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[求助]
siesta并行计算错误
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本人是siesta新手，用openmpi来并行的，在计算H2S时出现了下面的错误，但是计算BP的时候就没报错。 ==================================== Begin CG opt. move = 0 ==================================== outcoor: Atomic coordinates (Ang): 8.53353715 8.81264029 11.27020717 1 1 S 7.66083717 8.35054027 11.27020717 2 2 H 9.40623712 8.29924027 11.27020717 2 3 H outcell: Unit cell vectors (Ang): 16.229900 0.000000 0.000000 0.000000 15.897400 0.000000 0.000000 0.000000 20.000000 outcell: Cell vector modules (Ang) : 16.229900 15.897400 20.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 5160.2642 New_DM. Step: 1 Initializing Density Matrix... initdm: Initial spin polarization (Qup-Qdown) = 4.000000 New grid distribution: 1 1 1: 90 1: 81 1: 54 2 1: 90 1: 81 55: 108 InitMesh: MESH = 180 x 162 x 216 = 6298560 InitMesh: (bp) = 90 x 81 x 108 = 787320 InitMesh: Mesh cutoff (required, used) = 280.000 286.998 Ry ExtMesh (bp) on 0 = 150 x 137 x 114 = 2342700 New grid distribution: 2 1 1: 90 1: 81 1: 61 2 1: 90 1: 81 62: 108 New grid distribution: 3 1 1: 90 1: 81 1: 61 2 1: 90 1: 81 62: 108 Setting up quadratic distribution... ExtMesh (bp) on 0 = 150 x 137 x 121 = 2486550 PhiOnMesh: Number of (b)points on node 0 = 444690 PhiOnMesh: nlist on node 0 = 116005 ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libopen-pal.so.40 00007F233C6C2B25 Unknown Unknown Unknown libopen-pal.so.40 00007F233C61C7BB Unknown Unknown Unknown mca_pml_ob1.so 00007F23343AE50D Unknown Unknown Unknown libmpi.so.40 00007F233D462828 Unknown Unknown Unknown libmpi_mpifh.so.4 00007F233D75B873 Unknown Unknown Unknown siesta 0000000000A5A6F2 Unknown Unknown Unknown siesta 0000000000A2710C Unknown Unknown Unknown siesta 0000000000A307E8 Unknown Unknown Unknown siesta 00000000009D9B98 Unknown Unknown Unknown siesta 000000000045DCCA Unknown Unknown Unknown siesta 00000000005D9AB7 Unknown Unknown Unknown siesta 0000000000621B60 Unknown Unknown Unknown siesta 00000000009AD47B Unknown Unknown Unknown siesta 000000000040C62C Unknown Unknown Unknown libc.so.6 00007F233D035830 Unknown Unknown Unknown siesta 000000000040C519 Unknown Unknown Unknown -------------------------------------------------------------------------- mpirun noticed that process rank 0 with PID 0 on node xsy-X555DG exited on signal 11 (Segmentation fault). -------------------------------------------------------------------------- |
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