<div><br></div><div>perhaps the following helps to track down where things go wrong.</div><div><br></div><div>i just updated cp2k to the latest cvs and ran with 2 MPI tasks the H2O-32.inp </div><div>benchmark file. output is identical between OMP_NUM_THREADS=1 and</div><div>OMP_NUM_THREADS=2 until i reach this output.</div><div><br></div><div><br></div><div>with one thread:</div><div><div> ----------------------------------- OT ---------------------------------------</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div><br></div><div> Electronic density on regular grids: -255.9999972509 0.0000027491</div><div> Core density on regular grids: 255.9999999997 -0.0000000003</div><div> Total charge density on r-space grids: 0.0000027487</div><div> Total charge density g-space grids: 0.0000027487</div><div><br></div><div><br></div><div> Core Hamiltonian energy: 424.9326981392</div><div> Hartree energy: 577.5530255740</div><div> Exchange-correlation energy: -129.1348019384</div><div> Coulomb (electron-electron) energy: 261.5717237448</div><div> Maximum deviation from MO S-orthonormality 0.4229E-12</div><div> Minimum/Maximum MO magnitude 0.3562E+00 0.3521E+01</div><div> 1 OT DIIS 0.15E+00 1.4 0.01909729 -529.3015728815 -5.29E+02</div></div><div><br></div><div><br></div><div>with two threads:</div><div><br></div><div> ----------------------------------- OT ---------------------------------------</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div><br></div><div> Electronic density on regular grids: -140.0786039192 115.9213960808</div><div> Core density on regular grids: 255.9999999997 -0.0000000003</div><div> Total charge density on r-space grids: 115.9213960805</div><div> Total charge density g-space grids: -82.9977475763</div><div><br></div><div><br></div><div> Core Hamiltonian energy: 424.9326981392</div><div> Hartree energy: 1368.0021602823</div><div> Exchange-correlation energy: -391.6132000948</div><div> Coulomb (electron-electron) energy: 197.3468594016</div><div> Maximum deviation from MO S-orthonormality 0.4229E-12</div><div> Minimum/Maximum MO magnitude 0.3562E+00 0.3521E+01</div><div> 1 OT DIIS 0.15E+00 1.0 0.10264462 -1.3308363296 -1.33E+00</div><div><br></div><div><br></div><div>the funny thing is that 140.0786039192+115.9213960808 = 256.0000000000</div><div>so it looks as if some information is accumulated in the wrong way.</div><div><br></div><div>can anybody lend me a hand in locating where this could happen?</div><div><br></div><div>as a reminder. this only goes wrong if using more than one thread and</div><div>using more than one MPI task.</div><div><br></div><div>thanks,</div><div> axel.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div>