Dear all, I am getting a strange error while performing scf calculation using two different Hubbard U values for my system. When I use U=3.5 eV job runs fine but for U=7.4 the job stops after some iterations(very close to convergence). I tried a lot to overcome this problem but unable to sort out by myself. Any help would be highly appreciated. I attach the Input , output and the error file below .
Thanks Paresh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140927/ea141a4e/attachment.html -------------- next part -------------- Fatal error in PMPI_Bcast: Other MPI error, error stack: PMPI_Bcast(2112)........: MPI_Bcast(buf=0x6a3f050, count=9752, MPI_DOUBLE_PRECISION, root=0, comm=0x84000004) failed MPIR_Bcast_impl(1670)...: I_MPIR_Bcast_intra(1887): Failure during collective MPIR_Bcast_intra(1524)..: Failure during collective Fatal error in PMPI_Bcast: Other MPI error, error stack: PMPI_Bcast(2112)........: MPI_Bcast(buf=0x4fbff50, count=9752, MPI_DOUBLE_PRECISION, root=0, comm=0x84000004) failed MPIR_Bcast_impl(1670)...: I_MPIR_Bcast_intra(1887): Failure during collective MPIR_Bcast_intra(1524)..: Failure during collective Fatal error in PMPI_Bcast: Other MPI error, error stack: PMPI_Bcast(2112)........: MPI_Bcast(buf=0x5f42730, count=9752, MPI_DOUBLE_PRECISION, root=0, comm=0x84000004) failed MPIR_Bcast_impl(1670)...: I_MPIR_Bcast_intra(1887): Failure during collective MPIR_Bcast_intra(1524)..: Failure during collective [4:n46] unexpected disconnect completion event from [36:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 4 [8:n46] unexpected disconnect completion event from [40:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 8 [100:n121] unexpected disconnect completion event from [36:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 100 [52:n52] unexpected disconnect completion event from [36:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 52 [104:n121] unexpected disconnect completion event from [40:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 104 [56:n52] unexpected disconnect completion event from [40:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 56 [116:n129] unexpected disconnect completion event from [100:n121] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 116 [68:n118] unexpected disconnect completion event from [4:n46] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 68 [84:n113] unexpected disconnect completion event from [100:n121] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 84 [20:n50] unexpected disconnect completion event from [36:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 20 [24:n50] unexpected disconnect completion event from [40:n51] Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0 internal ABORT - process 24 -------------- next part -------------- A non-text attachment was scrubbed... Name: CaRuO3.scf_U=3.5.in Type: application/octet-stream Size: 2375 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140927/ea141a4e/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: CaRuO3.scf_U=3.5.out Type: application/octet-stream Size: 29697 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140927/ea141a4e/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: CaRuO3.scf_U=7.4.in Type: application/octet-stream Size: 2375 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140927/ea141a4e/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: CaRuO3.scf_U=7.4.out Type: application/octet-stream Size: 23252 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140927/ea141a4e/attachment-0003.obj
