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do explicit loop over nlocal to avoid out-of-bounds access with implicit loop

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Axel Kohlmeyer
2025-04-06 06:21:39 -04:00
parent 6272acd9c6
commit da2bc03ae6
1 changed files with 36 additions and 30 deletions
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66
unittest/fortran/test_fortran_fixexternal.f90
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@ -323,44 +323,50 @@ SUBROUTINE f_lammps_find_forces() BIND(C)
INTEGER(c_int) :: size_tagint INTEGER(c_int) :: size_tagint
INTEGER(c_int), DIMENSION(:), POINTER :: id INTEGER(c_int), DIMENSION(:), POINTER :: id
INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag
INTEGER :: i, nlocal
f3(:,:) = 0.0_c_double f3(:,:) = 0.0_c_double
f4(:,:) = 0.0_c_double f4(:,:) = 0.0_c_double
size_tagint = lmp%extract_setting('tagint') size_tagint = lmp%extract_setting('tagint')
nlocal = lmp%extract_setting('nlocal')
IF (size_tagint == 4_c_int) THEN IF (size_tagint == 4_c_int) THEN
id = lmp%extract_atom('id') id = lmp%extract_atom('id')
WHERE (id == 1_c_int) DO i=1,nlocal
f3(1,:) = 4.0_c_double IF (id(i) == 1_c_int) THEN
f3(2,:) = -4.0_c_double f3(1,i) = 4.0_c_double
f3(3,:) = 6.0_c_double f3(2,i) = -4.0_c_double
f4(1,:) = 10.0_c_double f3(3,i) = 6.0_c_double
f4(2,:) = -10.0_c_double f4(1,i) = 10.0_c_double
f4(3,:) = 12.0_c_double f4(2,i) = -10.0_c_double
ELSEWHERE f4(3,i) = 12.0_c_double
f3(1,:) = 5.0_c_double ELSE
f3(2,:) = -5.0_c_double f3(1,i) = 5.0_c_double
f3(3,:) = 7.0_c_double f3(2,i) = -5.0_c_double
f4(1,:) = 11.0_c_double f3(3,i) = 7.0_c_double
f4(2,:) = -11.0_c_double f4(1,i) = 11.0_c_double
f4(3,:) = 13.0_c_double f4(2,i) = -11.0_c_double
END WHERE f4(3,i) = 13.0_c_double
END IF
END DO
ELSE ELSE
tag = lmp%extract_atom('id') tag = lmp%extract_atom('id')
WHERE (tag == 1_c_int64_t) DO i=1,nlocal
f3(1,:) = 4.0_c_double IF (tag(i) == 1_c_int64_t) THEN
f3(2,:) = -4.0_c_double f3(1,i) = 4.0_c_double
f3(3,:) = 6.0_c_double f3(2,i) = -4.0_c_double
f4(1,:) = 10.0_c_double f3(3,i) = 6.0_c_double
f4(2,:) = -10.0_c_double f4(1,i) = 10.0_c_double
f4(3,:) = 12.0_c_double f4(2,i) = -10.0_c_double
ELSEWHERE f4(3,i) = 12.0_c_double
f3(1,:) = 5.0_c_double ELSE
f3(2,:) = -5.0_c_double f3(1,i) = 5.0_c_double
f3(3,:) = 7.0_c_double f3(2,i) = -5.0_c_double
f4(1,:) = 11.0_c_double f3(3,i) = 7.0_c_double
f4(2,:) = -11.0_c_double f4(1,i) = 11.0_c_double
f4(3,:) = 13.0_c_double f4(2,i) = -11.0_c_double
END WHERE f4(3,i) = 13.0_c_double
END IF
END DO
END IF END IF
END SUBROUTINE f_lammps_find_forces END SUBROUTINE f_lammps_find_forces