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fix qmd.x error when print(molecular dipolemoment) is enabled with static sampling properties #4

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fix qmd.x error when print(molecular dipolemoment) is enabled with static sampling properties #4

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c5aceb9
fix qmd crash when print(molecular dipolemoment) is enable with stati…
VaradRengaraj Aug 11, 2025
e3a945b
minor memory leak fixes
VaradRengaraj Sep 2, 2025
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1 change: 1 addition & 0 deletions src/kinetic.f90
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Expand Up @@ -240,6 +240,7 @@ subroutine kinetic_acmd(p,na,tk,rmass,nb,beta,om)
endif
enddo
enddo
deallocate (ptemp)

return
end subroutine kinetic_acmd
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1 change: 1 addition & 0 deletions src/md_dynamics.f90
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Expand Up @@ -337,6 +337,7 @@ subroutine dynamics(nt,m,p,r,dvdr,dvdr2,na,nm,nb,boxlxyz,z,beta, &
66 format(1x,'<PE> = ',f10.4,' Kj/mol')

deallocate (ct,dct,rmtr,irmtr,rmtv,irmtv,dmtr,idmtr,dmtv,idmtv,dmo1,dmot1)
deallocate (cvinter,dcvinter,cvintra,dcvintra,cke,dke,ihhh,ihoo,ihoh)
#ifdef PARALLEL_BINDING
endif
#endif
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2 changes: 1 addition & 1 deletion src/md_static.f90
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Expand Up @@ -107,7 +107,7 @@ subroutine md_static_prepare_traj(nb,pt,pb,print,reftraj,printNPT,printMSD)
end do
if (print_set_element(4))then
worked = fh_mol_dipole%open(STATUS=file_status,ACTION='write',&
POSITION='file_position')
POSITION=file_position)
endif
endif
!-----------------------------------------------
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