Dear Paolo, Thank you for your response, I was wondering if is QE using internally CPMD.
I am using Piz-Daint QE, and I get this error Could someone tell me why I get this error? Is it because QE is calling CPMD for this, and I dont have access to CPMD? Best Andres > On 22 Mar 2023, at 16:20, Paolo Giannozzi <paolo.gianno...@uniud.it> wrote: > > It works for me (see attached) > > Paolo > > On 22/03/2023 09:49, Ortega Guerrero, Andres wrote: >> >> You don't often get email from andres.ortega-guerr...@empa.ch >> <mailto:andres.ortega-guerr...@empa.ch>. Learn why this is important >> <https://aka.ms/LearnAboutSenderIdentification> >> >> Dear Users, >> I am interested in conducting a relax calculation while I am applying a >> finite homogeneous electric field >> Like in this paper >> (https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602 >> <https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602>) >> &CONTROL >> calculation = 'relax' >> etot_conv_thr = 1.0000000000d-05 >> forc_conv_thr = 1.0000000000d-04 >> outdir = './out/' >> prefix = 'mos2' >> pseudo_dir = './pseudo/' >> verbosity = 'high' >> lelfield = .true. >> nberrycyc = 4 >> lberry = .true. >> / >> &SYSTEM >> ecutrho = 2.8000000000d+02 >> ecutwfc = 3.5000000000d+01 >> degauss = 0.01 >> ibrav = 0 >> nat = 6 >> nosym = .false. >> ntyp = 2 >> occupations = 'fixed' >> nbnd = 48 >> / >> &ELECTRONS >> conv_thr = 1.0000000000d-8 >> electron_maxstep = 500 >> mixing_beta = 2.0000000000d-01 >> efield_cart(1) = 0.0001 >> efield_cart(2) = 0.000 >> efield_cart(3) = 0.000 >> / >> &IONS >> ion_dynamics = 'damp' >> / >> ATOMIC_SPECIES >> Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf >> S 32.065 s_pbe_v1.4.uspp.F.UPF >> ATOMIC_POSITIONS (crystal) >> Mo 0.6666666667 0.3333333333 0.7500000000 >> Mo 0.3333333333 0.6666666667 0.2500000000 >> S 0.3333333333 0.6666666667 0.6420675408 >> S 0.6666666667 0.3333333333 0.1420675408 >> S 0.3333333333 0.6666666667 0.8579324592 >> S 0.6666666667 0.3333333333 0.3579324592 >> K_POINTS automatic >> 13 13 3 0 0 0 >> CELL_PARAMETERS (angstrom) >> -1.592059766 -2.757528403 -0.000000000 >> -1.592059766 2.757528403 -0.000000000 >> 0.000000000 0.000000000 -14.481261589 >> However I only manage to finish the first SCF , >> After that my simulations is stopped and I get these errors >> WARNING: Only users belonging to group cpmd with a valid CPMD license are >> allowed to access CPMD/4.3-CrayIntel-21.09 executables and library files >> Rank 33 [Thu Mar 9 16:14:39 2023] [c4-3c1s0n0] Fatal error in >> PMPI_Alltoall: Message truncated, error stack: >> PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x155538b9d480, >> scount=41, MPI_DOUBLE_COMPLEX, rbuf=0x155531afa4c0, rcount=41, >> MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed >> MPIR_Alltoall_impl(716).............: >> MPIDI_CRAY_ugni_alltoall(377).......: >> MPIC_Irecv(785).....................: >> MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 688 bytes received >> but buffer size is 656 >> Rank 43 [Thu Mar 9 16:14:39 2023] [c4-3c1s0n1] Fatal error in >> PMPI_Alltoall: Message truncated, error stack: >> PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x1555397b6280, >> scount=35, MPI_DOUBLE_COMPLEX, rbuf=0x1555342f92c0, rcount=35, >> MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed >> MPIR_Alltoall_impl(716).............: >> MPIDI_CRAY_ugni_alltoall(377).......: >> MPIC_Irecv(785).....................: >> MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 592 bytes received >> but buffer size is 560 >> Rank 14 [Thu Mar 9 16:14:39 2023] [c4-3c0s15n3] Fatal error in >> PMPI_Alltoall: Message truncated, error stack: >> PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x15553f1f3c80, >> scount=47, MPI_DOUBLE_COMPLEX, rbuf=0x15552a2c8d00, rcount=47, >> MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed >> MPIR_Alltoall_impl(716).............: >> MPIDI_CRAY_ugni_alltoall(377).......: >> MPIC_Irecv(785).....................: >> MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 784 bytes received >> but buffer size is 752 >> I was wondering if you could give me advice of how to fix this, or if there >> is an issue in my input >> Best >> Andres Ortega-Guerrero >> _______________________________________________ >> 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 >> <http://www.max-centre.eu/>) >> users mailing list users@lists.quantum-espresso.org >> <mailto:users@lists.quantum-espresso.org> >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine Italy, > +39-0432-558216<efield.zip>
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_______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
