AMBER Archive (2002)

Subject: GIBBS - Routine TORCON (internal constraints) failed

From: Miguel de Federico (miguel_at_qorws1.uab.es)
Date: Tue Dec 17 2002 - 09:29:04 CST

 I'm trying to run a PMF symulation with gibbs (probably you have
received several messages from me concerning gibbs). I managed to solve
my last problem just by adding a blank line at the end of the imput
file. Now, however, I have got another error.

 The job starts running and in the output I have:

" Routine TORCON (internal constraints) failed
     to converge within 1000 iterations.
 Error from TORCON while imposing loop constraints at lambda+d_lambda
 or lambda-d_lambda"

Could anybody tell me what this means and how can I solve it? At the end
of the message is the complete output file.

 Thank you in advance,

Miguel.

XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX

          ---------------------------------------
          GIBBS Version 5 AMBER/UCSF(1997)
          --------------------------------------

  [-O]verwriting output
 File Assignments:
 -----------------

|PIN : 210pmf.in
|POUT : abn210pmf.out
|PCOORD : abn210pmf.trj
|PVEL : PVEL
|PEN : PEN
|PPARM : ../6leap/abn210.top
|PINCRD : abn202dm2.rst
|PREFC : PREFC
|PREST : abn210pmf.rst
|PINFO : abn210pmf.inf
|MICSTAT : abn210pmf.mic
|CONSTMAT: abn210pmf.ctm
|CNSTSCRT: abn210pmf.cst
|PATNRG : PATNRG

 Here is the input file:

Calculo de Perturbación de Energía Libre (FEP)
Temperatura constante 298k
Presion constante
 &cntrl
  ntx=1, ntb=2, intr=4, ntwx=1000,
  ntt=1, temp0=298.0, tautp=0.2,
  ntp=1, taup=0.2, isvat=1,
  nstlim=-1,
  ntc=2, scee=1.2,
  ntpr=100, ntpr=100, ntwprt=-1,
  ncorc=1,
  almdel=0.1, isldyn=-3, nstmeq=5, nstmul=5,
  ndmpmc=100,
 &end
   21 127 63 0 1 1 2 1.00000 0.00000
1000.00000 120.000001000.00000 120.00000 0 0
   63 127 105 0 1 1 2 1.00000 0.00000
1000.00000 120.000001000.00000 120.00000 0 0
  105 127 21 0 1 1 2 1.00000 0.00000
1000.00000 120.000001000.00000 120.00000 0 0
  128 127 0 0 0 0 2 1.00000 0.00000
  10.0000 8.07000 10.0000 20.00000 0 0

-------------------------------------------------------------------------------

                   READING MOLECULAR TOPOLOGY FILE (PPARM)

| New format PARM file being parsed.
| Version = 1.000 Date = 12/09/02 Time = 15:24:28
                             --------------------
                                DYNAMIC MEMORY
                                  ALLOCATED USED
| INTEGER: 3750000 241854
| REAL: 1500000 628967
| CHARACTER: 125000 61536

| AVAILABLE INTEGER WORDS x 1 N-B PAIRS/WORD = 3508146 MAXIMUM N-B
PAIRS
                             --------------------

 Title line from parm:

                          CONTROL FLAGS FOR THIS RUN
                          --------------------------

Calculo de Perturbación de Energía Libre (FEP)

     THE TIME LIMIT FOR THE JOB = 1000000.
     THE RESTART PARAMETER = 0 (irest )
     THE FLAG FOR BELLY OPTION = 0 (ibelly)
     THE FLAG FOR DNA CHARGE CHANGE = 0 (ichdna)
     THE FLAG FOR POLARIZATION = 0 (ipol )
     THE FLAG FOR 3bods = 0 (i3bod )

     # of atoms = 9239
     NSM = 0 NRAM = 0 NTX = 1
     NTXO = 1 ISEED = 71277
     TempI = 0.000 HEAT = 0.000

     NTB = 2 IFTRES= 1 BOXX = 51.627
     BOXY = 49.032 BOXZ = 48.997 BETA = 90.000

     NRUN = 1 NTT = 1 TEMP0 = 298.000
     DTEMP = 10.000 TAUTP = 0.200 TAUTS = 0.200
     ISOLVP= 0 NSEL = 0 DTUSE = 1.000

     NTP = 1 NPSCAL= 0 PRES0 = 1.000
     COMP = 44.600 TAUP = 0.200

     NTCM = 0 NSCM = 90000000
     ISVAT = 1

     NSTLIM=******* INIT = 3
     T = 0.00000 DT = 0.00100
     VLIMIT= 0.000 IVEMAX= 0

     NTC = 2
     TOL = 0.00050 TOLR2 = 0.00010
     NCORC = 1 ISHKFL= 1 ITIMTH= 0
     JFASTW= 0

     NTF = 1 NTID = 0
     NTNB = 1 NSNB = 50 IDIEL = 1
     IELPER= 0 IMGSLT= 0 IDSX0 = 0
     ITRSLU= 1
     IOLEPS= 0 INTPRT= 0 ITIP = 0

     CUT = 8.00000 SCNB = 2.00000
     SCEE = 1.20000 DIELC = 1.00000
     CUT2ND= 0.00000 CUTPRT= 0.00000

     NTPR = 100 NTWX = 1000 NTWV = -1
     NTWE = -1 NTWXM = 999999 NTWVM = 999999
     NTWEM = 999999 IOUTFM= 0
     ISANDE= 0 IPERAT= 0 IATCMP= 0
     NTATDP= 0 ICMPDR= 0 NCMPDR= 0
     NTWPRT= -1 NTWPR0= 0

     NTR = 0 NRC = 0 NTRX = 1
     TAUR = 1.000 INTR = 4 IBIGM = 1
     IDUM1 = 0 NMRMAX= 0 IWTMAX = 0
     ISFTRP= 0 RWELL = 5.00000

     IFTIME= -1 CTIMT = 0.00000
     ALMDA = 1.0000000 ALMDEL = 0.1000000
     ISLDYN= -3 IDIFRG= 0
     NSTMEQ= 5 NSTMUL= 5 NDMPMC= 100
     IDWIDE= 0 IBNDLM= 0

     IFTIME= 0 CTIMT =

     NSTPE = 2 NSTPA = 2
     DTE = 0.00100 DTA = 0.00100

     IVCAP = 0 MATCAP= 0 IFCAP = 0
     NATCAP= 0 CUTCAP= 0.00000

     XCAP = 0.00000 YCAP = 0.00000
     ZCAP = 0.00000 FCAP = 1.50000

     Water definition for fast 3pt model:
     Resname = WAT ; Oxygen_name = O ; Hyd_name1 = H1 ; Hyd_name2 =
H2

                              ------------------
                              CALCULATION METHOD

 Fixed-width window Free Energy Perturbation
 Delta_lambda = 0.1000000; Simulation direction 1->0
                              ------------------

| Running shared memory parallel version on 2 processors

                  READING ATOMIC COORDINATES AND VELOCITIES
                  -----------------------------------------

 Title:

                   READING INTERNAL RESTRAINTS/CONSTRAINTS:
                   ----------------------------------------

 O4 ( 21)-D1 ( 127)-O4 ( 63) :
     IUMB=1 IZE=0 ITOR=2 IPER= 0 IPER2= 0 LAM1= 1.000 LAM2= 0.000
     K1= 1000.0000 Req1= 120.0000 K2= 1000.0000 Req2= 120.0000

 O4 ( 63)-D1 ( 127)-O4 ( 105) :
     IUMB=1 IZE=0 ITOR=2 IPER= 0 IPER2= 0 LAM1= 1.000 LAM2= 0.000
     K1= 1000.0000 Req1= 120.0000 K2= 1000.0000 Req2= 120.0000

 O4 ( 105)-D1 ( 127)-O4 ( 21) :
     IUMB=1 IZE=0 ITOR=2 IPER= 0 IPER2= 0 LAM1= 1.000 LAM2= 0.000
     K1= 1000.0000 Req1= 120.0000 K2= 1000.0000 Req2= 120.0000

 N01 ( 128)-D1 ( 127) :
     IUMB=0 IZE=0 ITOR=2 IPER= 0 IPER2= 0 LAM1= 1.000 LAM2= 0.000
     K1= 10.0000 Req1= 8.0700 K2= 10.0000 Req2= 20.0000
                   ----------------------------------------

 Note: Constrained angle ( 63- 127- 105) is part of a ring
 Note: Constrained angle ( 105- 127- 21) is part of a ring
 Note: Constrained angle ( 21- 127- 63) is part of a ring
 Number of triangulated 3-point waters found: 3025

 Solute/solvent pointers:
     IPTSOL= 8 NATRCM= 164
     IPTRES= 0 IPTATM= 0
     NSPSOL= 4 NSPSTR= 164
     NSOLUT= 9239 NATOM = 9239

| Total accumulated time: 4.17 (seconds) / 0.00 (hours)
 %GIBBS-I-NEWRUN, Begining NRUN = 1

     Routine TORCON (internal constraints) failed
     to converge within 1000 iterations.
 Error from TORCON while imposing loop constraints at lambda+d_lambda
 or lambda-d_lambda