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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dforce_fields_input.F588 nonbonded%pot(start + isec)%pot%type = ea_type
596 … nonbonded%pot(start + isec)%pot%rcutsq = nonbonded%pot(start + isec)%pot%set(1)%eam%acutal**2
649 nonbonded%pot(start + isec)%pot%rcutsq = 0.0_dp
727 nonbonded%pot(start + isec)%pot%type = wl_type
776 nonbonded%pot(start + isec)%pot%type = gw_type
820 nonbonded%pot(start + isec)%pot%type = ip_type
825 … CALL set_IPBV_ff(nonbonded%pot(start + isec)%pot%at1, nonbonded%pot(start + isec)%pot%at2, &
865 nonbonded%pot(start + isec)%pot%type = ft_type
1115 nonbonded%pot(start + isec)%pot%type = b4_type
1182 nonbonded%pot(start + isec)%pot%type = gp_type
[all …]
H A Dfist_nonbond_env_types.F61 TYPE(fist_neighbor_type), POINTER :: nonbonded component
105 … nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, & argument
113 TYPE(fist_neighbor_type), OPTIONAL, POINTER :: nonbonded local
137 IF (PRESENT(nonbonded)) nonbonded => fist_nonbond_env%nonbonded
193 … rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, & argument
201 TYPE(fist_neighbor_type), OPTIONAL, POINTER :: nonbonded local
222 IF (PRESENT(nonbonded)) fist_nonbond_env%nonbonded => nonbonded
283 NULLIFY (fist_nonbond_env%nonbonded)
333 NULLIFY (fist_nonbond_env%nonbonded)
465 IF (ASSOCIATED(fist_nonbond_env%nonbonded)) THEN
[all …]
H A Dfist_neighbor_lists.F109 TYPE(fist_neighbor_type), POINTER :: nonbonded local
192 IF (ASSOCIATED(nonbonded)) THEN
193 CALL fist_neighbor_deallocate(nonbonded)
204 CALL sort_neighbor_lists(nonbonded, nkind)
345 CALL fist_neighbor_init(nonbonded, ncell)
370 CPASSERT(imap <= nonbonded%nlists)
672 DO iab = 1, SIZE(nonbonded%neighbor_kind_pairs)
673 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(iab)
730 SUBROUTINE sort_neighbor_lists(nonbonded, nkinds) argument
758 DO iab = 1, nonbonded%nlists
[all …]
H A Dmanybody_potential.F101 TYPE(fist_neighbor_type), POINTER :: nonbonded local
159 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, natom_types=nkinds)
170 DO ilist = 1, nonbonded%nlists
171 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
252 DO ilist = 1, nonbonded%nlists
374 TYPE(fist_neighbor_type), POINTER :: nonbonded local
388 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, potparm=potparm, &
420 DO ilist = 1, nonbonded%nlists
421 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
493 DO ilist = 1, nonbonded%nlists
[all …]
H A Dfist_neighbor_list_control.F106 TYPE(fist_neighbor_type), POINTER :: nonbonded local
118 nonbonded=nonbonded, &
226 vdw_scale14, nonbonded, para_env, &
254 nonbonded=nonbonded, &
H A Dforce_fields_all.F1910 IF (ASSOCIATED(inp_info%nonbonded)) THEN
1911 IF (ASSOCIATED(inp_info%nonbonded%pot)) THEN
1915 DO j = 1, SIZE(inp_info%nonbonded%pot)
2049 IF (ASSOCIATED(inp_info%nonbonded)) THEN
2050 IF (ASSOCIATED(inp_info%nonbonded%pot)) THEN
2054 DO j = 1, SIZE(inp_info%nonbonded%pot)
2988 IF (ASSOCIATED(inp_info%nonbonded)) THEN
2989 DO k = 1, SIZE(inp_info%nonbonded%pot)
2995 TRIM(inp_info%nonbonded%pot(k)%pot%at2)
3021 DO k = 1, SIZE(inp_info%nonbonded%pot)
[all …]
H A Dmanybody_eam.F69 TYPE(fist_neighbor_type), POINTER :: nonbonded local
76 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
118 DO ilist = 1, nonbonded%nlists
119 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dforce_fields_input.F588 nonbonded%pot(start + isec)%pot%type = ea_type
596 … nonbonded%pot(start + isec)%pot%rcutsq = nonbonded%pot(start + isec)%pot%set(1)%eam%acutal**2
649 nonbonded%pot(start + isec)%pot%rcutsq = 0.0_dp
727 nonbonded%pot(start + isec)%pot%type = wl_type
776 nonbonded%pot(start + isec)%pot%type = gw_type
820 nonbonded%pot(start + isec)%pot%type = ip_type
825 … CALL set_IPBV_ff(nonbonded%pot(start + isec)%pot%at1, nonbonded%pot(start + isec)%pot%at2, &
865 nonbonded%pot(start + isec)%pot%type = ft_type
1115 nonbonded%pot(start + isec)%pot%type = b4_type
1182 nonbonded%pot(start + isec)%pot%type = gp_type
[all …]
H A Dfist_nonbond_env_types.F61 TYPE(fist_neighbor_type), POINTER :: nonbonded component
105 … nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, & argument
113 TYPE(fist_neighbor_type), OPTIONAL, POINTER :: nonbonded local
137 IF (PRESENT(nonbonded)) nonbonded => fist_nonbond_env%nonbonded
193 … rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, & argument
201 TYPE(fist_neighbor_type), OPTIONAL, POINTER :: nonbonded local
222 IF (PRESENT(nonbonded)) fist_nonbond_env%nonbonded => nonbonded
283 NULLIFY (fist_nonbond_env%nonbonded)
333 NULLIFY (fist_nonbond_env%nonbonded)
465 IF (ASSOCIATED(fist_nonbond_env%nonbonded)) THEN
[all …]
H A Dfist_neighbor_lists.F109 TYPE(fist_neighbor_type), POINTER :: nonbonded local
192 IF (ASSOCIATED(nonbonded)) THEN
193 CALL fist_neighbor_deallocate(nonbonded)
204 CALL sort_neighbor_lists(nonbonded, nkind)
345 CALL fist_neighbor_init(nonbonded, ncell)
370 CPASSERT(imap <= nonbonded%nlists)
672 DO iab = 1, SIZE(nonbonded%neighbor_kind_pairs)
673 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(iab)
730 SUBROUTINE sort_neighbor_lists(nonbonded, nkinds) argument
758 DO iab = 1, nonbonded%nlists
[all …]
H A Dmanybody_potential.F101 TYPE(fist_neighbor_type), POINTER :: nonbonded local
159 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, natom_types=nkinds)
170 DO ilist = 1, nonbonded%nlists
171 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
252 DO ilist = 1, nonbonded%nlists
374 TYPE(fist_neighbor_type), POINTER :: nonbonded local
388 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, potparm=potparm, &
420 DO ilist = 1, nonbonded%nlists
421 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
493 DO ilist = 1, nonbonded%nlists
[all …]
H A Dfist_neighbor_list_control.F106 TYPE(fist_neighbor_type), POINTER :: nonbonded local
118 nonbonded=nonbonded, &
226 vdw_scale14, nonbonded, para_env, &
254 nonbonded=nonbonded, &
H A Dforce_fields_all.F1910 IF (ASSOCIATED(inp_info%nonbonded)) THEN
1911 IF (ASSOCIATED(inp_info%nonbonded%pot)) THEN
1915 DO j = 1, SIZE(inp_info%nonbonded%pot)
2049 IF (ASSOCIATED(inp_info%nonbonded)) THEN
2050 IF (ASSOCIATED(inp_info%nonbonded%pot)) THEN
2054 DO j = 1, SIZE(inp_info%nonbonded%pot)
2988 IF (ASSOCIATED(inp_info%nonbonded)) THEN
2989 DO k = 1, SIZE(inp_info%nonbonded%pot)
2995 TRIM(inp_info%nonbonded%pot(k)%pot%at2)
3021 DO k = 1, SIZE(inp_info%nonbonded%pot)
[all …]
H A Dmanybody_eam.F69 TYPE(fist_neighbor_type), POINTER :: nonbonded local
76 CALL fist_nonbond_env_get(fist_nonbond_env, nonbonded=nonbonded, &
118 DO ilist = 1, nonbonded%nlists
119 neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
/dports/devel/wasi-compiler-rt12/llvm-project-12.0.1.src/llvm/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
17 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
18 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 define dso_local void @_ZN20ComputeNonbondedUtil9calc_pairEP9nonbonded(%struct.nonbonded* nocapture…
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/devel/llvm12/llvm-project-12.0.1.src/llvm/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
17 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
18 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 define dso_local void @_ZN20ComputeNonbondedUtil9calc_pairEP9nonbonded(%struct.nonbonded* nocapture…
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/devel/llvm-devel/llvm-project-f05c95f10fc1d8171071735af8ad3a9e87633120/llvm/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
16 define dso_local void @merge(%struct.nonbonded* nocapture readonly %params) local_unnamed_addr alig…
19 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/devel/wasi-compiler-rt13/llvm-project-13.0.1.src/llvm/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
16 define dso_local void @merge(%struct.nonbonded* nocapture readonly %params) local_unnamed_addr alig…
19 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/devel/wasi-libcxx/llvm-project-13.0.1.src/llvm/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
16 define dso_local void @merge(%struct.nonbonded* nocapture readonly %params) local_unnamed_addr alig…
19 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/graphics/llvm-mesa/llvm-13.0.1.src/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
16 define dso_local void @merge(%struct.nonbonded* nocapture readonly %params) local_unnamed_addr alig…
19 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/devel/llvm13/llvm-project-13.0.1.src/llvm/test/Transforms/SampleProfile/
H A Dpseudo-probe-instcombine.ll3 %struct.nonbonded = type { [2 x %struct.CompAtom*], [2 x %struct.CompAtomExt*], [2 x %struct.CompAt…
16 define dso_local void @merge(%struct.nonbonded* nocapture readonly %params) local_unnamed_addr alig…
19 ; CHECK-COUNT-1: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
20 ; CHECK-NOT: getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
22 …%savePairlists3 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32…
24 …%usePairlists4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 …
34 %minPart4 = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
40 %minPart = getelementptr inbounds %struct.nonbonded, %struct.nonbonded* %params, i64 0, i32 16
/dports/biology/protomol/protomol/framework/io/
H A DPARReader.cpp390 PAR::Nonbonded nonbonded; in read() local
392 nonbonded.number = par.nonbondeds.size()+1; in read()
393 nonbonded.atom = j[0]; in read()
394 nonbonded.polarizability = (isCharmm19?0.0:toReal(j[1])); in read()
395 nonbonded.epsilon = toReal(j[1+(isCharmm19?0:1)]); in read()
397 nonbonded.polarizability2 = (s.size()>=7?toReal(j[4]):0.0); in read()
398 nonbonded.epsilon14 = (s.size()>=5?toReal(j[3+(isCharmm19?0:2)]):0.0); in read()
401 nonbonded.negative = (nonbonded.epsilon < 0.0); in read()
402 nonbonded.vdw = (s.size()>=5); in read()
403 nonbonded.negative2 = (nonbonded.epsilon14 < 0.0); in read()
[all …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/
H A DREADME.rst83 - ``propane/ibi``: iterative boltzmann inversion for nonbonded
85 - ``propane/imc``: inverse monte carlo for nonbonded interactions of
91 - ``hexane/force_matching``: force matching (bonded and nonbonded
94 nonbonded interactions of liquid hexane
96 nonbonded interactions of liquid hexane
98 nonbonded interactions (with bonded interactions from boltzmann
/dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/
H A DREADME.rst83 - ``propane/ibi``: iterative boltzmann inversion for nonbonded
85 - ``propane/imc``: inverse monte carlo for nonbonded interactions of
91 - ``hexane/force_matching``: force matching (bonded and nonbonded
94 nonbonded interactions of liquid hexane
96 nonbonded interactions of liquid hexane
98 nonbonded interactions (with bonded interactions from boltzmann
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/regtest-8/
H A Dwater.gtop154 # C12: r**(-12) term in nonbonded interactions
155 # C6: r**(-6) term in nonbonded interactions
156 # CS12: r**(-12) term in 1-4 nonbonded interactions
157 # CS6: r**(-6) term in 1-4 nonbonded interactions

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