!+ Specification and control of Amber's Input/Output ! Size of the file names integer, parameter :: MAX_FN_LEN = 256 integer, parameter :: MAX_LINE_BUF_LEN = 256 ! File names character(len=4096) groupbuffer character(len=MAX_FN_LEN) mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, mtmd, nmrf, mincor, & vecs, radii, freqe,redir(9),rstdip,mddip,inpdip,groups,gpes, & cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout, & inptraj character owrite, facc common /files/ groupbuffer, mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, mtmd, nmrf, mincor, & vecs, radii, freqe, owrite, facc,rstdip,mddip,inpdip,groups,gpes, & cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout, & inptraj ! put this in a separate common block to stop the compiler from ! complaining about misalignment integer numgroup, nslice common/nmgrp/ numgroup, nslice ! File units ! An I/O Unit resource manager does not exist. integer, parameter :: MDCRD_UNIT = 12 integer, parameter :: INPTRAJ_UNIT = 24 integer, parameter :: MDEN_UNIT = 15 integer, parameter :: MDINFO_UNIT = 7 integer, parameter :: MDVEL_UNIT = 13 integer, parameter :: INPCRD_UNIT = 9 integer, parameter :: CNSTPH_UNIT = 18 integer, parameter :: CPOUT_UNIT = 19 ! 18 was picked because CNSTPH uses it; conflicts are not expected. integer, parameter :: MMTSB_UNIT = 18 !! !! EVB I/O unit !! integer, parameter :: EVB_UNIT = 75 integer, parameter :: SCHLEGEL_UNIT = 80 !! FULL PIMD I/O unit integer, parameter :: PIMD_UNIT = 277 ! File related controls and options character(len=80) title,title1 common/runhed/ title, title1 #ifdef RISMSANDER character(len=MAX_FN_LEN) rismcrdfil, rismfrcfil, rismcrdrstfil, rismfrcrstfil common /filesr/ rismcrdfil, rismfrcfil, rismcrdrstfil, rismfrcrstfil integer, parameter :: RISMCRD_UNIT = 90 integer, parameter :: RISMFRC_UNIT = 91 integer, parameter :: RISMCRDRST_UNIT = 92 integer, parameter :: RISMFRCRST_UNIT = 93 #endif logical mdin_ewald,mdin_pb,mdin_amoeba #ifdef APBS logical mdin_apbs, sp_apbs common/mdin_flags/mdin_ewald,mdin_pb,mdin_amoeba,mdin_apbs,sp_apbs #else common/mdin_flags/mdin_ewald,mdin_pb,mdin_amoeba #endif /* APBS */ integer, parameter :: BC_HULP = 9 ! size in integers of common HULP = xx integer ntpr,ntwr,ntwx,ntwv,ntwe,ntpp,ioutfm,ntwprt,& ntave common/hulp/ntpr,ntwr,ntwx,ntwv,ntwe,ntpp,ioutfm,ntwprt,& ntave ! NMRRDR : Contains information about input/output file redirection ! REDIR and IREDIR contain information regarding ! LISTIN, LISTOUT, READNMR, NOESY, SHIFTS, DUMPAVE, ! PCSHIFT and DIPOLE respectively. If IREDIR(I) > 0, ! then that input/output has been redirected. integer iredir(9) common/nmrrdr/redir,iredir