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")(/,3X,"parameters used in exact exchange calculation",/ ,5X,"radius to compute pairs:",F6.1,1X,"A.U.",3X,"maximum number of neighbors:",I5)(/,3X,"parameters used to solve Poisson equation",/ ,5X,"radius for self potential:",F6.1,1X,"A.U." ,3X,"radius for pair potential:",F6.1,1X,"A.U.",/ ,5X,"Poisson solver discretized using",I4,3X,"points in each dimension")(/,3X,"parameters used for multipole expansion",/ ,5X,"radius for self potential:",F6.1,1X,"A.U." ,3X,"radius for pair potential:",F6.1,1X,"A.U.",/ ,5X,"maximum angular momentum:",I4)EXX calculation error : The exx_ps_rcut_pair should be set smaller than or equal to the exx_ps_rcut_selfexx_moduleEXX calculation error : The exx_ps_rcut_pair should be set smaller than the exx_me_rcut_pairEXX calculation error : The exx_ps_rcut_pair should be set smaller than the exx_me_rcut_selfEXX calculation error : The exx_me_rcut_pair should be set smaller than or equal to the exx_me_rcut_selfEXX calculation error : The exx_ps_rcut_self should be set smaller than the exx_me_rcut_selfEXX calculation error : number of MPI tasks has to be integer multiple of number of electronic states EXX calculation error : for systems with few electronic states (less than nr3x) the number of MPI tasks has to be less or equal to the number of electronic states EXX calculation error : for odd number of electronic states the number of MPI tasks has to be less or equal to the number of electronic states (3X,"EXX calculation error : use -ndiag N option in the execution of cp.x. Set N to any perfect square number which is equal to or less than the number of electronic states ***** Use -ndiag",1X,I7)EXX calculation error : use taskgroup (-ntg) = 1 when number of MPI tasks is less or equal to the number of electronic statesEXX calculation error : (nr1x * nr2x) is not integer multiple of the number of task groups. Change task groups such that (nr1x * nr2x) becomes integer multiple of the number of task groups. Otherwise restrict number of MPI tasks up to the number of electronic states.EXX calculation error : (nr1x * nr2x) is an odd number. The calculation will work when the number of MPI tasks is smaller than or equal to the electronic bands. Otherwise, change ecutwfc to make (nr1x * nr2x) an even number.EXX calculation error : number of electronic states is not integer multiple of two times the number of task groups. Either change the number of taskgroups or restrict number of MPI tasks up to the number of electronic states.*************************************************************************************************************************** EXX PARALLELIZATION SUGGESTION *****************************You may want to use number of MPI tasks = (combined with -ntg 2)You may want to change number of taskgroups (-ntg) to ***************************** Possible Solutions *****************************For the following error printing, we offer the following solutions: 1. (generic) Use numer of MPI tasks equal to the number of electronic states and -ntg 1 2. (advance) Tune numer of MPI tasks as integral multiple of the number of electronic states such that this number is greater than or equal to the nr3x * (Taskgroups number) Notice that the (Taskgroups number) should be at least 2. (See EXX PARALLELIZATION SUGGESTION above)EXX calculation error : One needs number of task groups = 2^n where n is a positive integer when number of MPI tasks is greater than the number of electronic states. See above for Possible SolutionsEXX calculation error : One needs number of task groups = 2^n where n is a positive integer when number of MPI tasks is greater than the number of electronic states.EXX calculation error : (nr3x * number of taskgroups) is greater than the number of MPI tasks. Change the number of MPI tasks or the number of taskgroups or both. To estimate ntg, find the value of nr3x in the output and compute (MPI task/nr3x) and take the integer value.Non self-consistent EXX calculation is possibly not workingEXX calculation is not working when number of MPI tasks (nproc_image) is not integer multiple of number of taskgroups(/,3X,"This is a variable cell calculation. In this implementation",/ ,3X,"the number of grid points used in Poisson sphere and",/ ,3X,"multipole expansion sphere are kept constant as computed",/ ,3X,"from the simulation cell given in the input...")(/3X,"cell from input:")(3X,3F12.6)(/,3X,"number of grid points in Poisson spehere ",/ ,5X,"self potential:",I8,3X,"pair potential:",I8)(/,3X,"number of grid points in multipole expansion spehere: ",/ ,5X,"self potential:",I8,3X,"pair potential:",I8)exx_module.f90clmcoe_1st_dervcoekeexx_potentialmy_nxyzmy_nbspindex_my_nbsprk_of_obtllindex_of_obtlrhoprvwcAttempting to allocate already allocated variable '%s'At line 366 of file exx_module.f90Allocation would exceed memory limitAt line 373 of file exx_module.f90At line 374 of file exx_module.f90Integer overflow when calculating the amount of memory to allocateAt line 380 of file exx_module.f90At line 386 of file exx_module.f90At line 394 of file exx_module.f90At line 478 of file exx_module.f90At line 479 of file exx_module.f90At line 503 of file exx_module.f90At line 504 of file exx_module.f90At line 505 of file exx_module.f90At line 565 of file exx_module.f90At line 568 of file exx_module.f90?*>*== ?>?r1?@UUUUUU?UUUUUU333333ÿ??ɿ88?AAm?̅|yο qy?*{TEQJ?g۶m?Z0I$ѿVEQ?nU$IX%Ge?olc'KԳҿ8?&@[u?95GF;? 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