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#define __FORTRAN90 |
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#include "fSwitchingFunction.h" |
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#include "simError.h" |
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public::cutoffNotify |
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rlist = this_rlist |
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if (rcut .lt. rsw) then |
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write(*,*) 'cutoffNotify warning: cutoffRadius is ', rcut |
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write(*,*) ' but switchingRadius is set larger at ', rsw |
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write(*,*) ' That is probably not what you wanted to do!' |
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|
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> |
write(painCave%errMsg, *) 'cutoffRadius is ', rcut, & |
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> |
achar(10) // achar(9), & |
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'but switchingRadius is set larger at ', rsw , & |
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achar(10) // achar(9) , & |
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'That is probably not what you wanted to do!', & |
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achar(10) // achar(0) |
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|
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painCave%severity = OOPSE_WARNING |
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painCave%isFatal = .false. |
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call c_simError(painCave) |
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endif |
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if (rlist .lt. rcut) then |
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write(*,*) 'cutoffNotify warning: neighborListRadius is ', rlist |
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write(*,*) ' but cutoffRadius is set larger at ', rcut |
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write(*,*) ' That is probably a programming error!' |
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> |
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write(painCave%errMsg, *) 'neighborListRadius is ', rlist, & |
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> |
achar(10) // achar(9), & |
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'but cutoffRadius is set larger at ', rcut , & |
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> |
achar(10) // achar(9) , & |
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'That is probably a programming error!', & |
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achar(10) // achar(0) |
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painCave%severity = OOPSE_WARNING |
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> |
painCave%isFatal = .false. |
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> |
call c_simError(painCave) |
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> |
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endif |
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do_shift = .false. |
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if (abs(rcut-rsw) .lt. 0.0001) then |
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< |
write(*,*) 'cutoffNotify info: cutoffRadius and switchingRadius' |
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< |
write(*,*) ' are set to the same value. OOPSE will use' |
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< |
write(*,*) ' shifted Lennard-Jones potentials instead of' |
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< |
write(*,*) ' switching functions.' |
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> |
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> |
write(painCave%errMsg,*) 'cutoffRadius and switchingRadius', & |
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> |
achar(10) // achar(9), & |
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> |
'are set to the same value. OOPSE will use', & |
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> |
achar(10) // achar(9), & |
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> |
'shifted Lennard-Jones potentials instead of', & |
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> |
achar(10) // achar(9), & |
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> |
'switching functions.', & |
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achar(10) // achar(0) |
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painCave%severity = OOPSE_INFO |
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> |
painCave%isFatal = .false. |
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> |
call c_simError(painCave) |
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> |
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do_shift = .true. |
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endif |
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call setRlistDF( rlist ) |
