<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"><style>body { line-height: 1.5; }body { font-size: 10.5pt; font-family: Tahoma; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span>Dear all</div><div><br></div><div>I compiled QE-7.1 on my Centos7 system with Intel oneAPI 2022; and I used pseudopotentials from pslibrary1.0.0.</div><div><br></div><div>When I ran a SCF calculation with only carbon, the calculation ended normally. When I ran a SCF calculation with carbon and gold, the calculation ceased with error. The output file went as:</div><div><br></div><div>......skipped contents......</div><div><br></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"> Initial potential from superposition of free atoms<br><br> starting charge 527.9947, renormalised to 528.0000<br><br> negative rho (up, down): 3.569E-03 0.000E+00<br> Message from routine qexsd_readschema :<br> xml data file ./Au.save/data-file-schema.xml not found<br> Cannot read wfcs: file not found<br> Starting wfcs are 432 randomized atomic wfcs</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">And I got error message in the command window as follow:</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Abort(201931269) on node 4 (rank 4 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:<br>PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffce2cfc908) failed<br>PMPI_Comm_free(85).: Null communicator<br>Abort(604584453) on node 8 (rank 8 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:<br>PMPI_Comm_free(137): MPI_Comm_free(comm=0x7fffb2de8b88) failed<br>PMPI_Comm_free(85).: Null communicator<br>Abort(805911045) on node 20 (rank 20 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack:<br>PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffc7a797f08) failed<br>PMPI_Comm_free(85).: Null communicator<br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Could anyone tell me what was going wrong here?</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Thanks</span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><br></span></div><div><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Mr. Yang LIU</span></div><div></div>
<div><span><div style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt"><br></div></span></div>
</body></html>