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Abort with a meaningful message in case of int_8 overflow during ERI's compression

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svn-origin-rev: 18537
This commit is contained in:
Sergey Chulkov 2018-07-20 15:16:14 +00:00
parent 4737900a09
commit 1d74bb7b0d
1 changed files with 31 additions and 2 deletions
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33
src/hfx_energy_potential.F
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@ -68,7 +68,8 @@ MODULE hfx_energy_potential
do_hfx_potential_truncated,&
hfx_do_eval_energy
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp,&
USE kinds, ONLY: default_string_length,&
dp,&
int_8
USE kpoint_types, ONLY: get_kpoint_info,&
kpoint_type
@ -151,6 +152,7 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'integrate_four_center', &
routineP = moduleN//':'//routineN
CHARACTER(len=default_string_length) :: eps_scaling_str, eps_schwarz_min_str
INTEGER :: act_atomic_block_offset, act_set_offset, atomic_offset_ac, atomic_offset_ad, &
atomic_offset_bc, atomic_offset_bd, bin, bits_max_val, buffer_left, buffer_size, &
buffer_start, cache_size, current_counter, handle, handle_bin, handle_dist_ks, &
@ -419,7 +421,7 @@ CONTAINS
!$OMP tmp_screen_pgf1,tmp_screen_pgf2,cartesian_estimate,bintime_stop,iw,memsize_after,storage_counter_integrals,&
!$OMP stor_count_int_disk,stor_count_max_val,ene_x_aa,ene_x_bb,mb_size_p,mb_size_f,mb_size_buffers,afac,ene_x_aa_diag,&
!$OMP ene_x_bb_diag,act_atomic_block_offset,act_set_offset,j,handle_dist_ks,tmp_i8,tmp_i4,dft_control,&
!$OMP etmp,nkimages,img,bin)
!$OMP etmp,nkimages,img,bin,eps_scaling_str,eps_schwarz_min_str)
ln_10 = LOG(10.0_dp)
i_thread = 0
@ -1610,6 +1612,33 @@ CONTAINS
IF (spherical_estimate*pmax_entry < eps_schwarz) CYCLE
IF (.NOT. buffer_overflow) THEN
nbits = EXPONENT(ANINT(spherical_estimate*pmax_entry/eps_storage))+1
! In case of a tight eps_storage threshold the number of significant
! bits in the integer number NINT(value*pmax_entry/eps_storage) may
! exceed the width of the storage element. As the compression algorithm
! is designed for IEEE 754 double precision numbers, a 64-bit signed
! integer variable which is used to store the result of this float-to-
! integer conversion (we have no wish to use more memory for storing
! compressed ERIs than it is needed for uncompressed ERIs) may overflow.
! Abort with a meaningful message when it happens.
!
! The magic number 63 stands for the number of magnitude bits
! (64 bits minus one sign bit).
IF (nbits > 63) THEN
WRITE (eps_schwarz_min_str, '(ES10.3E2)') &
spherical_estimate*pmax_entry/ &
(SET_EXPONENT(1.0_dp, 63)*memory_parameter%eps_storage_scaling)
WRITE (eps_scaling_str, '(ES10.3E2)') &
spherical_estimate*pmax_entry/(SET_EXPONENT(1.0_dp, 63)*eps_schwarz)
CALL cp_abort(__LOCATION__, &
"Overflow during ERI's compression. Please use a larger "// &
"EPS_SCHWARZ threshold (above "//TRIM(ADJUSTL(eps_schwarz_min_str))// &
") or increase the EPS_STORAGE_SCALING factor above "// &
TRIM(ADJUSTL(eps_scaling_str))//".")
END IF
buffer_left = nints
buffer_start = 1
IF (.NOT. use_disk_storage) THEN