I think I found the problem: I used the WEIGHT comand to use the WMAIN array of radii. I seems this overloaded the memory, as sugested by a VEHEAP signal in the second output:

OUTPUT OF GBMV SETUP WITHOUT WEIGHT, NO PROBLEM

CHARMM> GBMV BETA -20 EPSILON 80 DN 1.0 watr 1.4 GEOM -

CHARMM> TOL 1e-8 BUFR 0.5 Mem 10 CUTA 20 HSX1 -0.125 HSX2 0.25 -

CHARMM> ALFRQ 1 EMP 1.5 P4 0.0 P6 8.0 P3 0.70 ONX 1.9 OFFX 2.1 -

CHARMM> SON 0.5 SOFF 1.75 -

CHARMM> WTYP 2 NPHI 38 CORR 1 SA 0.00592 SB 0.0

CHARMM> SHIFT -0.102 SLOPE 0.9085

Geometric Cross-Term

SASA term requested with

SA = 0.00592 kcal/(mol*A**2) and SB = 0.00000 kcal/mol.

Using EMP method with value of 1.5000

Running Analytical GBMV: Method II (VSA)

CFA Correction factor: (1/R^7)^(1/4)

Slope = 0.90850 Shift = -0.10200

P1 = 0.45000 P2 = 1.25000 P3 = 0.70000 P4 = 0.00000

P5 = 0.16000 P6 = 8.00000

Lambda = 0.50000 Beta = -20.00

CutA = 20.00000 Bufr = 0.50000 DN = 1.00000 Mem = 10

ALFRQ = 1 EMP = 1.50000 KAPPA = 0.00000

WProbe = 1.40000 EPS_GB= 80.00000

Hard sphere function from -0.125 to 0.250

Tail function switched from 1.900 to 2.100

Lebedev integration grid of size 38

Number of integration points = 798

Grid Extents: 48 X 49 X 35

Table Size = 3.14 MB

Surf. Pts = 0.84 MB

Grid Size = 1.32 MB

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

OUTPUT OF GBMV SETUP WITH WEIGHT, CAUSES SEGMENTATION FAULT

CHARMM> ! Define gbmv parameters

CHARMM> gbmv beta -20 epsilon 80 dn 1.0 watr 1.4 geom WEIGHT -

CHARMM> tol 1e-8 bufr 0.5 mem 10 cuta 20 -

CHARMM> hsx1 -0.125 hsx2 0.25 onx 1.9 offx 2.1 -

CHARMM> alfrq 1 emp 1.5 son 0.5 soff 1.75 -

CHARMM> p1 0.45 p2 1.25 p3 0.70 p4 0.0 p5 0.16 p6 8.0 -

CHARMM> sa 0.00592 sb 0.0 kappa 0.0 wtyp 2 nphi 38 -

CHARMM> corr 1 shift -0.102 slope 0.9085

Geometric Cross-Term

SASA term requested with

SA = 0.00592 kcal/(mol*A**2) and SB = 0.00000 kcal/mol.

Using EMP method with value of 1.5000

Running Analytical GBMV: Method II (VSA)

CFA Correction factor: (1/R^7)^(1/4)

Slope = 0.90850 Shift = -0.10200

P1 = 0.45000 P2 = 1.25000 P3 = 0.70000 P4 = 0.00000

P5 = 0.16000 P6 = 8.00000

Lambda = 0.50000 Beta = -20.00

CutA = 20.00000 Bufr = 0.50000 DN = 1.00000 Mem = 10

ALFRQ = 1 EMP = 1.50000 KAPPA = 0.00000

WProbe = 1.40000 EPS_GB= 80.00000

Hard sphere function from -0.125 to 0.250

Tail function switched from 1.900 to 2.100

Lebedev integration grid of size 38

Number of integration points = 798

Using Radii from WMAIN array

Grid Extents: 100 X 101 X 88

Table Size = 53.21 MB

Surf. Pts = 0.84 MB

Grid Size = 14.22 MB

VEHEAP> Expanding heap size by10649600 words.

...the error comes a few lines later

Note the difference in the table and grid size. Taking out WEIGHT from the second setup fix the problem, so I guess that was all. I wrote that command because in the GBSW module the use of a suitable vdw radii was stressed, and I thougth it may be usefull to GBMV too. A very bad idea. Nevertheless I dont know why this happens. ¿Someone can give some advice about it?

Thanks

Leonardo