On Fri, Mar 8, 2019 at 3:49 PM Michal Krompiec
wrote:
Attempting to use an MPI routine before initializing MPI
> *** error in Message Passing (mp) module ***
> *** error code: 8000
>
> What could be the cause?
>
hard to say. May I suggest that you promote to double precision only a few
Thanks Pietro,
Indeed adding -i8 to FF_FLAGS and FOX_FLAGS in make.inc helped, but I had
to comment line 352 in qmmm.f90 which was causing ifort to complain (I
don't plan to use qmmm anyway):
qmmm.f90(352): warning #6075: The data type of the actual argument does not
match the definition.
hello Michal
in the make.inc you should add the -i8 flag also to FOX_FLAGS in order
that routines in FoX library are also compiled using long integers
after editing the make.inc file do a make clean before compiling.
Pietro
On 03/08/2019 10:55 AM, Michal Krompiec wrote:
Hello,
I'm trying
Hello,
I'm trying to run a TDDpFT calculation on a large system, using HSE06
functional. Turbo_lanczos crashes with the following message:
Error in routine diropn (3):
wrong record length
I found a similar (?) problem discussed previously (
Dear Mohammed,
the correct keywords are _input, _control and restart_step, you
forgot some under score.
best regards,
Oscar Baseggio
Il 2019-02-04 11:09 Mohamed Ahmed Abd-Elati ha scritto:
Dear all
I want to calculate absorption spectrum for graphene nano meshes
(GNMs). I am already
Dear all
I want to calculate absorption spectrum for graphene nano meshes (GNMs). I
am already calculated scf and nscf for GNMs structure and my results are
correct compared to published ones. I have an error during run first stage
turbo_lanczos input file
error file is
task # 0
