Problems with running dpgen init #1238
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It seems an internal VASP error. Is there anything wrong related to DP-GEN? |
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When I run dpgen_init, it shows that the task was committed three times without success. I looked up the solution in the other discussion, and there was no solution. My machine.json file runs the case's dpgen_run without a problem.thanks for your help
dpdispatcher.log:
2023-06-02 09:22:08,087 - INFO : info:check_all_finished: False
2023-06-02 09:22:08,119 - INFO : job: 8ae41700f001ecbdc9e1befb8b2e85e3e310be67 submit; job_id is 58123
2023-06-02 12:59:43,184 - INFO : job: 8ae41700f001ecbdc9e1befb8b2e85e3e310be67 58123 terminated;fail_cout is 1; resubmitting job
2023-06-02 12:59:43,281 - INFO : job:8ae41700f001ecbdc9e1befb8b2e85e3e310be67 re-submit after terminated; new job_id is 75308
2023-06-02 12:59:43,673 - INFO : job:8ae41700f001ecbdc9e1befb8b2e85e3e310be67 job_id:75308 after re-submitting; the state now is <JobStatus.running: 3>
2023-06-02 16:44:50,614 - INFO : job: 8ae41700f001ecbdc9e1befb8b2e85e3e310be67 75308 terminated;fail_cout is 2; resubmitting job
2023-06-02 16:44:50,648 - INFO : job:8ae41700f001ecbdc9e1befb8b2e85e3e310be67 re-submit after terminated; new job_id is 93176
2023-06-02 16:44:51,032 - INFO : job:8ae41700f001ecbdc9e1befb8b2e85e3e310be67 job_id:93176 after re-submitting; the state now is <JobStatus.running: 3>
2023-06-02 20:27:26,957 - INFO : job: 8ae41700f001ecbdc9e1befb8b2e85e3e310be67 93176 terminated;fail_cout is 3; resubmitting job
error:
nohup: ignoring input
Traceback (most recent call last):
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpdispatcher/submission.py", line 287, in handle_unexpected_submission_state
job.handle_unexpected_job_state()
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpdispatcher/submission.py", line 732, in handle_unexpected_job_state
raise RuntimeError(
RuntimeError: job:8ae41700f001ecbdc9e1befb8b2e85e3e310be67 93176 failed 3 times.job_detail:{'8ae41700f001ecbdc9e1befb8b2e85e3e310be67': {'job_task_list': [{'command': 'mpirun -n 24 /opt/software/vasp.5.4.4/bin/vasp_std', 'task_work_path': 'sys-0016', 'forward_files': ['POSCAR', 'INCAR', 'POTCAR'], 'backward_files': ['OUTCAR', 'CONTCAR'], 'outlog': 'fp.log', 'errlog': 'fp.log'}], 'resources': {'number_node': 1, 'cpu_per_node': 24, 'gpu_per_node': 0, 'queue_name': 'batch', 'group_size': 5, 'custom_flags': [], 'strategy': {'if_cuda_multi_devices': False, 'ratio_unfinished': 0.0}, 'para_deg': 1, 'module_purge': False, 'module_unload_list': [], 'module_list': [], 'source_list': [], 'envs': {}, 'prepend_script': [], 'append_script': [], 'wait_time': 0, 'kwargs': {}}, 'job_state': <JobStatus.terminated: 4>, 'job_id': 93176, 'fail_count': 3}}
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yb/deepmd-kit/bin/dpgen", line 8, in
sys.exit(main())
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpgen/main.py", line 233, in main
args.func(args)
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpgen/data/gen.py", line 1561, in gen_init_bulk
run_vasp_relax(jdata, mdata)
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpgen/data/gen.py", line 1189, in run_vasp_relax
submission.run_submission()
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpdispatcher/submission.py", line 252, in run_submission
self.handle_unexpected_submission_state()
File "/home/yb/deepmd-kit/lib/python3.10/site-packages/dpdispatcher/submission.py", line 290, in handle_unexpected_submission_state
raise RuntimeError(
RuntimeError: Meet errors will handle unexpected submission state.
Debug information: remote_root==/home/yb/CJT/Tem/C.POSCAR/WORK/47e8e092816b927ec6ec5ddf6770dbc7d58f212d.
Debug information: submission_hash==47e8e092816b927ec6ec5ddf6770dbc7d58f212d.
Please check the dirs and scripts in remote_root. The job information mentioned above may help.
machine.json:
{
"api_version": "1.0",
"deepmd_version": "2.2.2",
"train" :[
{
"command": "dp",
"machine": {
"batch_type": "Shell",
"context_type": "local",
"local_root" : "./",
"remote_root" : "/home/yb/CJT/Tem/C.POSCAR/WORK"
"model_devi":
[{
"command": "mpirun -n 4 lmp -i input.lammps",
"machine": {
"batch_type": "Shell",
"context_type": "local",
"local_root" : "./",
"remote_root" : "/home/yb/CJT/Tem/C.POSCAR/WORK"
},
"resources": {
"number_node": 1,
"cpu_per_node": 24,
"gpu_per_node": 0,
"group_size": 10
}
}],
"fp":
[{
"command": "mpirun -n 24 /opt/software/vasp.5.4.4/bin/vasp_std",
"machine": {
"batch_type": "Shell",
"context_type": "local",
"local_root" : "./",
"remote_root" : "/home/yb/CJT/Tem/C.POSCAR/WORK",
"remote_profile": {
"hostname": "",
"username": "",
"password": "**",
"port" : 22
}
},
"resources": {
"number_node": 1,
"cpu_per_node": 24,
"gpu_per_node": 0,
"queue_name": "batch",
"group_size": 5
]
}
fp.log：
running on 24 total cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on 4 cores, 6 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 04 2017 10:17:10) complex
POSCAR found type information on POSCAR C
POSCAR found : 1 types and 16 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
generate k-points for: 4 4 4
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.270550930748E+03 0.27055E+03 -0.21641E+04 3024 0.110E+03
DAV: 2 0.101552912396E+02 -0.26040E+03 -0.25838E+03 3798 0.181E+02
DAV: 3 -0.240246627252E+02 -0.34180E+02 -0.33304E+02 3216 0.616E+01
DAV: 4 -0.277823697260E+02 -0.37577E+01 -0.34934E+01 5616 0.151E+01
DAV: 5 -0.281355168216E+02 -0.35315E+00 -0.33663E+00 4236 0.503E+00 0.357E+00
RMM: 6 -0.278492343503E+02 0.28628E+00 -0.13456E+00 3417 0.331E+00 0.159E+00
RMM: 7 -0.278770596342E+02 -0.27825E-01 -0.81391E-01 3690 0.241E+00 0.122E+00
RMM: 8 -0.278990153787E+02 -0.21956E-01 -0.43112E-01 4290 0.673E-01 0.525E-01
RMM: 9 -0.279201938329E+02 -0.21178E-01 -0.11974E-01 4311 0.398E-01 0.610E-01
RMM: 10 -0.279243327944E+02 -0.41390E-02 -0.39807E-02 3703 0.393E-01 0.252E-01
RMM: 11 -0.279280765497E+02 -0.37438E-02 -0.47714E-02 4314 0.174E-01 0.154E-01
RMM: 12 -0.279284068284E+02 -0.33028E-03 -0.75527E-03 3985 0.125E-01 0.579E-02
RMM: 13 -0.279290331031E+02 -0.62627E-03 -0.62693E-03 4322 0.531E-02 0.410E-02
RMM: 14 -0.279291712981E+02 -0.13820E-03 -0.13036E-03 4318 0.265E-02 0.253E-02
RMM: 15 -0.279293060195E+02 -0.13472E-03 -0.90285E-04 4315 0.199E-02 0.224E-02
RMM: 16 -0.279293662763E+02 -0.60257E-04 -0.51995E-04 3960 0.134E-02 0.168E-02
RMM: 17 -0.279293940571E+02 -0.27781E-04 -0.29206E-04 3681 0.106E-02 0.110E-02
RMM: 18 -0.279294072787E+02 -0.13222E-04 -0.14032E-04 2852 0.634E-03 0.515E-03
RMM: 19 -0.279294162340E+02 -0.89553E-05 -0.84720E-05 2559 0.491E-03 0.449E-03
RMM: 20 -0.279294219474E+02 -0.57134E-05 -0.49676E-05 2141 0.372E-03 0.246E-03
RMM: 21 -0.279294254881E+02 -0.35406E-05 -0.31053E-05 2068 0.353E-03 0.170E-03
RMM: 22 -0.279294276996E+02 -0.22115E-05 -0.19364E-05 1530 0.256E-03 0.147E-03
RMM: 23 -0.279294295623E+02 -0.18627E-05 -0.16906E-05 1488 0.232E-03 0.107E-03
RMM: 24 -0.279294311749E+02 -0.16126E-05 -0.13376E-05 1402 0.209E-03 0.959E-04
RMM: 25 -0.279294328866E+02 -0.17117E-05 -0.14500E-05 1351 0.197E-03 0.980E-04
RMM: 26 -0.279294823628E+02 -0.49476E-04 -0.45207E-05 1282 0.185E-03 0.259E-03
RMM: 27 -0.279295009584E+02 -0.18596E-04 -0.10346E-04 1272 0.186E-03 0.342E-03
RMM: 28 -0.279295046604E+02 -0.37020E-05 -0.33690E-05 1470 0.180E-03 0.365E-03
RMM: 29 -0.279295066132E+02 -0.19528E-05 -0.19216E-05 1453 0.179E-03 0.357E-03
RMM: 30 -0.279295075271E+02 -0.91386E-06 -0.89355E-06 1342 0.178E-03
1 F= -.27929508E+02 E0= -.27910535E+02 d E =-.279295E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.221E-08 g(S)= 0.427E+01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.427E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.351515412691E+02 -0.72220E+01 -0.74448E+01 3024 0.359E+01 0.841E+00
RMM: 2 -0.329921838824E+02 0.21594E+01 -0.37505E+00 3024 0.679E+00 0.383E+00
RMM: 3 -0.325229680529E+02 0.46922E+00 -0.33050E+00 3024 0.543E+00 0.517E-01
RMM: 4 -0.325271379423E+02 -0.41699E-02 -0.78935E-02 3024 0.106E+00 0.464E-01
RMM: 5 -0.325248585684E+02 0.22794E-02 -0.71207E-03 3433 0.263E-01 0.387E-01
RMM: 6 -0.325245395871E+02 0.31898E-03 -0.32454E-02 3024 0.613E-01 0.284E-01
RMM: 7 -0.325239148080E+02 0.62478E-03 -0.10596E-03 3322 0.124E-01 0.248E-01
RMM: 8 -0.325219577123E+02 0.19571E-02 -0.32658E-03 3024 0.168E-01 0.106E-01
RMM: 9 -0.325217152629E+02 0.24245E-03 -0.77833E-04 3079 0.832E-02 0.538E-02
RMM: 10 -0.325216930087E+02 0.22254E-04 -0.12374E-04 3547 0.319E-02 0.380E-02
RMM: 11 -0.325216864248E+02 0.65840E-05 -0.31774E-05 3653 0.113E-02 0.322E-02
RMM: 12 -0.325216756332E+02 0.10792E-04 -0.96687E-06 3143 0.104E-02 0.241E-02
RMM: 13 -0.325216649664E+02 0.10667E-04 -0.28447E-05 3030 0.179E-02 0.114E-02
RMM: 14 -0.325216638349E+02 0.11315E-05 -0.29301E-05 3034 0.177E-02 0.376E-03
RMM: 15 -0.325216640073E+02 -0.17243E-06 -0.21614E-06 2030 0.462E-03
2 F= -.32521664E+02 E0= -.32507350E+02 d E =-.459216E+01
trial-energy change: -4.592156 1 .order -4.499840 -4.267452 -4.732229
step: 3.8436(harm= 4.0000) dis= 0.00001 next Energy= -41.372575 (dE=-0.134E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733831229253E+02 -0.40861E+02 -0.72546E+02 3024 0.125E+02 0.261E+01
RMM: 2 -0.545579104337E+02 0.18825E+02 -0.31045E+01 3024 0.214E+01 0.125E+01
RMM: 3 -0.500235147259E+02 0.45344E+01 -0.29590E+01 3024 0.178E+01 0.184E+00
RMM: 4 -0.500653367052E+02 -0.41822E-01 -0.69176E-01 3026 0.370E+00 0.154E+00
RMM: 5 -0.500794881929E+02 -0.14151E-01 -0.37105E-01 3024 0.222E+00 0.119E+00
RMM: 6 -0.500437221185E+02 0.35766E-01 -0.31413E-02 3036 0.619E-01 0.666E-01
RMM: 7 -0.500312612678E+02 0.12461E-01 -0.55309E-02 3024 0.779E-01 0.642E-02
RMM: 8 -0.500314697617E+02 -0.20849E-03 -0.24493E-03 3369 0.185E-01 0.274E-02
RMM: 9 -0.500315017991E+02 -0.32037E-04 -0.34703E-04 3967 0.533E-02 0.128E-02
RMM: 10 -0.500315098900E+02 -0.80909E-05 -0.44313E-05 3514 0.201E-02 0.109E-02
RMM: 11 -0.500315091919E+02 0.69812E-06 -0.13097E-05 2667 0.106E-02 0.917E-03
RMM: 12 -0.500315077591E+02 0.14328E-05 -0.56526E-06 2497 0.694E-03 0.445E-03
RMM: 13 -0.500315069675E+02 0.79159E-06 -0.35770E-06 2191 0.659E-03
3 F= -.50031507E+02 E0= -.50026492E+02 d E =-.221020E+02
curvature: -2.92 expect dE=-0.277E+02 dE for cont linesearch -0.277E+02
ZBRENT: increasing intervall
opt : 9.5308 next Energy= -95.438779 (dE=-0.675E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.216233278323E+03 -0.16620E+03 -0.43908E+03 3054 0.394E+02 0.636E+01
RMM: 2 -0.143882190732E+03 0.72351E+02 -0.15013E+02 3024 0.647E+01 0.330E+01
RMM: 3 -0.118411663061E+03 0.25471E+02 -0.94921E+01 3024 0.403E+01 0.634E+00
RMM: 4 -0.118684402850E+03 -0.27274E+00 -0.29250E+00 3024 0.818E+00 0.591E+00
RMM: 5 -0.119660758818E+03 -0.97636E+00 -0.39480E+00 3024 0.850E+00 0.830E+00
RMM: 6 -0.118550479286E+03 0.11103E+01 -0.18159E+00 3024 0.558E+00 0.143E+00
RMM: 7 -0.118538273948E+03 0.12205E-01 -0.88782E-02 3024 0.135E+00 0.344E-01
RMM: 8 -0.118537967000E+03 0.30695E-03 -0.95932E-03 3037 0.437E-01 0.158E-02
RMM: 9 -0.118538259698E+03 -0.29270E-03 -0.17128E-03 3102 0.177E-01 0.132E-01
RMM: 10 -0.118538126977E+03 0.13272E-03 -0.20735E-04 3143 0.580E-02 0.697E-02
RMM: 11 -0.118538068228E+03 0.58749E-04 -0.17406E-04 3024 0.554E-02 0.548E-03
RMM: 12 -0.118538068877E+03 -0.64956E-06 -0.34889E-06 2074 0.794E-03
4 F= -.11853807E+03 E0= -.11853807E+03 d E =-.906086E+02
curvature: -4.79 expect dE=-0.106E+03 dE for cont linesearch -0.106E+03
ZBRENT: increasing intervall
opt : 20.9051 next Energy= -267.613292 (dE=-0.240E+03)
bond charge predicted
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 21
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 23
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 16
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17
running on 24 total cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on 4 cores, 6 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 04 2017 10:17:10) complex
POSCAR found type information on POSCAR C
POSCAR found : 1 types and 16 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
generate k-points for: 4 4 4
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.270550930748E+03 0.27055E+03 -0.21641E+04 3024 0.110E+03
DAV: 2 0.101552912396E+02 -0.26040E+03 -0.25838E+03 3798 0.181E+02
DAV: 3 -0.240246627252E+02 -0.34180E+02 -0.33304E+02 3216 0.616E+01
DAV: 4 -0.277823697257E+02 -0.37577E+01 -0.34934E+01 5616 0.151E+01
DAV: 5 -0.281355168218E+02 -0.35315E+00 -0.33663E+00 4236 0.503E+00 0.357E+00
RMM: 6 -0.278492343497E+02 0.28628E+00 -0.13456E+00 3417 0.331E+00 0.159E+00
RMM: 7 -0.278770596341E+02 -0.27825E-01 -0.81391E-01 3690 0.241E+00 0.122E+00
RMM: 8 -0.278990153786E+02 -0.21956E-01 -0.43112E-01 4290 0.673E-01 0.525E-01
RMM: 9 -0.279201938322E+02 -0.21178E-01 -0.11974E-01 4311 0.398E-01 0.610E-01
RMM: 10 -0.279243327945E+02 -0.41390E-02 -0.39807E-02 3703 0.393E-01 0.252E-01
RMM: 11 -0.279280765498E+02 -0.37438E-02 -0.47714E-02 4314 0.174E-01 0.154E-01
RMM: 12 -0.279284068284E+02 -0.33028E-03 -0.75527E-03 3985 0.125E-01 0.579E-02
RMM: 13 -0.279290331030E+02 -0.62627E-03 -0.62693E-03 4322 0.531E-02 0.410E-02
RMM: 14 -0.279291712979E+02 -0.13819E-03 -0.13036E-03 4318 0.265E-02 0.253E-02
RMM: 15 -0.279293060191E+02 -0.13472E-03 -0.90285E-04 4315 0.199E-02 0.224E-02
RMM: 16 -0.279293662762E+02 -0.60257E-04 -0.51995E-04 3960 0.134E-02 0.168E-02
RMM: 17 -0.279293940564E+02 -0.27780E-04 -0.29206E-04 3681 0.106E-02 0.110E-02
RMM: 18 -0.279294072785E+02 -0.13222E-04 -0.14032E-04 2852 0.634E-03 0.515E-03
RMM: 19 -0.279294162341E+02 -0.89555E-05 -0.84720E-05 2559 0.491E-03 0.449E-03
RMM: 20 -0.279294219471E+02 -0.57130E-05 -0.49676E-05 2141 0.372E-03 0.246E-03
RMM: 21 -0.279294254880E+02 -0.35409E-05 -0.31053E-05 2068 0.353E-03 0.170E-03
RMM: 22 -0.279294276992E+02 -0.22112E-05 -0.19364E-05 1530 0.256E-03 0.147E-03
RMM: 23 -0.279294295625E+02 -0.18633E-05 -0.16906E-05 1488 0.232E-03 0.107E-03
RMM: 24 -0.279294311742E+02 -0.16117E-05 -0.13376E-05 1401 0.209E-03 0.959E-04
RMM: 25 -0.279294328868E+02 -0.17126E-05 -0.14500E-05 1352 0.197E-03 0.980E-04
RMM: 26 -0.279294823629E+02 -0.49476E-04 -0.45207E-05 1282 0.185E-03 0.259E-03
RMM: 27 -0.279295009583E+02 -0.18595E-04 -0.10346E-04 1272 0.186E-03 0.342E-03
RMM: 28 -0.279295046599E+02 -0.37015E-05 -0.33689E-05 1470 0.180E-03 0.365E-03
RMM: 29 -0.279295066130E+02 -0.19532E-05 -0.19216E-05 1453 0.179E-03 0.357E-03
RMM: 30 -0.279295075273E+02 -0.91427E-06 -0.89354E-06 1342 0.178E-03
1 F= -.27929508E+02 E0= -.27910535E+02 d E =-.279295E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.221E-08 g(S)= 0.427E+01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.427E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.351515413760E+02 -0.72220E+01 -0.74448E+01 3024 0.359E+01 0.841E+00
RMM: 2 -0.329921839244E+02 0.21594E+01 -0.37505E+00 3024 0.679E+00 0.383E+00
RMM: 3 -0.325229680820E+02 0.46922E+00 -0.33050E+00 3024 0.543E+00 0.517E-01
RMM: 4 -0.325271379736E+02 -0.41699E-02 -0.78935E-02 3024 0.106E+00 0.464E-01
RMM: 5 -0.325248586025E+02 0.22794E-02 -0.71207E-03 3433 0.263E-01 0.387E-01
RMM: 6 -0.325245396160E+02 0.31899E-03 -0.32454E-02 3024 0.613E-01 0.284E-01
RMM: 7 -0.325239148415E+02 0.62477E-03 -0.10596E-03 3322 0.124E-01 0.248E-01
RMM: 8 -0.325219577397E+02 0.19571E-02 -0.32658E-03 3024 0.168E-01 0.106E-01
RMM: 9 -0.325217152918E+02 0.24245E-03 -0.77833E-04 3079 0.832E-02 0.538E-02
RMM: 10 -0.325216930376E+02 0.22254E-04 -0.12374E-04 3547 0.319E-02 0.380E-02
RMM: 11 -0.325216864533E+02 0.65843E-05 -0.31774E-05 3653 0.113E-02 0.322E-02
RMM: 12 -0.325216756621E+02 0.10791E-04 -0.96685E-06 3143 0.104E-02 0.241E-02
RMM: 13 -0.325216649949E+02 0.10667E-04 -0.28447E-05 3030 0.179E-02 0.114E-02
RMM: 14 -0.325216638632E+02 0.11317E-05 -0.29301E-05 3034 0.177E-02 0.376E-03
RMM: 15 -0.325216640360E+02 -0.17283E-06 -0.21615E-06 2030 0.462E-03
2 F= -.32521664E+02 E0= -.32507350E+02 d E =-.459216E+01
trial-energy change: -4.592157 1 .order -4.499840 -4.267452 -4.732229
step: 3.8436(harm= 4.0000) dis= 0.00001 next Energy= -41.372576 (dE=-0.134E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733831314761E+02 -0.40861E+02 -0.72546E+02 3024 0.125E+02 0.261E+01
RMM: 2 -0.545579143218E+02 0.18825E+02 -0.31045E+01 3024 0.214E+01 0.125E+01
RMM: 3 -0.500235174186E+02 0.45344E+01 -0.29590E+01 3024 0.178E+01 0.184E+00
RMM: 4 -0.500653394085E+02 -0.41822E-01 -0.69176E-01 3026 0.370E+00 0.154E+00
RMM: 5 -0.500794909649E+02 -0.14152E-01 -0.37105E-01 3024 0.222E+00 0.119E+00
RMM: 6 -0.500437248061E+02 0.35766E-01 -0.31413E-02 3036 0.619E-01 0.666E-01
RMM: 7 -0.500312639669E+02 0.12461E-01 -0.55309E-02 3024 0.779E-01 0.642E-02
RMM: 8 -0.500314724611E+02 -0.20849E-03 -0.24493E-03 3369 0.185E-01 0.274E-02
RMM: 9 -0.500315044988E+02 -0.32038E-04 -0.34703E-04 3967 0.533E-02 0.128E-02
RMM: 10 -0.500315125891E+02 -0.80903E-05 -0.44313E-05 3514 0.201E-02 0.109E-02
RMM: 11 -0.500315118912E+02 0.69793E-06 -0.13097E-05 2667 0.106E-02 0.917E-03
RMM: 12 -0.500315104584E+02 0.14327E-05 -0.56526E-06 2497 0.694E-03 0.445E-03
RMM: 13 -0.500315096667E+02 0.79166E-06 -0.35770E-06 2191 0.659E-03
3 F= -.50031510E+02 E0= -.50026494E+02 d E =-.221020E+02
curvature: -2.92 expect dE=-0.277E+02 dE for cont linesearch -0.277E+02
ZBRENT: increasing intervall
opt : 9.5308 next Energy= -95.438790 (dE=-0.675E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.216233317128E+03 -0.16620E+03 -0.43908E+03 3054 0.394E+02 0.636E+01
RMM: 2 -0.143882215172E+03 0.72351E+02 -0.15013E+02 3024 0.647E+01 0.330E+01
RMM: 3 -0.118411680127E+03 0.25471E+02 -0.94921E+01 3024 0.403E+01 0.634E+00
RMM: 4 -0.118684419874E+03 -0.27274E+00 -0.29250E+00 3024 0.818E+00 0.591E+00
RMM: 5 -0.119660773956E+03 -0.97635E+00 -0.39480E+00 3024 0.850E+00 0.830E+00
RMM: 6 -0.118550496296E+03 0.11103E+01 -0.18159E+00 3024 0.558E+00 0.143E+00
RMM: 7 -0.118538290979E+03 0.12205E-01 -0.88782E-02 3024 0.135E+00 0.344E-01
RMM: 8 -0.118537984033E+03 0.30695E-03 -0.95931E-03 3037 0.437E-01 0.158E-02
RMM: 9 -0.118538276730E+03 -0.29270E-03 -0.17128E-03 3102 0.177E-01 0.132E-01
RMM: 10 -0.118538144010E+03 0.13272E-03 -0.20735E-04 3143 0.580E-02 0.697E-02
RMM: 11 -0.118538085260E+03 0.58749E-04 -0.17406E-04 3024 0.554E-02 0.548E-03
RMM: 12 -0.118538085910E+03 -0.64956E-06 -0.34889E-06 2074 0.794E-03
4 F= -.11853809E+03 E0= -.11853809E+03 d E =-.906086E+02
curvature: -4.79 expect dE=-0.106E+03 dE for cont linesearch -0.106E+03
ZBRENT: increasing intervall
opt : 20.9051 next Energy= -267.613299 (dE=-0.240E+03)
bond charge predicted
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 21
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 16
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 23
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
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
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
LAPACK: Routine ZPOTRF failed! 1 1 1
LAPACK: Routine ZPOTRF failed!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
running on 24 total cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on 4 cores, 6 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 04 2017 10:17:10) complex
POSCAR found type information on POSCAR C
POSCAR found : 1 types and 16 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
generate k-points for: 4 4 4
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.270550930748E+03 0.27055E+03 -0.21641E+04 3024 0.110E+03
DAV: 2 0.101552912396E+02 -0.26040E+03 -0.25838E+03 3798 0.181E+02
DAV: 3 -0.240246627252E+02 -0.34180E+02 -0.33304E+02 3216 0.616E+01
DAV: 4 -0.277823697256E+02 -0.37577E+01 -0.34934E+01 5616 0.151E+01
DAV: 5 -0.281355168216E+02 -0.35315E+00 -0.33663E+00 4236 0.503E+00 0.357E+00
RMM: 6 -0.278492343496E+02 0.28628E+00 -0.13456E+00 3417 0.331E+00 0.159E+00
RMM: 7 -0.278770596336E+02 -0.27825E-01 -0.81391E-01 3690 0.241E+00 0.122E+00
RMM: 8 -0.278990153785E+02 -0.21956E-01 -0.43112E-01 4290 0.673E-01 0.525E-01
RMM: 9 -0.279201938327E+02 -0.21178E-01 -0.11974E-01 4311 0.398E-01 0.610E-01
RMM: 10 -0.279243327947E+02 -0.41390E-02 -0.39807E-02 3703 0.393E-01 0.252E-01
RMM: 11 -0.279280765500E+02 -0.37438E-02 -0.47714E-02 4314 0.174E-01 0.154E-01
RMM: 12 -0.279284068284E+02 -0.33028E-03 -0.75527E-03 3985 0.125E-01 0.579E-02
RMM: 13 -0.279290331035E+02 -0.62628E-03 -0.62693E-03 4322 0.531E-02 0.410E-02
RMM: 14 -0.279291712982E+02 -0.13819E-03 -0.13036E-03 4318 0.265E-02 0.253E-02
RMM: 15 -0.279293060195E+02 -0.13472E-03 -0.90285E-04 4315 0.199E-02 0.224E-02
RMM: 16 -0.279293662762E+02 -0.60257E-04 -0.51995E-04 3960 0.134E-02 0.168E-02
RMM: 17 -0.279293940570E+02 -0.27781E-04 -0.29206E-04 3681 0.106E-02 0.110E-02
RMM: 18 -0.279294072785E+02 -0.13222E-04 -0.14032E-04 2852 0.634E-03 0.515E-03
RMM: 19 -0.279294162345E+02 -0.89560E-05 -0.84720E-05 2559 0.491E-03 0.449E-03
RMM: 20 -0.279294219472E+02 -0.57128E-05 -0.49676E-05 2141 0.372E-03 0.246E-03
RMM: 21 -0.279294254884E+02 -0.35412E-05 -0.31053E-05 2068 0.353E-03 0.170E-03
RMM: 22 -0.279294276992E+02 -0.22108E-05 -0.19364E-05 1530 0.256E-03 0.147E-03
RMM: 23 -0.279294295623E+02 -0.18631E-05 -0.16906E-05 1488 0.232E-03 0.107E-03
RMM: 24 -0.279294311745E+02 -0.16122E-05 -0.13376E-05 1402 0.209E-03 0.959E-04
RMM: 25 -0.279294328864E+02 -0.17120E-05 -0.14500E-05 1351 0.197E-03 0.980E-04
RMM: 26 -0.279294823626E+02 -0.49476E-04 -0.45207E-05 1282 0.185E-03 0.259E-03
RMM: 27 -0.279295009585E+02 -0.18596E-04 -0.10346E-04 1272 0.186E-03 0.342E-03
RMM: 28 -0.279295046600E+02 -0.37015E-05 -0.33690E-05 1471 0.180E-03 0.365E-03
RMM: 29 -0.279295066130E+02 -0.19530E-05 -0.19216E-05 1452 0.179E-03 0.357E-03
RMM: 30 -0.279295075271E+02 -0.91409E-06 -0.89355E-06 1342 0.178E-03
1 F= -.27929508E+02 E0= -.27910535E+02 d E =-.279295E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.221E-08 g(S)= 0.427E+01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.427E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.351515412757E+02 -0.72220E+01 -0.74448E+01 3024 0.359E+01 0.841E+00
RMM: 2 -0.329921838853E+02 0.21594E+01 -0.37505E+00 3024 0.679E+00 0.383E+00
RMM: 3 -0.325229680552E+02 0.46922E+00 -0.33050E+00 3024 0.543E+00 0.517E-01
RMM: 4 -0.325271379440E+02 -0.41699E-02 -0.78935E-02 3024 0.106E+00 0.464E-01
RMM: 5 -0.325248585702E+02 0.22794E-02 -0.71207E-03 3433 0.263E-01 0.387E-01
RMM: 6 -0.325245395892E+02 0.31898E-03 -0.32454E-02 3024 0.613E-01 0.284E-01
RMM: 7 -0.325239148090E+02 0.62478E-03 -0.10596E-03 3322 0.124E-01 0.248E-01
RMM: 8 -0.325219577143E+02 0.19571E-02 -0.32658E-03 3024 0.168E-01 0.106E-01
RMM: 9 -0.325217152651E+02 0.24245E-03 -0.77833E-04 3079 0.832E-02 0.538E-02
RMM: 10 -0.325216930110E+02 0.22254E-04 -0.12374E-04 3547 0.319E-02 0.380E-02
RMM: 11 -0.325216864273E+02 0.65837E-05 -0.31774E-05 3653 0.113E-02 0.322E-02
RMM: 12 -0.325216756353E+02 0.10792E-04 -0.96686E-06 3143 0.104E-02 0.241E-02
RMM: 13 -0.325216649688E+02 0.10666E-04 -0.28447E-05 3030 0.179E-02 0.114E-02
RMM: 14 -0.325216638374E+02 0.11314E-05 -0.29301E-05 3034 0.177E-02 0.376E-03
RMM: 15 -0.325216640092E+02 -0.17177E-06 -0.21614E-06 2030 0.462E-03
2 F= -.32521664E+02 E0= -.32507350E+02 d E =-.459216E+01
trial-energy change: -4.592156 1 .order -4.499840 -4.267452 -4.732229
step: 3.8436(harm= 4.0000) dis= 0.00001 next Energy= -41.372575 (dE=-0.134E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.733831260720E+02 -0.40861E+02 -0.72546E+02 3024 0.125E+02 0.261E+01
RMM: 2 -0.545579118423E+02 0.18825E+02 -0.31045E+01 3024 0.214E+01 0.125E+01
RMM: 3 -0.500235156931E+02 0.45344E+01 -0.29590E+01 3024 0.178E+01 0.184E+00
RMM: 4 -0.500653376765E+02 -0.41822E-01 -0.69176E-01 3026 0.370E+00 0.154E+00
RMM: 5 -0.500794891511E+02 -0.14151E-01 -0.37105E-01 3024 0.222E+00 0.119E+00
RMM: 6 -0.500437230910E+02 0.35766E-01 -0.31413E-02 3036 0.619E-01 0.666E-01
RMM: 7 -0.500312622365E+02 0.12461E-01 -0.55309E-02 3024 0.779E-01 0.642E-02
RMM: 8 -0.500314707314E+02 -0.20849E-03 -0.24493E-03 3369 0.185E-01 0.274E-02
RMM: 9 -0.500315027682E+02 -0.32037E-04 -0.34703E-04 3967 0.533E-02 0.128E-02
RMM: 10 -0.500315108590E+02 -0.80908E-05 -0.44313E-05 3514 0.201E-02 0.109E-02
RMM: 11 -0.500315101612E+02 0.69783E-06 -0.13097E-05 2667 0.106E-02 0.917E-03
RMM: 12 -0.500315087283E+02 0.14329E-05 -0.56526E-06 2497 0.694E-03 0.445E-03
RMM: 13 -0.500315079365E+02 0.79171E-06 -0.35770E-06 2191 0.659E-03
3 F= -.50031508E+02 E0= -.50026493E+02 d E =-.221020E+02
curvature: -2.92 expect dE=-0.277E+02 dE for cont linesearch -0.277E+02
ZBRENT: increasing intervall
opt : 9.5308 next Energy= -95.438783 (dE=-0.675E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.216233292455E+03 -0.16620E+03 -0.43908E+03 3054 0.394E+02 0.636E+01
RMM: 2 -0.143882199593E+03 0.72351E+02 -0.15013E+02 3024 0.647E+01 0.330E+01
RMM: 3 -0.118411669241E+03 0.25471E+02 -0.94921E+01 3024 0.403E+01 0.634E+00
RMM: 4 -0.118684409008E+03 -0.27274E+00 -0.29250E+00 3024 0.818E+00 0.591E+00
RMM: 5 -0.119660764041E+03 -0.97636E+00 -0.39480E+00 3024 0.850E+00 0.830E+00
RMM: 6 -0.118550485441E+03 0.11103E+01 -0.18159E+00 3024 0.558E+00 0.143E+00
RMM: 7 -0.118538280114E+03 0.12205E-01 -0.88782E-02 3024 0.135E+00 0.344E-01
RMM: 8 -0.118537973167E+03 0.30695E-03 -0.95932E-03 3037 0.437E-01 0.158E-02
RMM: 9 -0.118538265865E+03 -0.29270E-03 -0.17128E-03 3102 0.177E-01 0.132E-01
RMM: 10 -0.118538133144E+03 0.13272E-03 -0.20735E-04 3143 0.580E-02 0.697E-02
RMM: 11 -0.118538074395E+03 0.58749E-04 -0.17406E-04 3024 0.554E-02 0.548E-03
RMM: 12 -0.118538075044E+03 -0.64956E-06 -0.34889E-06 2074 0.794E-03
4 F= -.11853808E+03 E0= -.11853808E+03 d E =-.906086E+02
curvature: -4.79 expect dE=-0.106E+03 dE for cont linesearch -0.106E+03
ZBRENT: increasing intervall
opt : 20.9051 next Energy= -267.613295 (dE=-0.240E+03)
bond charge predicted
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