[QE-users] pw error

[janardhan H.L.]

 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 <stefano.sansotta at fau.de> wrote:  
 
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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 












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