版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

返回列表

zuocuiping

木蟲 (職業(yè)作家)

應(yīng)助: 14 (小學(xué)生)
金幣: 5069.9
散金: 966
紅花: 60
帖子: 4021
在線: 1596.2小時(shí)
蟲號(hào): 890422
注冊(cè): 2009-11-01
性別: GG
專業(yè): 半導(dǎo)體光電子器件

[求助] USPEX使用錯(cuò)誤

請(qǐng)問我使用uspex軟件，出現(xiàn)下面的錯(cuò)誤
{index exceeds array bounds.

error in submitjob_local (line 27)
jobnumber = b(1:end_marker(1)-1);

error in submitjob (line 23)
jobnumber = submitjob_local();

error in submitjobs_neb (line 26)
pop_struc.population(do_now).jobid = submitjob(do_now);

error in vcneb (line 14)
submitjobs_neb();

error in neb_start (line 49)
vcneb();
} 看了看說的submitjob_local。m文件%step 3: to get the jobid from the screen message
end_marker = findstr(b,'.');
jobnumber = b(1:end_marker(1)-1); 這也沒有什么錯(cuò)誤
看了看submitjob 文件，
function jobnumber = submitjob(ind_no)

global pop_struc
global org_struc

step = pop_struc.population(ind_no).step;
code = org_struc.abinitiocode(step);
dimension = org_struc.dimension;
jobnumber = 0;

if org_struc.abinitiocode(step) == 0 % no optimization at all! (used in order optimization)
jobnumber = 0.02;

elseif org_struc.platform == 0 %nonparallel

jobnumber=100;
[a,b]=unix(org_struc.commandexecutable{step});
if org_struc.numparallelcalcs > 1
      disp([ 'individual ' num2str(ind_no) ' @ step ' num2str(step) ' is submitted']);
end
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform == 1 %from user local submission
jobnumber = submitjob_local();
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform == 2 %from user remote submission
jobnumber = submitjob_remote(org_struc.remotefolder, pop_struc.population(ind_no).folder);
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform == 3 %cfn
fp = fopen('myrun_cfn', 'w');
fprintf(fp, '#!/bin/sh\n');
fprintf(fp, '#pbs -l nodes=1:ppn=8,walltime=1:30:00\n');
fprintf(fp, '#pbs -n uspex\n');
fprintf(fp, '#pbs -j oe\n');
fprintf(fp, '#pbs -v \n');
fprintf(fp, 'cd ${pbs_o_workdir}\n');
fprintf(fp, '/home1/qzhu/source/mpi/bin/mpirun -np 8 /home1/qzhu/source/vasp.5.2/vasp > vasp.out\n');
fclose(fp);
[a,b]=unix(['qsub myrun_cfn'])
end_marker = findstr(b,'.');
jobnumber = b(1:end_marker(1)-1);
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform==4 %qsh

if code == 12
      numproc = 1;
      minproc = 1;
else
      numproc = org_struc.numprocessors(step);
      if numproc > 8
         minproc = 8;
         numproc = 8;
      else
         minproc = numproc;
      end
end

totalnowpath = [org_struc.homepath '/calcfold' num2str(pop_struc.population(ind_no).folder)];
[a,b]=unix(['cat /dev/null > myrun_qsh']);
[a,b]=unix(['echo "#!/bin/sh"          >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -sp 60"       >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -q  intel"    >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -a  intelmpi"  >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -o  output" >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -r  \"span[ptile=' num2str(numproc) ']\"" >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -j uspex-',num2str(ind_no),'s',num2str(pop_struc.population(ind_no).step),'"  >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -w 06:00"    >> myrun_qsh']);
[a,b]=unix(['echo "#bsub -n ' num2str(minproc) ' "       >> myrun_qsh']);
if code == 1
      [a,b]=unix(['echo "yhrun.lsf vasp-vdw"  >> myrun_qsh']);
elseif code == 3
      [a,b]=unix(['echo "gulp < input > output"  >> myrun_qsh']);
elseif code == 4
      [a,b]=unix(['echo "mpirun.lsf lammps < lammps.in "  >> myrun_qsh']);
elseif code == 9
      [a,b]=unix(['echo "mpirun.lsf aims.x > fhi_output"  >> myrun_qsh']);
elseif code == 11
      [a,b]=unix(['echo "runcastep.sh -np 8 cstp >> log"  >> myrun_qsh']);
elseif code == 12
      if dimension ~= -4
         [a,b]=unix(['echo "bash ./tinker.sh"  >> myrun_qsh']);
      else
         [a,b]=unix(['echo "python \$uspexpath/functionfolder/uspex/m400/random_protein/random_protein.py input 1 pseudo memory > output"  >> myrun_qsh']);
      end
elseif code == 13
      [a,b]=unix(['echo "mopac2012.exe input.mop"  >> myrun_qsh']);
elseif code == 14
      [a,b]=unix(['echo "mpirun.lsf boltztrap boltztrap.def > boltztrap.output" >> myrun_qsh']);
end
[a,b]=unix(['bsub < myrun_qsh > job.info']);
[a,b] =unix([' cat job.info | grep job']);
disp(b);
start_marker=findstr(b,'<');
end_marker = findstr(b,'>');
jobnumber = b(start_marker(1)+1:end_marker(1)-1);
disp([ 'individual : ' num2str(ind_no) ' -- jobid :', num2str(jobnumber) ]);

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform==5 %qsh2

if code == 12
      numproc = 1;
      minproc = 1;
else
      numproc = org_struc.numprocessors(step);
      if numproc > 8
         minproc = 8;
         numproc = 8;
      else
         minproc = numproc;
      end
end

totalnowpath = [org_struc.homepath '/calcfold' num2str(pop_struc.population(ind_no).folder)];
[nothing, nothing] = unix(['cat /dev/null > myrun_qsh']);
[nothing, nothing] = unix(['echo "#!/bin/sh"          >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -sp 60"       >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -q  amd"    >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -a  intelmpi"  >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -o  output" >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -r  \"span[ptile=' num2str(numproc) ']\"" >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -j uspex-',num2str(ind_no),'s',num2str(pop_struc.population(ind_no).step),'"  >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -w 06:00"    >> myrun_qsh']);
[nothing, nothing] = unix(['echo "#bsub -n ' num2str(minproc) ' "       >> myrun_qsh']);
if code == 1
      [nothing, nothing] = unix(['echo "yhrun.lsf vasp-vdw"  >> myrun_qsh']);
elseif code == 3
      [nothing, nothing] = unix(['echo "gulp < input > output"  >> myrun_qsh']);
elseif code == 4
      [nothing, nothing] = unix(['echo "mpirun.lsf lammps < lammps.in > lammps.out "  >> myrun_qsh']);
elseif code == 9
      [nothing, nothing] = unix(['echo "mpirun.lsf aims.x > fhi_output"  >> myrun_qsh']);
elseif code == 11
      [a,b]=unix(['echo "runcastep.sh -np 8 cstp >> log"  >> myrun_qsh']);
elseif code == 12
      if dimension ~= -4
         [a,b]=unix(['echo "bash ./tinker.sh"  >> myrun_qsh']);
      else
         [a,b]=unix(['echo "python \$uspexpath/functionfolder/uspex/m400/random_protein/random_protein.py input 1 pseudo memory > output"  >> myrun_qsh']);
      end
elseif code == 13
      [a,b]=unix(['echo "mopac2012.exe input.mop"  >> myrun_qsh']);
elseif code == 14
      [a,b]=unix(['echo "mpirun.lsf boltztrap boltztrap.def > boltztrap.output" >> myrun_qsh']);
end
[nothing, nothing] = unix(['bsub < myrun_qsh > job.info']);
[a,b] =unix([' cat job.info | grep job']);
disp(b);
start_marker=findstr(b,'<');
end_marker = findstr(b,'>');
jobnumber = b(start_marker(1)+1:end_marker(1)-1);
disp([ 'individual : ' num2str(ind_no) ' -- jobid :', num2str(jobnumber) ]);

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform ==6 %xservde

[nothing, nothing] = unix('cat /dev/null > job');
[nothing, nothing] = unix('echo "#\$ -s /bin/bash" > job');
[nothing, nothing] = unix('echo "#\$ -n r30" >> job');
[nothing, nothing] = unix('echo "#\$ -cwd" >> job');
[nothing, nothing] = unix('echo "#\$ -l arch=darwin-x86" >> job');
[nothing, nothing] = unix(['echo "#\$ -pe openmpi ' num2str(numprocessors) '" >> job']);
[nothing, nothing] = unix('echo ". ~/.bashrc" >> job');
[nothing, nothing] = unix('echo "hostname" >> job');
[nothing, nothing] = unix(['echo "' org_struc.commandexecutable{step} '" >> job']);
% qsub script | awk '{print $3}'
[a,v] = unix('qsub job');
start_marker = 1; % format: your job 248264 ("looki"

has been submitted
end_marker = findstr(v,')');
jobnumber = v(10:end_marker(1)-2)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform ==7 %mipt-cluster
totalnowpath = [org_struc.homepath '/calcfold' num2str(pop_struc.population(ind_no).folder)];

[nothing, nothing] = unix(['cat /dev/null > myrun_mipt']);
[nothing, nothing] = unix(['echo "#!/bin/sh"  >> myrun_mipt']);
[nothing, nothing] = unix(['echo "#sbatch -o out"  >> myrun_mipt']);
[nothing, nothing] = unix(['echo "#sbatch -p work "  >> myrun_mipt']);
[nothing, nothing] = unix(['echo "#sbatch -j uspex-' num2str(pop_struc.generation),'i',num2str(ind_no),'s',num2str(pop_struc.population(ind_no).step),'"  >> myrun_mipt']);
[nothing, nothing] = unix(['echo "#sbatch -t 06:00:00"  >> myrun_mipt']);
[nothing, nothing] = unix(['echo "#sbatch -n 1"  >> myrun_mipt']);

[nothing, nothing] = unix(['echo cd ' totalnowpath ' >> myrun_mipt']);
[nothing, nothing] = unix(['echo mpdboot >>myrun_mipt']);
[nothing, nothing] = unix(['echo "mpirun -np 16  vasp-vdw> log" >> myrun_mipt']);
[nothing, nothing] = unix(['echo mpdallexit >>myrun_mipt']);

ind_no
[a,b] = unix(['sbatch myrun_mipt '] );
start_marker=findstr(b,'job ');
jobnumber = b(start_marker(1)+4:end-1);
disp([ 'individual : ' num2str(ind_no) ' -- jobid :', num2str(jobnumber) ]);
elseif org_struc.platform ==8 %npu
totalnowpath = [org_struc.homepath '/calcfold' num2str(pop_struc.population(ind_no).folder)];
cd (totalnowpath)
%step 1: to prepare the job script which is required by your supercomputer
fp = fopen('jobrun', 'w');
fprintf(fp, '#!/bin/sh \n');
fprintf(fp, '#pbs -n uspex \n');
fprintf(fp, '#pbs -l nodes=1:ppn=8 \n');
fprintf(fp, '#pbs -l walltime=6:00:00 \n');
fprintf(fp, '#pbs -q batch \n');
fprintf(fp, '#pbs -v \n');
fprintf(fp, '#pbs -s /bin/bash \n');
fprintf(fp, 'source /export/opensource/vasp.5.2/vaspenvset.sh \n');
fprintf(fp, 'exec=~/bin/vasp53 \n');
fprintf(fp, 'mpi_home=/export/compiler/intel/impi/4.1.0.024 \n');
fprintf(fp, 'np=`wc -l < $pbs_nodefile` \n');
fprintf(fp, ['cd ' totalnowpath ' \n']);
fprintf(fp, '$mpi_home/bin/mpirun -machinefile $pbs_nodefile -np $np $exec > out \n');
fclose(fp);

[a,b]=unix(['qsub jobrun']);
end_marker = findstr(b,'.');
jobnumber = b(1:end_marker(1)-1);
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
elseif org_struc.platform == 9 % cfn workshop 2014
fp = fopen('myrun_cfn', 'w');
fprintf(fp, '#!/bin/sh\n');
fprintf(fp, '#pbs -l nodes=1:ppn=8,walltime=1:30:00 -q cfn_workshop\n');
fprintf(fp, ['#pbs -n uspex' num2str(ind_no), 's' ,num2str(pop_struc.population(ind_no).step) '\n']);
fprintf(fp, '#pbs -j oe\n');
fprintf(fp, '#pbs -v \n');
fprintf(fp, 'ulimit -s unlimited\n');
fprintf(fp, 'source /opt/intel/2013/bin/compilervars.sh intel64\n');
fprintf(fp, 'cd ${pbs_o_workdir}\n');
fprintf(fp, '/software/mpi/openmpi/1.8.1-intel/bin/mpirun -np 8 /software/workshop14/bin/vaspp > vasp.out\n');
fclose(fp);
[a,b]=unix(['qsub myrun_cfn'])
end_marker = findstr(b,'.');
jobnumber = b(1:end_marker(1)-1);
elseif org_struc.platform == 10 % unn supercomputer (supz)
totalnowpath = [org_struc.homepath '/calcfold' num2str(pop_struc.population(ind_no).folder)];
jobname = [num2str(pop_struc.generation),'i',num2str(ind_no),'s',num2str(pop_struc.population(ind_no).step)];
unix(['cat /dev/null > myrun_unn']);
unix(['echo "#!/bin/sh"  >> myrun_unn']);
unix(['echo "#sbatch -o out"  >> myrun_unn']);
unix(['echo "#sbatch -p all "  >> myrun_unn']);
unix(['echo "#sbatch -j ' jobname '-uspex"  >> myrun_unn']);
unix(['echo "#sbatch -t 06:00:00"  >> myrun_unn']);
unix(['echo "#sbatch -n 1"  >> myrun_unn']);
unix(['echo "#sbatch -n 16"  >> myrun_unn']);
unix(['echo "" >> myrun_unn']);
unix(['echo cd ' totalnowpath ' >> myrun_unn']);
unix(['echo "srun vasp > log" >> myrun_unn']);
[a,b] = unix(['sbatch myrun_unn '] );
start_marker=findstr(b,'job ');
jobnumber = b(start_marker(1)+4:end-1);
disp([ 'individual : ' num2str(ind_no) ' -- jobid :', num2str(jobnumber) ]);
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
end

if isempty(jobnumber)
jobnumber = 0;
end

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
if org_struc.platform > 0
cd([org_struc.homepath,'/calcfoldtemp']);
id=['.job-gen',num2str(pop_struc.generation),'ind',num2str(ind_no),'step',num2str(pop_struc.population(ind_no).step),'fold',num2str(pop_struc.population(ind_no).folder)];
[a,b]=unix(['touch ' num2str(jobnumber), id]);

id=['generation ' num2str(pop_struc.generation), ' step ' num2str(num2str(pop_struc.population(ind_no).step)) ' of structure ' num2str(ind_no),' at calcfold' num2str(pop_struc.population(ind_no).folder) ' : jobid ' num2str(jobnumber) ];
[a,b]=unix(['echo -n "' id,'  submitted " >> jobs.history ' ]);
[a,b]=unix(['echo -e `date +"%b%d-%t"` >> jobs.history ' ]);
end
太多了，沒有看懂
submitjobs_neb 這個(gè)文件我計(jì)算中根本沒有看到這個(gè)文件
不知道怎么處理，謝謝做過的人交流一下！

回復(fù)此樓

» 猜你喜歡

288求調(diào)劑085600材料與化工已經(jīng)有8人回復(fù)
304求調(diào)劑已經(jīng)有5人回復(fù)
289求調(diào)劑已經(jīng)有11人回復(fù)
0817化學(xué)工程與技術(shù)312分求調(diào)劑已經(jīng)有5人回復(fù)
267化工調(diào)劑求助已經(jīng)有6人回復(fù)
中科大材料299求調(diào)劑已經(jīng)有12人回復(fù)
274求調(diào)劑已經(jīng)有14人回復(fù)
一志愿哈爾濱工業(yè)大學(xué)0856材料與化工，前三科206，總分283，求調(diào)劑已經(jīng)有7人回復(fù)
A區(qū)一本交叉課題組，低分調(diào)劑，招收機(jī)械電子信息通信等交叉方向已經(jīng)有48人回復(fù)
278求調(diào)劑已經(jīng)有5人回復(fù)

1樓 2019-04-20 20:55:03

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

zuocuiping

木蟲 (職業(yè)作家)

應(yīng)助: 14 (小學(xué)生)
金幣: 5069.9
散金: 966
紅花: 60
帖子: 4021
在線: 1596.2小時(shí)
蟲號(hào): 890422
注冊(cè): 2009-11-01
性別: GG
專業(yè): 半導(dǎo)體光電子器件

請(qǐng)幫主刪帖，已經(jīng)解決了，謝謝

發(fā)自小木蟲Android客戶端

贊一下

回復(fù)此樓

2樓2019-04-21 22:25:29

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

617844651

金蟲 (正式寫手)

應(yīng)助: 2 (幼兒園)
金幣: 4931.2
散金: 134
紅花: 5
帖子: 797
在線: 126小時(shí)
蟲號(hào): 1644558
注冊(cè): 2012-02-26
性別: GG
專業(yè): 金屬非晶態(tài)、準(zhǔn)晶和納米晶

請(qǐng)問樓主是怎么解決的，可以分享一下嗎？我也遇到同樣的問題

發(fā)自小木蟲Android客戶端

贊一下

回復(fù)此樓

3樓2019-06-18 08:18:37

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

zuocuiping

木蟲 (職業(yè)作家)

應(yīng)助: 14 (小學(xué)生)
金幣: 5069.9
散金: 966
紅花: 60
帖子: 4021
在線: 1596.2小時(shí)
蟲號(hào): 890422
注冊(cè): 2009-11-01
性別: GG
專業(yè): 半導(dǎo)體光電子器件

引用回帖:

3樓: Originally posted by 617844651 at 2019-06-18 08:18:37
請(qǐng)問樓主是怎么解決的，可以分享一下嗎？我也遇到同樣的問題

這個(gè)是提交腳本沒有寫好

發(fā)自小木蟲Android客戶端

贊一下(2人)

回復(fù)此樓

4樓2019-08-16 23:32:51

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

physicsshh

新蟲 (初入文壇)

應(yīng)助: 0 (幼兒園)
金幣: 56.5
帖子: 31
在線: 31.3小時(shí)
蟲號(hào): 21278051
注冊(cè): 2020-02-27
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

引用回帖:

4樓: Originally posted by zuocuiping at 2019-08-16 23:32:51
這個(gè)是提交腳本沒有寫好
...

師兄好，想請(qǐng)教一下這個(gè)問題的解決方法，我現(xiàn)在也遇到了一樣的情況。期待您的寶貴建議，謝謝！

贊一下

回復(fù)此樓

5樓2022-04-25 11:05:42

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

zuocuiping

木蟲 (職業(yè)作家)

應(yīng)助: 14 (小學(xué)生)
金幣: 5069.9
散金: 966
紅花: 60
帖子: 4021
在線: 1596.2小時(shí)
蟲號(hào): 890422
注冊(cè): 2009-11-01
性別: GG
專業(yè): 半導(dǎo)體光電子器件

引用回帖:

5樓: Originally posted by physicsshh at 2022-04-25 11:05:42
師兄好，想請(qǐng)教一下這個(gè)問題的解決方法，我現(xiàn)在也遇到了一樣的情況。期待您的寶貴建議，謝謝！...

修改提交的腳本

發(fā)自小木蟲Android客戶端

回復(fù)此樓

6樓2022-06-25 12:45:16

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

煙雨舟行

金蟲 (正式寫手)

應(yīng)助: 0 (幼兒園)
金幣: 796.4
散金: 671
沙發(fā): 1
帖子: 694
在線: 63.9小時(shí)
蟲號(hào): 21460109
注冊(cè): 2020-03-13
性別: MM
專業(yè): 材料物理化學(xué)

您好，我在計(jì)算算例1時(shí)，因?yàn)槲抑挥幸粋€(gè)節(jié)點(diǎn)所以把批量計(jì)算改為了單節(jié)點(diǎn)計(jì)算（whichcluster=0，numparallelcalcs=1），計(jì)算結(jié)果兩個(gè)文件都報(bào)錯(cuò)了，ERROR文件：Many structures failed after relaxation,
Plz check the input files. Results maybe unreliable.
Possible reasons: high bestFrac, bad optimization parameters or contraints.(把bestFrac改小還是一樣的錯(cuò)誤）。Warning：Read_VASP : VASP SCF is not converged! CalcFlod1中也沒有進(jìn)行計(jì)算。。。。。。。。。。。。。。。請(qǐng)問您有沒有遇到這種情況？或者您知道這是為什么嗎？

發(fā)自小木蟲Android客戶端

贊一下

回復(fù)此樓

7樓2022-07-22 11:07:45

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

相關(guān)版塊跳轉(zhuǎn) 我要訂閱樓主 zuocuiping 的主題更新

返回列表

最具人氣熱帖推薦 [查看全部]		作者	回/看	最后發(fā)表

[考研] 物理學(xué)求調(diào)劑 +3	sx宋 2026-03-05	3/150	2026-03-07 14:38 by lishahe
[教師之家] 售SCI一區(qū)T0P文章，我:8.O.5.5.1.O.5.4,科目齊全,可+急 +3	7mzg0e04z2 2026-03-06	5/250	2026-03-07 13:02 by 68vlfw6g5q
[考研] 復(fù)試調(diào)劑 +7	呼呼？~+123456 2026-03-05	10/500	2026-03-06 16:07 by @颯颯颯颯
[考研] 化學(xué)專業(yè)調(diào)劑 +5	好好好1233 2026-03-04	6/300	2026-03-06 15:38 by @颯颯颯颯
[考研] 一志愿華中科技大學(xué)，化學(xué)專業(yè)344分，求調(diào)劑 +7	邢xing1 2026-03-02	7/350	2026-03-06 09:14 by guoweigw
[考研] 281電子信息求調(diào)劑 +5	jhtfeybgj 2026-03-02	9/450	2026-03-05 09:36 by 085400調(diào)劑黨
[考研] 320材料一志愿西工大專碩英二數(shù)二有兩年光伏工作經(jīng)驗(yàn) +5	錘某人 2026-03-04	8/400	2026-03-05 09:24 by oxidpl
[考研] 320材料與化工，求調(diào)劑 +6	鶴遨予卿 2026-03-04	8/400	2026-03-04 20:47 by wutongshun
[考研] 266求調(diào)劑 +7	哇塞王帥 2026-03-03	7/350	2026-03-04 20:30 by 一切OK
[考研] 材料專碩346求調(diào)劑 +3	旺一下 2026-03-04	3/150	2026-03-04 16:26 by sslc1985
[考研] 0703 總分319求調(diào)劑 +4	Xinyuu 2026-03-02	4/200	2026-03-03 22:58 by 讓我們一起快樂
[考研] 0703化學(xué)306調(diào)劑 +4	26要上岸 2026-03-03	4/200	2026-03-03 20:08 by yoyohj0427
[基金申請(qǐng)] 請(qǐng)問大家，研究風(fēng)險(xiǎn)與應(yīng)對(duì)措施那里，大家都怎么寫呢？ +3	cauasen 2026-03-02	3/150	2026-03-03 19:43 by Tide man
[考研] 290求調(diào)劑 +9	ErMiao1020 2026-03-02	9/450	2026-03-03 18:03 by linlonghao
[考研] 材料工程專碩283求調(diào)劑 5+8	，！？ 2026-03-02	10/500	2026-03-03 12:01 by EBSD
[考研] 298求調(diào)劑 +10	人間唯你是清歡 2026-02-28	14/700	2026-03-02 22:49 by 人間唯你是清歡
[考研] 0856求調(diào)劑285 +11	呂仔龍 2026-02-28	11/550	2026-03-02 20:15 by hypershenger
[考研] 306分材料調(diào)劑 +5	chuanzhu川燭 2026-03-01	6/300	2026-03-02 19:51 by 張曉芳0105
[考研] 275求調(diào)劑 +7	明遠(yuǎn)求學(xué) 2026-03-01	7/350	2026-03-02 19:22 by zhukairuo
[考研] 一志愿鄭大材料學(xué)碩298分，求調(diào)劑 +6	wsl111 2026-03-01	6/300	2026-03-02 11:00 by ydudjddnd