siesta version? are you on a cluster? If so, have you asked your local administrator for memory exhausts? those outputs suggests relatively small systems so perhaps you have compiled the program erroneously?
2015-10-30 16:00 GMT+01:00 Simona Achilli <[email protected]>: > Dear SIESTA users, > I’ve currently some problem to run SIESTA for metal surfaces because often > the program crashes with segmentation fault. > It happens mainly with large systems (more than 400 atoms) but also with > cells containing few atomic layers (40 atoms). In general in these > calculations the number of orbitals is quite large. > I was thinking it can be a problem related to memory requirement. In fact > I’ve verified that allowing an higher memory per MPI process SOMETIMES I > can overcome the problem. > > Nevertheless, being the segmentation fault always at the same point, i.e. > after the initialization of the DM and the definition of the mesh, I was > wandering if it can be due to a different problem, may be related to the > mesh. > In fact it seems quite strange that problem of memory occurs using only 40 > atoms…. > I have attached below the last lines before the program stop, the first > for large simulation cell, the second for a smaller one. > > If you have encountered the same problem and solved, please give me ad > advise. > I’ve also tried to use the DirectPhi .true. parameter but never changed. > > > Thank you in advance > > Simona Achilli > > > *************************************************************************************** > InitMesh: MESH = 240 x 240 x 360 = 20736000 > InitMesh: (bp) = 120 x 120 x 180 = 2592000 > InitMesh: Mesh cutoff (required, used) = 250.000 267.995 Ry > ExtMesh (bp) on 0 = 192 x 132 x 158 = 4004352 > New grid distribution: 2 > 1 1: 120 1: 60 1: 32 > 2 1: 120 1: 60 33: 180 > 3 1: 120 61: 120 1: 32 > 4 1: 120 61: 120 33: 180 > New grid distribution: 3 > 1 1: 120 1: 60 1: 35 > 2 1: 120 1: 60 36: 180 > 3 1: 120 61: 120 1: 35 > 4 1: 120 61: 120 36: 180 > Setting up quadratic distribution... > ExtMesh (bp) on 0 = 192 x 132 x 100 = 2534400 > > *************************************************************************************** > > New_DM. Step: 1 > Initializing Density Matrix... > > InitMesh: MESH = 50 x 50 x 1200 = 3000000 > InitMesh: Mesh cutoff (required, used) = 300.000 312.872 Ry > > * Maximum dynamic memory allocated = 115 MB > -- Kind regards Nick
