 0 0.0 flops 256 x 245 x 224 4383375360 0 0.0 flops 9 x 21 x 13 4737435066 0 0.0 flops 13 x 21 x 9 4737435066 0 0.0 flops 245 x 245 x 256 4794316800 0 0.0 flops 245 x 256 x 245 4794316800 0 0.0 flops 256 x 245 x 245 4794316800 0 0.0 flops 26 x 9 x 213 7222105800 0 0.0 flops 9 x 26 x 213 7247226168 0 0.0 flops 26 x 21 x 26 8961878016 0 0.0 flops 256 x 256 x 224 9160359936 0 0.0 flops 224 x 256 x 256 9160359936 0 0.0 flops 256 x 224 x 256 9160359936 0 0.0 flops 9 x 9 x 256 9217732608 0 0.0 flops 929 x 224 x 224 9882062848 0 0.0 flops 256 x 256 x 245 10019143680 0 0.0 flops 245 x 256 x 256 10019143680 0 0.0 flops 256 x 245 x 256 10019143680 0 0.0 flops 929 x 224 x 245 10808506240 0 0.0 flops 929 x 245 x 224 10808506240 0 0.0 flops 9 x 13 x 213 11030981598 0 0.0 flops 13 x 9 x 213 11065522104 0 0.0 flops 929 x 245 x 245 11821803700 0 0.0 flops 224 x 224 x 929 11933057024 0 0.0 flops 224 x 245 x 929 13051781120 0 0.0 flops 245 x 224 x 929 13051781120 0 0.0 flops 26 x 21 x 13 13997099844 0 0.0 flops 13 x 21 x 26 13997099844 0 0.0 flops 245 x 245 x 929 14275385600 0 0.0 flops 13 x 21 x 13 14415243024 0 0.0 flops 256 x 256 x 256 20937965568 0 0.0 flops 26 x 26 x 213 21335565888 0 0.0 flops 929 x 224 x 256 22587572224 0 0.0 flops 929 x 256 x 224 22587572224 0 0.0 flops 929 x 245 x 256 24705157120 0 0.0 flops 929 x 256 x 245 24705157120 0 0.0 flops 26 x 9 x 256 26040268800 0 0.0 flops 9 x 26 x 256 26130843648 0 0.0 flops 224 x 256 x 929 27275558912 0 0.0 flops 256 x 224 x 929 27275558912 0 0.0 flops 924 x 224 x 224 29486628864 0 0.0 flops 245 x 256 x 929 29832642560 0 0.0 flops 256 x 245 x 929 29832642560 0 0.0 flops 924 x 224 x 245 32251000320 0 0.0 flops 924 x 245 x 224 32251000320 0 0.0 flops 13 x 26 x 213 32611122180 0 0.0 flops 26 x 13 x 213 32674620888 0 0.0 flops 13 x 13 x 213 33962737536 0 0.0 flops 924 x 245 x 245 35274531600 0 0.0 flops 224 x 224 x 924 35606495232 0 0.0 flops 224 x 245 x 924 38944604160 0 0.0 flops 245 x 224 x 924 38944604160 0 0.0 flops 9 x 13 x 256 39773680128 0 0.0 flops 13 x 9 x 256 39898220544 0 0.0 flops 245 x 245 x 924 42595660800 0 0.0 flops 929 x 224 x 929 47943653632 0 0.0 flops 9 x 32 x 9 49089576960 0 0.0 flops 929 x 256 x 256 51628736512 0 0.0 flops 929 x 245 x 929 52438371160 0 0.0 flops 256 x 256 x 929 62344134656 0 0.0 flops 924 x 256 x 224 67398008832 0 0.0 flops 924 x 224 x 256 67398008832 0 0.0 flops 924 x 256 x 245 73716572160 0 0.0 flops 924 x 245 x 256 73716572160 0 0.0 flops 26 x 26 x 256 76928237568 0 0.0 flops 224 x 256 x 924 81386274816 0 0.0 flops 256 x 224 x 924 81386274816 0 0.0 flops 245 x 256 x 924 89016238080 0 0.0 flops 256 x 245 x 924 89016238080 0 0.0 flops 929 x 256 x 929 109585494016 0 0.0 flops 13 x 26 x 256 117583764480 0 0.0 flops 26 x 13 x 256 117812717568 0 0.0 flops 13 x 13 x 256 122457194496 0 0.0 flops 26 x 32 x 9 141814333440 0 0.0 flops 9 x 32 x 26 141814333440 0 0.0 flops 924 x 224 x 929 143056843776 0 0.0 flops 929 x 224 x 924 143056843776 0 0.0 flops 924 x 256 x 256 154052591616 0 0.0 flops 924 x 245 x 929 156468422880 0 0.0 flops 929 x 245 x 924 156468422880 0 0.0 flops 256 x 256 x 924 186025771008 0 0.0 flops 9 x 32 x 13 216568460160 0 0.0 flops 13 x 32 x 9 216568460160 0 0.0 flops 924 x 256 x 929 326987071488 0 0.0 flops 929 x 256 x 924 326987071488 0 0.0 flops 26 x 32 x 26 409685852160 0 0.0 flops 924 x 224 x 924 426860679168 0 0.0 flops 924 x 245 x 924 466878867840 0 0.0 flops 26 x 32 x 13 639867421440 0 0.0 flops 13 x 32 x 26 639867421440 0 0.0 flops 13 x 32 x 13 658982538240 0 0.0 flops 924 x 256 x 924 975681552384 0 0.0 flops total 9705794368534 0 0.0 marketing flops 10521420653440 MY input file: &GLOBAL PRINT_LEVEL LOW PROJECT_NAME 1 RUN_TYPE ENERGY &END GLOBAL &MOTION &GEO_OPT OPTIMIZER BFGS STEP_START_VAL 1 &END GEO_OPT &END MOTION &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &DFT &SCF MAX_SCF 50 EPS_SCF 1.0E-7 &OT T MINIMIZER DIIS ENERGY_GAP 0.002 ALGORITHM IRAC PRECONDITIONER FULL_ALL &END OT &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 40 STEP_SIZE 0.1 EXTRAPOLATION_ORDER 4 &END OUTER_SCF &END SCF &QS METHOD GPW &END QS &MGRID CUTOFF 400 &END MGRID &XC &XC_FUNCTIONAL NO_SHORTCUT &PBE T &END PBE &END XC_FUNCTIONAL &END XC &POISSON periodic xyz poisson_solver periodic &END POISSON &END DFT &SUBSYS &CELL A 16.707 0.00 0.00 B 0.00 15.580 0.00 C 0.00 0.00 30. PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD &END COORD anyone can help? Jianfeng Jia </div></div> </blockquote></div>