[CPMD-list] help on compiling

[Axel Kohlmeyer]

>>> "HW" == HW Sheng <hwsheng at jhu.edu> writes:


HW> Hi, there. Sorry to bother you again.

HW> When comiling cpmd 3.5.3 on my Linux/Alpha cluster, where compaq fortran =
HW> 1.2  is used, I encountered the following problem:

>> make
HW> ....
HW> fort -fast -arch host -c ./rwswap.f -o ./rwswap.o
HW> ..
HW> f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not =
HW> in a COMMON block. [IUNITSW]
HW>     INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not =
HW> in a COMMON block. [ISIDISW]
HW>     INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> f90: Info: ./swap.inc line28: Symbol in Block Data program unit is not =
HW> in a COMMON block. [ISWRES]
HW>     INTEGER    ISWFIRST,NSWBLOCK,IUNITSW,ISIDISW,ISWRES
HW> f90:Info: ./swap.inc, line 51: Symbol in Block Data program unit is not =
HW> in a COMMON block. [ISWMEM]
HW> ...

HW> Despite the above errors(are they serious errors?), the excutable runs =
HW> okay in first several tens of timesteps. However, the system crashes =
HW> after that, as the memory runs out. I figure, there might be something =
HW> wrong with the subroutine rwswap.F. Can anyone help me work out a quick =
HW> solution to this problem? I have spent some time on it, but, no luck. =
HW> Your help will be greatly appreciated.=20

HW> Howard Sheng

hi howard.

did you check, that you run a job, that will fit into your machines?

also, please check the data segment size and the stack size limits
with 'ulimit -a'.

it should read something like this (works fine on our dual alpha
machines with 4 GiBytes of memory each):

core file size (blocks)     500000
data seg size (kbytes)      unlimited
file size (blocks)          unlimited
max locked memory (kbytes)  unlimited
max memory size (kbytes)    unlimited
open files                  1024
pipe size (512 bytes)       8
stack size (kbytes)         327680
cpu time (seconds)          unlimited
max user processes          8191
virtual memory (kbytes)     unlimited

best regards,
     axel kohlmeyer.

--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.