AMBER Archive (2005)

Subject: AMBER: make test.lmod error

From: yuann (yuann_at_bioinfo.ndhu.edu.tw)
Date: Fri Feb 25 2005 - 10:45:11 CST

Hello everyone,
  I've encountered an error message while running tests of lmod
(After ./configure -lmod ifort, and make sander)

[chem_at_localhost adenine]# ./Run.adenine.xmin
diffing mdout.adenine.xmin.save with mdout.adenine.xmin
PASSED
==============================================================
[chem_at_localhost adenine]# ./Run.adenine.lmod
  ./Run.adenine.lmod: Program error

The error messages are as below,
----------------------------------------------------------------

                    FINAL RESULTS

   NSTEP ENERGY RMS GMAX NAME NUMBER
    147 -1.2188E+52 4.4622E+64 2.8491E+65 EP21 15

 BOND = 3031.0808 ANGLE = 1366.4435 DIHED =
75.4124
 VDWAALS = 11.8446 EEL = 17.2628 HBOND =
0.0000
 1-4 VDW = 164.4835 1-4 EEL = ************* RESTRAINT =
0.0000
 EPOLAR = ************* ETHREEB = 0.0000
 Dipole convergence: rms = 0.000E+00 iters = ******

End of LMOD requested XMIN relaxation
 return_flag : 5
LMOD requested XMIN minimization

   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 -1.2188E+52 4.4622E+64 2.8491E+65 EP21 15

 BOND = 3031.0808 ANGLE = 1366.4435 DIHED =
75.4124
 VDWAALS = 11.8446 EEL = 17.2628 HBOND =
0.0000
 1-4 VDW = 164.4835 1-4 EEL = ************* RESTRAINT =
0.0000
 EPOLAR = ************* ETHREEB = 0.0000
 Dipole convergence: rms = 0.000E+00 iters = 1.00
 Frac coord min, max: -4.166884922277009E+043 4.166884922277009E+043
 The system has extended beyond
     the extent of the virtual box.
 Restarting sander will recalculate
    a new virtual box with 30 Angstroms
    extra on each side, if there is a
    restart file for this configuration.
 SANDER BOMB in subroutine Routine: map_coords (ew_force.f)
 Atom out of bounds. If a restart has been written,
 restarting should resolve the error
-------------------------------------------------------------------

The Fortran compiler is ifc8 installed on RedHat9 and all other
AMBER8 programs work fine... Thanks for your help.

Sincerely,

sychen.

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