[Apbs-users] segmentation fault on AMD64 machine
Biomolecular electrostatics software
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From: <gl...@ma...> - 2005-12-28 09:40:37
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Dear APBS users: I currently installed APBS-0.3.2 on an AMD64 machine with source code. It seems no problem during installation. However, when I tried the Born ion example, the programme broke down with segmentation fault warning. I have searched the mailing list, there is a mail about this question and without answer. Could anyone help me? thanks a lot!:) Some messages in stdout and io.mc are listed below stdout: ........................ Preparing to run 2 PBE calculations. ---------------------------------------- CALCULATION #1 (solv): MULTIGRID Setting up problem... Vpbe_ctor: Using max ion radius (0 A) for exclusion function Debye length: 0 A Current memory usage: 153.422 MB total, 153.422 MB high water Using cubic spline charge discretization. Grid dimensions: 97 x 97 x 97 Grid spacings: 0.330 x 0.330 x 0.330 Grid lengths: 31.680 x 31.680 x 31.680 Grid center: (0.000, 0.000, 0.000) Multigrid levels: 4 Molecule ID: 1 Linearized traditional PBE Multiple Debye-Huckel sphere boundary conditions 0 ion species (0.000 M ionic strength): Solute dielectric: 1.000 Solvent dielectric: 78.540 Using "molecular" surface definition; no smoothing Solvent probe radius: 1.400 A Temperature: 298.150 K Surface tension: 0.105 kJ/mol/A^2 Electrostatic energies will be calculated Potential to be written to potential-8.00.dx Solving PDE (see io.mc* for details)... Segmentation fault ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ io.mc: ........... Setting up PBE object... Vpbe_ctor2: Started constructing Vacc object with 32 x 32 x 32 hash table Vacc_ctor2: Using 32 x 32 x 32 hash table Vacc_ctor2: Using 1.9 max radius Vacc_ctor2: Using 200-point probe sphere Vacc_ctor2: Grid lengths = (28.116, 28.116, 28.116) Vacc_ctor2: Grid lower corner = (-14.058, -14.058, -14.058) Vacc_ctor2: Have 13824 atom entries Vpbe_ctor2: Done constructing Vacc object... Setting up PDE object... Vpmp_ctor2: Using meth = 0, mgcoar = 2, mgsolv = 0 Setting PDE center to local center... Vpmg_ctor2: PMG chose nx = 97, ny = 97, nz = 97, nlev = 4 Vpmg_fillco: filling in source term. fillcoCharge: Calling fillcoChargeSpline2... Vpmg_fillco: filling in source term. Vpmg_fillco: marking ion and solvent accessibility. fillcoCoef: Calling fillcoCoefMol... Vpmg_fillco: filling coefficient arrays Vpmg_fillco: done filling coefficient arrays Vpmg_fillco: filling boundary arrays Vpmg_fillco: done filling boundary arrays Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 5.600000e-01 Vnm_tstart: starting timer 28 (Solver timer).. Vnm_tstart: starting timer 30 (MGDRIV2: fine pro).. Vnm_tstop: stopping timer 30 (MGDRIV2: fine pro). CPU TIME = 1.500000e-01 Vnm_tstart: starting timer 30 (MGDRIV2: coarse pro).. Vnm_tstop: stopping timer 30 (MGDRIV2: coarse pro). CPU TIME = 3.400000e-01 Vnm_tstart: starting timer 30 (MGDRIV2: solve).. Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.060000e+00 PMG: iteration = 0 PMG: relative residual = 1.000000e+00 PMG: contraction number = 1.000000e+00 |