<div>Hello everyone,<br /><br />please find below my CP2K input. I made an Al crystal with a single molecule of CO2 on Avogadro software, and wrote this input file below. I am running it above melting temperature of Al. Can anyone tell me if I am overspecifying anything? I am a little confused by the Open MPI error I get (also below the code). Thank you kindly in advance!<br /><br /></div>&GLOBAL<br /> PROJECT_NAME Al_CO2_C1<br /> RUN_TYPE MD<br /> PRINT_LEVEL LOW<br /> SAVE_MEM T<br />&END GLOBAL<br /><br />&MOTION<br /> &MD<br /> ENSEMBLE NPT_F<br /> STEPS 25000<br /> TEMPERATURE 1.2000000000000000E+03<br /> &BAROSTAT<br /> PRESSURE 1.0100000000000000E+00<br /> &END BAROSTAT<br /> &END MD<br />&END MOTION<br /> <br /> <br />&FORCE_EVAL<br /> METHOD QS<br /> &DFT<br /> BASIS_SET_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data//BASIS_MOLOPT<br /> POTENTIAL_FILE_NAME /shared/centos7/cp2k/cp2k-6.1.0/data//POTENTIAL<br /> CHARGE 0<br /> &SCF<br /> EPS_SCF 1.0E-6 # convergence threshold for total energy<br /> SCF_GUESS ATOMIC<br /> &END SCF<br /> &MGRID<br /> CUTOFF 250 # plane-wave cutoff for the charge density [Rydbergs]<br /> COMMENSURATE<br /> &END MGRID<br /> &XC # parameters for exchange-correlation functional<br /> &XC_FUNCTIONAL PBE<br /> &END XC_FUNCTIONAL<br /> &XC_GRID # some tricks to speed up the calculation of the xc potential<br /> XC_DERIV SPLINE2_smooth<br /> XC_SMOOTH_RHO NN10<br /> &END XC_GRID<br /> &END XC<br /> &END DFT<br /> &SUBSYS<br /> &KIND Al<br /> ELEMENT Al<br /> BASIS_SET SZV-GTH<br /> POTENTIAL GTH-PBE-q3<br /> &END KIND<br /> &KIND C<br /> ELEMENT C<br /> BASIS_SET SZV-GTH<br /> POTENTIAL GTH-PBE-q4<br /> &END KIND <br /> &KIND O<br /> ELEMENT O<br /> BASIS_SET SZV-GTH<br /> POTENTIAL GTH-PBE-q6<br /> &END KIND<br /> &CELL<br /> A 15.0000000 0.0000000 0.0000000<br /> B 0.0000000 15.0000000 0.0000000<br /> C 0.0000000 0.0000000 15.0000000<br /> PERIODIC XYZ<br /> MULTIPLE_UNIT_CELL 1 1 1<br /> &END CELL<br /> &COORD<br /> Al 0.00000 0.00000 0.00000<br /> Al 7.50000 3.75000 2.50000<br /> Al 3.75000 0.00000 2.50000<br /> Al 3.75000 3.75000 0.00000<br /> Al 7.50000 0.00000 0.00000<br /> Al 7.50000 7.50000 0.00000<br /> Al 7.50000 0.00000 5.00000<br /> Al 0.00000 7.50000 0.00000<br /> Al 0.00000 7.50000 5.00000<br /> Al 0.00000 0.00000 5.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 0.00000 3.75000 2.50000<br /> Al 3.75000 7.50000 2.50000<br /> Al 3.75000 3.75000 5.00000<br /> Al 7.50000 0.00000 0.00000<br /> Al 15.00000 3.75000 2.50000<br /> Al 11.25000 0.00000 2.50000<br /> Al 11.25000 3.75000 0.00000<br /> Al 15.00000 0.00000 0.00000<br /> Al 15.00000 7.50000 0.00000<br /> Al 15.00000 0.00000 5.00000<br /> Al 7.50000 7.50000 0.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 7.50000 0.00000 5.00000<br /> Al 15.00000 7.50000 5.00000<br /> Al 7.50000 3.75000 2.50000<br /> Al 11.25000 7.50000 2.50000<br /> Al 11.25000 3.75000 5.00000<br /> Al 0.00000 7.50000 0.00000<br /> Al 7.50000 11.25000 2.50000<br /> Al 3.75000 7.50000 2.50000<br /> Al 3.75000 11.25000 0.00000<br /> Al 7.50000 7.50000 0.00000<br /> Al 7.50000 15.00000 0.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 0.00000 15.00000 0.00000<br /> Al 0.00000 15.00000 5.00000<br /> Al 0.00000 7.50000 5.00000<br /> Al 7.50000 15.00000 5.00000<br /> Al 0.00000 11.25000 2.50000<br /> Al 3.75000 15.00000 2.50000<br /> Al 3.75000 11.25000 5.00000<br /> Al 7.50000 7.50000 0.00000<br /> Al 15.00000 11.25000 2.50000<br /> Al 11.25000 7.50000 2.50000<br /> Al 11.25000 11.25000 0.00000<br /> Al 15.00000 7.50000 0.00000<br /> Al 15.00000 15.00000 0.00000<br /> Al 15.00000 7.50000 5.00000<br /> Al 7.50000 15.00000 0.00000<br /> Al 7.50000 15.00000 5.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 15.00000 15.00000 5.00000<br /> Al 7.50000 11.25000 2.50000<br /> Al 11.25000 15.00000 2.50000<br /> Al 11.25000 11.25000 5.00000<br /> Al 0.00000 0.00000 5.00000<br /> Al 7.50000 3.75000 7.50000<br /> Al 3.75000 0.00000 7.50000<br /> Al 3.75000 3.75000 5.00000<br /> Al 7.50000 0.00000 5.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 7.50000 0.00000 10.00000<br /> Al 0.00000 7.50000 5.00000<br /> Al 0.00000 7.50000 10.00000<br /> Al 0.00000 0.00000 10.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 0.00000 3.75000 7.50000<br /> Al 3.75000 7.50000 7.50000<br /> Al 3.75000 3.75000 10.00000<br /> Al 7.50000 0.00000 5.00000<br /> Al 15.00000 3.75000 7.50000<br /> Al 11.25000 0.00000 7.50000<br /> Al 11.25000 3.75000 5.00000<br /> Al 15.00000 0.00000 5.00000<br /> Al 15.00000 7.50000 5.00000<br /> Al 15.00000 0.00000 10.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 7.50000 0.00000 10.00000<br /> Al 15.00000 7.50000 10.00000<br /> Al 7.50000 3.75000 7.50000<br /> Al 11.25000 7.50000 7.50000<br /> Al 11.25000 3.75000 10.00000<br /> Al 0.00000 7.50000 5.00000<br /> Al 7.50000 11.25000 7.50000<br /> Al 3.75000 7.50000 7.50000<br /> Al 3.75000 11.25000 5.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 7.50000 15.00000 5.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 0.00000 15.00000 5.00000<br /> Al 0.00000 15.00000 10.00000<br /> Al 0.00000 7.50000 10.00000<br /> Al 7.50000 15.00000 10.00000<br /> Al 0.00000 11.25000 7.50000<br /> Al 3.75000 15.00000 7.50000<br /> Al 3.75000 11.25000 10.00000<br /> Al 7.50000 7.50000 5.00000<br /> Al 15.00000 11.25000 7.50000<br /> Al 11.25000 7.50000 7.50000<br /> Al 11.25000 11.25000 5.00000<br /> Al 15.00000 7.50000 5.00000<br /> Al 15.00000 15.00000 5.00000<br /> Al 15.00000 7.50000 10.00000<br /> Al 7.50000 15.00000 5.00000<br /> Al 7.50000 15.00000 10.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 15.00000 15.00000 10.00000<br /> Al 7.50000 11.25000 7.50000<br /> Al 11.25000 15.00000 7.50000<br /> Al 11.25000 11.25000 10.00000<br /> Al 0.00000 0.00000 10.00000<br /> Al 7.50000 3.75000 12.50000<br /> Al 3.75000 0.00000 12.50000<br /> Al 3.75000 3.75000 10.00000<br /> Al 7.50000 0.00000 10.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 8.37531 3.33323 14.03022<br /> Al 0.00000 7.50000 10.00000<br /> Al 0.00000 7.50000 15.00000<br /> Al 0.00000 0.00000 15.00000<br /> Al 7.50000 7.50000 15.00000<br /> Al 0.00000 3.75000 12.50000<br /> Al 3.75000 7.50000 12.50000<br /> Al 3.75000 3.75000 15.00000<br /> Al 7.50000 0.00000 10.00000<br /> Al 15.00000 3.75000 12.50000<br /> Al 11.25000 0.00000 12.50000<br /> Al 11.25000 3.75000 10.00000<br /> Al 15.00000 0.00000 10.00000<br /> Al 15.00000 7.50000 10.00000<br /> Al 15.00000 0.00000 15.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 7.50000 7.50000 15.00000<br /> Al 7.50000 0.00000 15.00000<br /> Al 15.00000 7.50000 15.00000<br /> Al 7.50000 3.75000 12.50000<br /> Al 11.25000 7.50000 12.50000<br /> Al 11.25000 3.75000 15.00000<br /> Al 0.00000 7.50000 10.00000<br /> Al 7.50000 11.25000 12.50000<br /> Al 3.75000 7.50000 12.50000<br /> Al 3.75000 11.25000 10.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 7.50000 15.00000 10.00000<br /> Al 7.50000 7.50000 15.00000<br /> Al 0.00000 15.00000 10.00000<br /> Al 0.00000 15.00000 15.00000<br /> Al 0.00000 7.50000 15.00000<br /> Al 7.50000 15.00000 15.00000<br /> Al 0.00000 11.25000 12.50000<br /> Al 3.75000 15.00000 12.50000<br /> Al 3.75000 11.25000 15.00000<br /> Al 7.50000 7.50000 10.00000<br /> Al 15.00000 11.25000 12.50000<br /> Al 11.25000 7.50000 12.50000<br /> Al 11.25000 11.25000 10.00000<br /> Al 15.00000 7.50000 10.00000<br /> Al 15.00000 15.00000 10.00000<br /> Al 15.00000 7.50000 15.00000<br /> Al 7.50000 15.00000 10.00000<br /> Al 7.50000 15.00000 15.00000<br /> Al 7.50000 7.50000 15.00000<br /> Al 15.00000 15.00000 15.00000<br /> Al 7.50000 11.25000 12.50000<br /> Al 11.25000 15.00000 12.50000<br /> Al 11.25000 11.25000 15.00000<br /> C 6.31336 7.90494 6.67474<br /> O 7.25666 8.30983 7.29041<br /> O 5.37005 7.50005 6.05906<br /> UNIT armstrong<br /> &END COORD<br /> &END SUBSYS<br /> &PRINT<br /> &FORCES ON<br /> &END FORCES<br /> &END PRINT<br />&END FORCE_EVAL<br /><div>$END</div><div><br /></div><div><br /></div><div>______________________________________________________________________________<br />
<span><br />[[57845,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: c0279
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------</span>
</div>
<p></p>
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