- Timestamp:
- 11/19/09 11:29:48 (14 years ago)
- Branches:
- master
- Children:
- 7137e5d
- Parents:
- 32289cd
- File:
-
- 1 edited
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mklist.f
r32289cd r38d77eb 45 45 ntlms=nmsml(nml) 46 46 if (ntlms.eq.0) then 47 write ( *,'(a,i4)')47 write (logString, '(a,i4)') 48 48 & ' mklist> No mov. sets defined in molecule #',nml 49 49 nvwml(nml)=0 … … 107 107 n2i=n2i+1 108 108 if (n2i.gt.mx2) then 109 write (*,'(a,i3,2a)') ' mklist> Molecule # ',nml, 109 write(logString, '(a,i3,2a)') ' mklist> Molecule # ', 110 & nml, 110 111 & ': too many atoms bound to ',nmat(iob) 111 112 stop … … 125 126 n2i=n2i+1 126 127 if (n2i.gt.mx2) then 127 write (*,'(a,i3,a)') ' mklist> Molecule # ' 128 write (logString, '(a,i3,a)') 129 & ' mklist> Molecule # ' 128 130 & ,nml,': too many atoms in list L2I' 129 131 stop … … 141 143 n2i=n2i+1 142 144 if (n2i.gt.mx2) then 143 write ( *,'(a,i3,2a)') ' mklist> Molecule # '145 write (logString, '(a,i3,2a)') ' mklist> Molecule # ' 144 146 & ,nml,': too many atoms bound to ',nmat(iob) 145 147 stop … … 165 167 n1i=n1i+1 166 168 if (n1i.gt.mxbd) then 167 write (*,'(a,i3,2a)') ' mklist> Molecule # ',nml, 169 write (logString, '(a,i3,2a)') ' mklist> Molecule # ', 170 & nml, 168 171 & ': too many atoms bound to ',nmat(ib) 169 172 stop … … 177 180 n2i=n2i+1 178 181 if (n2i.gt.mx2) then 179 write (*,'(a,i3,2a)') ' mklist> Molecule # ',nml, 180 & ': too many atoms bound to branches of ',nmat(ib) 182 write (logString, '(a,i3,2a)') 183 & ' mklist> Molecule # ',nml, 184 & ': too many atoms bound to branches of ',nmat(ib) 181 185 stop 182 186 endif … … 194 198 n2i=n2i+1 195 199 if (n2i.gt.mx2) then 196 write (*,'(a,i3,a)') ' mklist> Molecule # ',nml, 197 & ': too many atoms n list L2I ' 200 write (logString, '(a,i3,a)') ' mklist> Molecule # ', 201 & nml, 202 & ': too many atoms n list L2I ' 198 203 stop 199 204 endif … … 207 212 ! ________________________________________ Current 2ND list -> VdW-interact. 208 213 if ((nvw+n2nd).gt.mxvw) then 209 write (*,'(a,i4,a,i5)') ' mklist> Molecule # ',nml, 214 write (logString, '(a,i4,a,i5)') ' mklist> Molecule # ', 215 & nml, 210 216 & ': Number of vdw-domains > ',mxvw 211 217 stop … … 273 279 ! ____________________________________________ Summary 274 280 ! do i=ifiat,ilaat 275 ! write ( *,'(3a,i5,a)') ' ######## atom ',nmat(i),'(',i,')'281 ! write (logString, '(3a,i5,a)') ' ######## atom ',nmat(i),'(',i,')' 276 282 ! iv1=ivwat1(i) 277 283 ! iv2=ivwat2(i) 278 284 ! if (iv1.le.iv2) then 279 ! write (*,'(a)') ' ---> vdW :'285 ! write (logString, '(a)') ' ---> vdW :' 280 286 ! do j=iv1,iv2 281 ! write ( *,'(i5,a,i5)') lvwat1(j),'-',lvwat2(j)287 ! write (logString, '(i5,a,i5)') lvwat1(j),'-',lvwat2(j) 282 288 ! enddo 283 289 ! endif … … 285 291 ! i42=i14at2(i) 286 292 ! if (i41.le.i42) then 287 ! write (*,'(a)') ' ---> 1-4 :'288 ! write (*,'(10i5)') (l14at(j),j=i41,i42)293 ! write (logString, '(a)') ' ---> 1-4 :' 294 ! write (logString, '(10i5)') (l14at(j),j=i41,i42) 289 295 ! endif 290 296 ! enddo … … 292 298 return 293 299 294 1 write ( *,'(a,i4,a,i5)') ' mklist> Molecule # ',nml,300 1 write (logString, '(a,i4,a,i5)') ' mklist> Molecule # ',nml, 295 301 & ': Number of 1-4 interactions > ',mx14 296 302 stop … … 312 318 implicit none 313 319 integer mx, j, n, j1, l1, j2, l2, i1, i2, ja, k 314 320 character(255) logString 315 321 dimension l1(mx),l2(mx) 316 322 … … 334 340 n=n+1 335 341 if (n.gt.mx) then 336 write ( *,'(a)') ' quench> too many sets'342 write (logString, '(a)') ' quench> too many sets' 337 343 stop 338 344 endif
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