------------------------------------------------------- Amber 8 SANDER Scripps/UCSF 2004 ------------------------------------------------------- | Run on 05/20/2005 at 12:04:54 [-O]verwriting output File Assignments: | MDIN: 1hhpD25N4.in | MDOUT: 1hhpD25N4.out |INPCRD: 1hhpD25N3.restrt_4812500 | PARM: 1hhpD25N.prmtop |RESTRT: 1hhpD25N4.restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 1hhpD25N4.mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: D25N from 1hhp constant Volume; eight processors 5-13-05 &cntrl ntx = 5, irest = 1, ntrx = 1, ntxo = 1, ntpr = 500, ntwx = 2500, ntwv = 0, ntwe = 0, ntwr = -2500 ntf = 2, ntb = 1, cut = 8.0, nsnb = 10, ibelly = 0, ntr = 0, imin = 0, nstlim = 5000000, nscm = 0, t = 0.0, dt = 0.002, temp0 = 300.0, tempi = 100.0, ig = 71277, heat = 0.0, ntt = 1, tautp = 0.2, vlimit = 15.0, ntp = 0, pres0 = 1.0, comp = 44.6, taup = 0.2, npscal = 1, ntc = 2, tol = 0.00001, lastrst = 8000000, &end END -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- Warning: heat has been retired. Check the Retired Namelist Variables Appendix in the manual. | Flags: MPI getting new box info from bottom of inpcrd