| 查看: 3386 | 回复: 3 | ||
[求助]
QE并行求PDOS报错
|
|
并行求PDOS，终端显示： [customer@node01 ~]$ mpirun -np 4 projwfc.x<MC.pdos.in>MC.pdos.out application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 输出pdos.out文件显示： Program PROJWFC v.5.1 starts on 15Jul2015 at 9:12:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file S.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized file Mo.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 469 156 46 31535 6036 990 Max 470 157 47 31540 6050 995 Sum 1879 625 187 126155 24179 3975 Gaussian broadening (read from input): ngauss,degauss= 1 0.020000 Calling projwave .... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/customer/./MC.wfc2" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/customer/./MC.wfc3" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/home/customer/./MC.wfc4" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 请问是什么原因，不太懂该怎么处理？ |
回复此楼» 猜你喜欢
国自然申请五篇代表作大比拼，感觉这个是最重要的
已经有4人回复
-
E0414, 我的本子有没有希望？
已经有13人回复
-
看《给阿ma的情书》有感
已经有4人回复
-
雷雨
已经有3人回复
-
青A35岁以下通知答辩了吗
已经有3人回复
-
希望面上有个好结果
已经有7人回复
-
三区计算机方向期刊推荐
已经有5人回复
-
sci论文二审求助
已经有5人回复
2楼2015-07-15 11:56:25
3楼2015-07-15 15:12:42
4楼2020-09-24 10:21:27