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[求助]
pwscf计算能带出错 已有2人参与
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QE自带的Si示例是可以运行的 但是我自己建的mos2运行却一直出现如下错误： ######################################## # WARNING: there are pending errors # PENDING ERROR (ierr=1) # ERROR IN: iotk_open_write (iotk_files.f90:341) # CVS Revision: 1.20 # Error opening file unit=90000 file=/home/luyaosong/espresso/pseudo/.x binary=F new=F iostat=2 # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=3) # ERROR IN: iotk_getline (iotk_scan.f90:947) # CVS Revision: 1.23 # iostat=5001 # ERROR IN: iotk_scan_tag (iotk_scan.f90:593) # CVS Revision: 1.23 # ERROR IN: iotk_scan (iotk_scan.f90:821) # CVS Revision: 1.23 # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl ######################################################################################################################## 对于第一个错误 iotk_open 一直不知道问题出在哪里 望大家可以提示一下！ 下面两个错误 看到其他虫友讨论说是只装了 IFORT未安装ICC，所以正在下载，不知道能否解决！ 跪求大家帮忙！！ |
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我之前编译可能安装不全 都是用的QE自带的编译器。 重新安装了parallel_studio_xe_2015和Openmpi 后运行出现新错误： It looks like opal_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during opal_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): opal_shmem_base_select failed --> Returned value -1 instead of OPAL_SUCCESS -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like orte_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during orte_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): opal_init failed --> Returned value Error (-1) instead of ORTE_SUCCESS -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like orte_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during orte_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): opal_init failed --> Returned value Error (-1) instead of ORTE_SUCCESS -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like orte_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during orte_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): opal_init failed --> Returned value Error (-1) instead of ORTE_SUCCESS -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like orte_init failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during orte_init; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): opal_init failed --> Returned value Error (-1) instead of ORTE_SUCCESS -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like MPI_INIT failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during MPI_INIT; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): ompi_mpi_init: ompi_rte_init failed --> Returned "Error" (-1) instead of "Success" (0) -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like MPI_INIT failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during MPI_INIT; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): ompi_mpi_init: ompi_rte_init failed --> Returned "Error" (-1) instead of "Success" (0) -------------------------------------------------------------------------- -------------------------------------------------------------------------- It looks like MPI_INIT failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during MPI_INIT; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): ompi_mpi_init: ompi_rte_init failed --> Returned "Error" (-1) instead of "Success" (0) -------------------------------------------------------------------------- *** An error occurred in MPI_Init -------------------------------------------------------------------------- It looks like MPI_INIT failed for some reason; your parallel process is likely to abort. There are many reasons that a parallel process can fail during MPI_INIT; some of which are due to configuration or environment problems. This failure appears to be an internal failure; here's some additional information (which may only be relevant to an Open MPI developer): ompi_mpi_init: ompi_rte_init failed --> Returned "Error" (-1) instead of "Success" (0) -------------------------------------------------------------------------- *** An error occurred in MPI_Init *** An error occurred in MPI_Init *** on a NULL communicator *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, *** and potentially your MPI job) *** on a NULL communicator *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, *** and potentially your MPI job) *** on a NULL communicator *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, *** and potentially your MPI job) *** An error occurred in MPI_Init *** on a NULL communicator *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort, *** and potentially your MPI job) [Amer:9203] Local abort before MPI_INIT completed successfully; not able to aggregate error messages, and not able to guarantee that all other processes were killed! [Amer:9204] Local abort before MPI_INIT completed successfully; not able to aggregate error messages, and not able to guarantee that all other processes were killed! [Amer:9201] Local abort before MPI_INIT completed successfully; not able to aggregate error messages, and not able to guarantee that all other processes were killed! [Amer:9202] Local abort before MPI_INIT completed successfully; not able to aggregate error messages, and not able to guarantee that all other processes were killed! |
7楼2016-12-10 14:18:51
souledge
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2楼2016-12-08 15:24:30
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输入文件如下： &CONTROL calculation = 'scf' , restart_mode = 'from_scratch', outdir = '/home/luyaosong/QE/qe-6.0/bin/mos2/' , pseudo_dir = '/home/luyaosong/QE/qe-6.0/bin/mos2/' , prefix = 'mos2' , / &SYSTEM ibrav = 4, celldm(1) = 5.9716, celldm(3) = 12, nat = 3, ntyp = 2, ecutwfc = 50, ecutrho = 410, nbnd = 8, exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS conv_thr = 1.0d-10 , / ATOMIC_SPECIES Mo 95.94 Mo.pz-spn-rrkjus_psl.0.2.UPF S 32.066 S.pz-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS (alat) S 0.500000000 0.288675130 1.974192764 Mo 0.000000000 0.577350270 2.462038339 S 0.000000000 -0.577350270 2.950837559 K_POINTS automatic 16 16 1 0 0 0 求指点！ |
3楼2016-12-09 16:03:46
【答案】应助回帖
感谢参与，应助指数 +1
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我也做过这个，&control calculation = 'relax', prefix='MoS2', pseudo_dir='/home/ g/Code/espresso-5.1.1/pseudo' outdir = './tmp', nstep = 200, tstress = .true., tprnfor = .true., etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-3, / &system ibrav= 4, celldm(1) = 5.97153455363, celldm(3)= 10, nat= 3, ntyp= 2, ecutwfc = 80.0, ecutrho = 600, occupations = 'smearing', smearing = 'gaussian', degauss = 1.d-8, / &electrons conv_thr = 1.d-10 / &ions ion_dynamics = 'bfgs' / &cell cell_dynamics = 'bfgs' / ATOMIC_SPECIES Mo 95.94 Mo.pbe-spn-kjpaw_psl.0.3.0.UPF S 32.065 S.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS S 0.00 0.57735026919 3.4982879746835 Mo 0.00 0.00000000000 4.00000000000 S 0.00 0.57735026919 4.5017120253165 K_POINTS automatic 15 15 1 0 0 0 这是我的优化文件，你看一下吧，自洽在另一个电脑上不方便，优化和自洽也差不多，你对比一下吧 |
4楼2016-12-09 17:47:39
20