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<div dir="ltr" data-setdir="false">As the calculations have running normally and an error has appeared during saving to the outdir,</div><div dir="ltr" data-setdir="false">it seems that all the nodes does not have read-write access to outdir.</div><div dir="ltr" data-setdir="false"> <div><div dir="ltr" data-setdir="false">If you are running QE on the cluster, make sure all the nodes have read-write access to the outdir <span>via NFS or parallel file system.</span> <br></div></div></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">regards</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Janardhan</div><div dir="ltr" data-setdir="false"><br></div>
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On Monday, 17 February, 2020, 03:13:26 am IST, Sansotta, Stefano <stefano.sansotta@fau.de> wrote:
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<p>Dear PWSCF users,</p>
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<p>I have installed QE version 6.4 in parallel using the following list of compilers: </p>
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<div>MPIF90 = mpif90</div>
<div>F90 = ifort</div>
<div>CC = gcc</div>
<div>F77 = ifort</div>
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<div>When I run a simple vc-relax simulation at the end of the simulation, I get the following error:</div>
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<div> highest occupied level (ev): 16.8328</div>
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<div>! total energy = -674.01889423 Ry</div>
<div> Harris-Foulkes estimate = -674.01889456 Ry</div>
<div> estimated scf accuracy < 0.00000034 Ry</div>
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<div> The total energy is the sum of the following terms:</div>
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<div> one-electron contribution = -318.62056763 Ry</div>
<div> hartree contribution = 199.01850982 Ry</div>
<div> xc contribution = -4.61748527 Ry</div>
<div> ewald contribution = -549.79935115 Ry</div>
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<div> convergence has been achieved in 44 iterations</div>
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<div>mkdir fail: [2] No such file or directory</div>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine create_directory (1):</div>
<div> unable to create directory /lxfs/bctc/bctc47/QE/Barium/0H2O/Save/Ba0H2O.save/</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div> stopping ...</div>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine create_directory (1):</div>
<div> unable to create directory /lxfs/bctc/bctc47/QE/Barium/0H2O/Save/Ba0H2O.save/</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div>I tried to create the folder before starting the simulation but I get the same error. <br>
I checked some other post and I think it is caused by the library "wrappers.f90"</div>
<div>Is there anyone that can help me?</div>
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<div>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. <br>
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Best Regards,</div>
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<div>Stefano </div>
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