HI Chiara Cignarella, Thank you for your response and time. I am running it on cluster and the job file I submitted as following %%%%%%%%%%%%% #!/usr/bin/env bash #SBATCH --job-name=hasanjob #SBATCH --nodes=1 # node count #SBATCH --ntasks-per-node=1 # number of tasks per node #SBATCH --cpus-per-task=24 # cpu-cores per task (>1 if multi-threaded tasks) #SBATCH --mem-per-cpu=5gb # Job memory request #SBATCH --time=600:00:00 # Time limit hrs:min:sec #SBATCH --output=sdc.txt # Standard output and error log #SBATCH --partition=epyc # MOAB/Torque called these queues
module unload mvapich2 module load mvapich2-intel/2.3.5 module load quantum-espresso pw.x < scf.in > scf.out %%%%%%%%%%%%%%%%%%% Please let me know if you find any mistakes. Thank you Best Md Jahid Hasan On Wed, Jun 21, 2023 at 4:05 AM Cignarella Chiara via users < [email protected]> wrote: > Dear Jahid, > > > this doesn't seems an error due to the input file, which look's good. It > seems more a problem of the modules/compilers. Are you running on a > cluster? Did you load all the necessary modules before (the same ones you > use to compile Quantum Espresso)? > > > > Best > > Chiara Cignarella > > THEOS, EPFL Lausanne > > Switzerland > ------------------------------ > *Da:* users <[email protected]> per conto di Md. > Jahid Hasan Sagor <[email protected]> > *Inviato:* mercoledì 21 giugno 2023 00:44:38 > *A:* Quantum ESPRESSO users Forum > *Oggetto:* [QE-users] Error Message while performing SCF.in > > Hi, > > Can anyone please help to identify why I am getting an error message while > running the scf.in (GaAs)? sdc.txt attached here is the error message. > And scf.in is also attached here. I couldn't find my mistakes to prepare > the scf.in. Your help is much appreciated. > > Best > Md Jahid Hasan > Mechanical Engineering > University of Maine, USA > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
