<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Dear Paolo, </span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Thank you for your response,</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">I was wondering if is QE using internally CPMD. </span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">I am using Piz-Daint QE, and I get this error </span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Could someone tell me why I get this error?</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Is it because QE is calling CPMD for this, and I dont have access to CPMD?</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Best</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Andres</span><br><div><br><blockquote type="cite"><div>On 22 Mar 2023, at 16:20, Paolo Giannozzi <paolo.giannozzi@uniud.it> wrote:</div><br class="Apple-interchange-newline"><div><meta charset="UTF-8"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">It works for me (see attached)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Paolo</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">On 22/03/2023 09:49, Ortega Guerrero, Andres wrote:</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><blockquote type="cite" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; text-decoration: none;"><span class="Apple-tab-span" style="white-space: pre;"> </span><br>You don't often get email from<span class="Apple-converted-space"> </span><a href="mailto:andres.ortega-guerrero@empa.ch">andres.ortega-guerrero@empa.ch</a>. Learn why this is important <<a href="https://aka.ms/LearnAboutSenderIdentification">https://aka.ms/LearnAboutSenderIdentification</a>><br><span class="Apple-tab-span" style="white-space: pre;"> </span><br>Dear Users,<br>I am interested in conducting a relax calculation while I am applying a finite homogeneous electric field<br>Like in this paper (<a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602">https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602</a><span class="Apple-converted-space"> </span><<a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602">https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602</a>>)<br>&CONTROL<br> <span class="Apple-converted-space"> </span>calculation = 'relax'<br> <span class="Apple-converted-space"> </span>etot_conv_thr = 1.0000000000d-05<br> <span class="Apple-converted-space"> </span>forc_conv_thr = 1.0000000000d-04<br> <span class="Apple-converted-space"> </span>outdir = './out/'<br> <span class="Apple-converted-space"> </span>prefix = 'mos2'<br> <span class="Apple-converted-space"> </span>pseudo_dir = './pseudo/'<br> <span class="Apple-converted-space"> </span>verbosity = 'high'<br> <span class="Apple-converted-space"> </span>lelfield = .true.<br> <span class="Apple-converted-space"> </span>nberrycyc = 4<br> <span class="Apple-converted-space"> </span>lberry = .true.<br>/<br>&SYSTEM<br> <span class="Apple-converted-space"> </span>ecutrho = 2.8000000000d+02<br> <span class="Apple-converted-space"> </span>ecutwfc = 3.5000000000d+01<br> <span class="Apple-converted-space"> </span>degauss = 0.01<br> <span class="Apple-converted-space"> </span>ibrav = 0<br> <span class="Apple-converted-space"> </span>nat = 6<br> <span class="Apple-converted-space"> </span>nosym = .false.<br> <span class="Apple-converted-space"> </span>ntyp = 2<br> <span class="Apple-converted-space"> </span>occupations = 'fixed'<br> <span class="Apple-converted-space"> </span>nbnd = 48<br>/<br>&ELECTRONS<br> <span class="Apple-converted-space"> </span>conv_thr = 1.0000000000d-8<br> <span class="Apple-converted-space"> </span>electron_maxstep = 500<br> <span class="Apple-converted-space"> </span>mixing_beta = 2.0000000000d-01<br> <span class="Apple-converted-space"> </span>efield_cart(1) = 0.0001<br> <span class="Apple-converted-space"> </span>efield_cart(2) = 0.000<br> <span class="Apple-converted-space"> </span>efield_cart(3) = 0.000<br>/<br>&IONS<br> <span class="Apple-converted-space"> </span>ion_dynamics = 'damp'<br>/<br>ATOMIC_SPECIES<br>Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf<br>S 32.065 s_pbe_v1.4.uspp.F.UPF<br>ATOMIC_POSITIONS (crystal)<br>Mo 0.6666666667 0.3333333333 0.7500000000<br>Mo 0.3333333333 0.6666666667 0.2500000000<br>S 0.3333333333 0.6666666667 0.6420675408<br>S 0.6666666667 0.3333333333 0.1420675408<br>S 0.3333333333 0.6666666667 0.8579324592<br>S 0.6666666667 0.3333333333 0.3579324592<br>K_POINTS automatic<br>13 13 3 0 0 0<br>CELL_PARAMETERS (angstrom)<br> <span class="Apple-converted-space"> </span>-1.592059766 -2.757528403 -0.000000000<br> <span class="Apple-converted-space"> </span>-1.592059766 2.757528403 -0.000000000<br> 0.000000000 0.000000000 -14.481261589<br>However I only manage to finish the first SCF ,<br>After that my simulations is stopped and I get these errors<br>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<br>Rank 33 [Thu Mar 9 16:14:39 2023] [c4-3c1s0n0] Fatal error in PMPI_Alltoall: Message truncated, error stack:<br>PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x155538b9d480, scount=41, MPI_DOUBLE_COMPLEX, rbuf=0x155531afa4c0, rcount=41, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed<br>MPIR_Alltoall_impl(716).............:<br>MPIDI_CRAY_ugni_alltoall(377).......:<br>MPIC_Irecv(785).....................:<br>MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 688 bytes received but buffer size is 656<br>Rank 43 [Thu Mar 9 16:14:39 2023] [c4-3c1s0n1] Fatal error in PMPI_Alltoall: Message truncated, error stack:<br>PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x1555397b6280, scount=35, MPI_DOUBLE_COMPLEX, rbuf=0x1555342f92c0, rcount=35, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed<br>MPIR_Alltoall_impl(716).............:<br>MPIDI_CRAY_ugni_alltoall(377).......:<br>MPIC_Irecv(785).....................:<br>MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 592 bytes received but buffer size is 560<br>Rank 14 [Thu Mar 9 16:14:39 2023] [c4-3c0s15n3] Fatal error in PMPI_Alltoall: Message truncated, error stack:<br>PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x15553f1f3c80, scount=47, MPI_DOUBLE_COMPLEX, rbuf=0x15552a2c8d00, rcount=47, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed<br>MPIR_Alltoall_impl(716).............:<br>MPIDI_CRAY_ugni_alltoall(377).......:<br>MPIC_Irecv(785).....................:<br>MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 784 bytes received but buffer size is 752<br>I was wondering if you could give me advice of how to fix this, or if there is an issue in my input<br>Best<br>Andres Ortega-Guerrero<br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/">www.max-centre.eu</a>)<br>users mailing list<span class="Apple-converted-space"> </span><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></blockquote><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">--<span class="Apple-converted-space"> </span></span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;"><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216</span><span id="cid:0E8B5E82-E17A-40C6-A933-79A2287ED765"><efield.zip></span></div></blockquote></div><br></body></html>