As the calculations have running normally and an error has appeared during
saving to the outdir,it seems that all the nodes does not have read-write
access to outdir. If you are running QE on the cluster, make sure all the nodes
have read-write access to the outdir via NFS or parallel file system.
regards
Janardhan
On Monday, 17 February, 2020, 03:13:26 am IST, Sansotta, Stefano
<[email protected]> wrote:
<!--#yiv6588447254 P {margin-top:0;margin-bottom:0;}-->
Dear PWSCF users,
I have installed QE version 6.4 in parallel using the following list of
compilers:
MPIF90 = mpif90F90 = ifortCC = gccF77
= ifort
When I run a simple vc-relax simulation at the end of the simulation, I get
the following error:
highest occupied level (ev): 16.8328
! total energy = -674.01889423 Ry Harris-Foulkes
estimate = -674.01889456 Ry estimated scf accuracy <
0.00000034 Ry
The total energy is the sum of the following terms:
one-electron contribution = -318.62056763 Ry hartree contribution
= 199.01850982 Ry xc contribution = -4.61748527 Ry
ewald contribution = -549.79935115 Ry
convergence has been achieved in 44 iterations
mkdir fail: [2] No such file or directory
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine create_directory (1): unable to create directory
/lxfs/bctc/bctc47/QE/Barium/0H2O/Save/Ba0H2O.save/
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine create_directory (1): unable to create directory
/lxfs/bctc/bctc47/QE/Barium/0H2O/Save/Ba0H2O.save/
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I tried to create the folder before starting the simulation but I get the same
error.
I checked some other post and I think it is caused by the library
"wrappers.f90"Is there anyone that can help me?
I would like to thank you in advance for your help. If you need more details
about the installation or the input file please let me know.
Best Regards,
Stefano
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
