[CP2K-user] [CP2K:15195] Re: Does CP2K allow a multi-GPU run?
Lenard Carroll
lenardc... at gmail.com
Thu Apr 22 15:44:26 UTC 2021
Here's the log file. The job ended prematurely.
On Thu, Apr 22, 2021 at 3:23 PM Lenard Carroll <lenardc... at gmail.com>
wrote:
> Not sure yet. The job is still in the queue. As soon as it is finished
> I'll post the log file info here.
>
> On Thu, Apr 22, 2021 at 3:15 PM Alfio Lazzaro <alfio.... at gmail.com>
> wrote:
>
>> And it works? Check the output and the performance... It can be that your
>> particular test case doesn't use the GPU at all, so could you attach the
>> log (at least the final part of it)
>>
>> Il giorno giovedì 22 aprile 2021 alle 13:42:16 UTC+2 ASSIDUO Network ha
>> scritto:
>>
>>> I am using 30 threads now over 3 GPUs, so I used:
>>>
>>> export OMP_NUM_THREADS=10
>>> mpiexec -n 3 cp2k.psmp -i gold50.inp -o gold50.out
>>>
>>>
>>> On Thu, Apr 22, 2021 at 1:34 PM Alfio Lazzaro <al... at gmail.com>
>>> wrote:
>>>
>>>> Wait, I see you have 32 threads in total, so need to have 32/4 = 8
>>>> threads.
>>>> Please change
>>>>
>>>> export OMP_NUM_THREADS=8
>>>>
>>>> Il giorno giovedì 22 aprile 2021 alle 13:27:59 UTC+2 ASSIDUO Network ha
>>>> scritto:
>>>>
>>>>> Shall do. I already set it up, but it's in a long queue.
>>>>>
>>>>> On Thu, Apr 22, 2021 at 1:22 PM Alfio Lazzaro <al... at gmail.com>
>>>>> wrote:
>>>>>
>>>>>> Could you try what I suggested:
>>>>>>
>>>>>> export OMP_NUM_THREADS=10
>>>>>> mpirun -np 4 ./cp2k.psmp -i gold.inp -o gold_pbc.out
>>>>>>
>>>>>> Please check the corresponding log.
>>>>>>
>>>>>> As I said above, you need an MPI rank per GPU and you told us that
>>>>>> you have 4 GPUs, so you need 4 ranks (or multiple). With 10 you get
>>>>>> unbalance.
>>>>>>
>>>>>>
>>>>>> Il giorno giovedì 22 aprile 2021 alle 10:17:27 UTC+2 ASSIDUO Network
>>>>>> ha scritto:
>>>>>>
>>>>>>> Correction, he told me to use:
>>>>>>>
>>>>>>> mpirun -np 10 cp2k.psmp -i gold.inp -o gold_pbc.out
>>>>>>>
>>>>>>> but it didn't run correctly.
>>>>>>>
>>>>>>> On Thu, Apr 22, 2021 at 9:51 AM Lenard Carroll <len... at gmail.com>
>>>>>>> wrote:
>>>>>>>
>>>>>>>> He suggested I try out:
>>>>>>>> mpirun -n 10 cp2k.psmp -i gold.inp -o gold_pbc.out
>>>>>>>>
>>>>>>>> as he is hoping that will cause the 1 GPU to use 10 CPUs over the
>>>>>>>> selected 4 GPUs.
>>>>>>>>
>>>>>>>>
>>>>>>>> On Thu, Apr 22, 2021 at 9:48 AM Alfio Lazzaro <al... at gmail.com>
>>>>>>>> wrote:
>>>>>>>>
>>>>>>>>> Hi,
>>>>>>>>> Your command to run CP2K doesn't mention MPI (mpirun, mpiexc,
>>>>>>>>> ...). Are you running with multiple ranks?
>>>>>>>>>
>>>>>>>>> You can check those lines in the output:
>>>>>>>>>
>>>>>>>>> GLOBAL| Total number of message passing processes
>>>>>>>>> 32
>>>>>>>>> GLOBAL| Number of threads for this process
>>>>>>>>> 4
>>>>>>>>>
>>>>>>>>> And check your numbers.
>>>>>>>>> I can guess you have 1 rank and 40 threads.
>>>>>>>>> To use 4 GPUs you need 4 ranks (and less threads per rank), i.e.
>>>>>>>>> something like
>>>>>>>>>
>>>>>>>>> export OMP_NUM_THREADS=10
>>>>>>>>> mpiexec -n 4 ./cp2k.psmp -i gold.inp -o gold_pbc.out
>>>>>>>>>
>>>>>>>>> Please check with your sysadmin on how to run with multiple MPI
>>>>>>>>> ranks.
>>>>>>>>>
>>>>>>>>> Hope it helps.
>>>>>>>>>
>>>>>>>>> Alfio
>>>>>>>>>
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> Il giorno mercoledì 21 aprile 2021 alle 09:26:53 UTC+2 ASSIDUO
>>>>>>>>> Network ha scritto:
>>>>>>>>>
>>>>>>>>>> This is what my PBS file looks like:
>>>>>>>>>>
>>>>>>>>>> #!/bin/bash
>>>>>>>>>> #PBS -P <PROJECT>
>>>>>>>>>> #PBS -N <JOBNAME>
>>>>>>>>>> #PBS -l select=1:ncpus=40:ngpus=4
>>>>>>>>>> #PBS -l walltime=08:00:00
>>>>>>>>>> #PBS -q gpu_4
>>>>>>>>>> #PBS -m be
>>>>>>>>>> #PBS -M none
>>>>>>>>>>
>>>>>>>>>> module purge
>>>>>>>>>> module load chpc/cp2k/8.1.0/cuda10.1/openmpi-4.0.0/gcc-7.3.0
>>>>>>>>>> source $SETUP
>>>>>>>>>> cd $PBS_O_WORKDIR
>>>>>>>>>>
>>>>>>>>>> cp2k.psmp -i gold.inp -o gold_pbc.out
>>>>>>>>>> ~
>>>>>>>>>> ~
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> On Wed, Apr 21, 2021 at 9:22 AM Alfio Lazzaro <
>>>>>>>>>> al... at gmail.com> wrote:
>>>>>>>>>>
>>>>>>>>>>> The way to use 4 GPUs per node is to use 4 MPI ranks. How many
>>>>>>>>>>> ranks are you using?
>>>>>>>>>>>
>>>>>>>>>>> Il giorno martedì 20 aprile 2021 alle 19:44:15 UTC+2 ASSIDUO
>>>>>>>>>>> Network ha scritto:
>>>>>>>>>>>
>>>>>>>>>>>> I'm asking, since the administrator running my country's HPC is
>>>>>>>>>>>> saying that although I'm requesting access to 4 GPUs, CP2K is only using 1.
>>>>>>>>>>>> I checked the following output:
>>>>>>>>>>>> DBCSR| ACC: Number of devices/node
>>>>>>>>>>>> 4
>>>>>>>>>>>>
>>>>>>>>>>>> And it shows that CP2K is picking up 4 GPUs.
>>>>>>>>>>>>
>>>>>>>>>>>> On Tuesday, April 20, 2021 at 3:00:17 PM UTC+2 ASSIDUO Network
>>>>>>>>>>>> wrote:
>>>>>>>>>>>>
>>>>>>>>>>>>> I currently have access to 4 GPUs to run an AIMD simulation,
>>>>>>>>>>>>> but only one of the GPUs are being used. Is there a way to use the other 3,
>>>>>>>>>>>>> and if so, can you tell me how to set it up with a PBS job?
>>>>>>>>>>>>
>>>>>>>>>>>> --
>>>>>>>>>>> You received this message because you are subscribed to the
>>>>>>>>>>> Google Groups "cp2k" group.
>>>>>>>>>>> To unsubscribe from this group and stop receiving emails from
>>>>>>>>>>> it, send an email to cp... at googlegroups.com.
>>>>>>>>>>> To view this discussion on the web visit
>>>>>>>>>>> https://groups.google.com/d/msgid/cp2k/70ba0fce-8636-4b75-940d-133ce4dbf0can%40googlegroups.com
>>>>>>>>>>> <https://groups.google.com/d/msgid/cp2k/70ba0fce-8636-4b75-940d-133ce4dbf0can%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>>>>>>> .
>>>>>>>>>>>
>>>>>>>>>> --
>>>>>>>>> You received this message because you are subscribed to the Google
>>>>>>>>> Groups "cp2k" group.
>>>>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>>>>> send an email to cp... at googlegroups.com.
>>>>>>>>> To view this discussion on the web visit
>>>>>>>>> https://groups.google.com/d/msgid/cp2k/92e4f88d-fde8-4127-ab5f-0b98bbbba8ebn%40googlegroups.com
>>>>>>>>> <https://groups.google.com/d/msgid/cp2k/92e4f88d-fde8-4127-ab5f-0b98bbbba8ebn%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>>>>> .
>>>>>>>>>
>>>>>>>> --
>>>>>> You received this message because you are subscribed to the Google
>>>>>> Groups "cp2k" group.
>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>> send an email to cp... at googlegroups.com.
>>>>>>
>>>>> To view this discussion on the web visit
>>>>>> https://groups.google.com/d/msgid/cp2k/59a635d8-0f0c-4dc5-abaf-b8bbe3c18da5n%40googlegroups.com
>>>>>> <https://groups.google.com/d/msgid/cp2k/59a635d8-0f0c-4dc5-abaf-b8bbe3c18da5n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>> .
>>>>>>
>>>>> --
>>>> You received this message because you are subscribed to the Google
>>>> Groups "cp2k" group.
>>>> To unsubscribe from this group and stop receiving emails from it, send
>>>> an email to cp... at googlegroups.com.
>>>>
>>> To view this discussion on the web visit
>>>> https://groups.google.com/d/msgid/cp2k/ec4efd81-6314-4ce7-b22c-148b362d2ba6n%40googlegroups.com
>>>> <https://groups.google.com/d/msgid/cp2k/ec4efd81-6314-4ce7-b22c-148b362d2ba6n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>> .
>>>>
>>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp... at googlegroups.com.
>> To view this discussion on the web visit
>> https://groups.google.com/d/msgid/cp2k/d29306aa-e0b8-4797-9298-13dab23e9083n%40googlegroups.com
>> <https://groups.google.com/d/msgid/cp2k/d29306aa-e0b8-4797-9298-13dab23e9083n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210422/e66cf451/attachment.htm>
-------------- next part --------------
*******************************************************************************
* RESTART INFORMATION *
*******************************************************************************
* *
* RESTART FILE NAME: AIMD_ENERGY-MD.REST-1.restart *
* *
* RESTARTED QUANTITIES: *
* CELL *
* COORDINATES *
* RANDOM NUMBER GENERATOR *
* VELOCITIES *
* MD COUNTERS *
* GEO_OPT COUNTERS *
* CELL_OPT COUNTERS *
* MD AVERAGES *
* PARTICLE THERMOSTAT *
* CONSTRAINTS/RESTRAINTS *
* REAL TIME PROPAGATION *
* PINT BEAD POSITIONS *
* PINT BEAD VELOCITIES *
* PINT NOSE THERMOSTAT *
* PINT GLE THERMOSTAT *
* HELIUM BEAD POSITIONS *
* HELIUM PERMUTATION STATE *
* HELIUM FORCES ON SOLUTE *
* HELIUM RNG STATE *
*******************************************************************************
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 30000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification F
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 53
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 3
DBCSR| OMP: Current number of threads 10
DBCSR| OMP: Max number of threads 10
DBCSR| ACC: Number of devices/node 3
DBCSR| ACC: Number of priority stack-buffers 40
DBCSR| ACC: Number of posterior stack-buffers 80
DBCSR| ACC: Number of priority streams 4
DBCSR| ACC: Number of posterior streams 4
DBCSR| ACC: Avoid driver after busy F
DBCSR| ACC: Process inhomogeneous stacks T
DBCSR| ACC: Min. flop for processing 0
DBCSR| ACC: Min. flop for sorting 4000
DBCSR| ACC: Number of binning bins 4096
DBCSR| ACC: Size of binning bins 16
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-04-22 15:50:51.368
***** ** *** *** ** PROGRAM STARTED ON gpu4002
** **** ****** PROGRAM STARTED BY lcarroll
***** ** ** ** ** PROGRAM PROCESS ID 383098
**** ** ******* ** PROGRAM STARTED IN /mnt/lustre/users/lcarroll/AIMD/Au111
/Heat/SLOW
CP2K| version string: CP2K version 9.0 (Development Version)
CP2K| source code revision number: git:122ed37
CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack acc pw_cuda xsm
CP2K| m dbcsr_acc spglib sirius libvori libbqb grid_cuda
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Feb 26 17:22:46 SAST 2021
CP2K| Program compiled on gpu2003
CP2K| Program compiled for local_cuda
CP2K| Data directory path /apps/chpc/chem/gpu/cp2k/8.1.0/data
CP2K| Input file name gold50.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Potential file name ./GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name ./gold.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name AIMD_ENERGY
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type MD
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 3
GLOBAL| Number of threads for this process 10
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196690260 196690260 196690260 196690260
MEMORY| MemFree 191021892 191021892 191022132 191022052
MEMORY| Buffers 1552 1552 1552 1552
MEMORY| Cached 857236 857236 857264 857254
MEMORY| Slab 548640 548104 548640 548282
MEMORY| SReclaimable 66032 66032 66032 66032
MEMORY| MemLikelyFree 191946712 191946712 191946980 191946890
*** WARNING in atoms_input.F:123 :: Overwriting coordinates. Active ***
*** coordinates read from &COORD section. Active coordinates READ from ***
*** &COORD section ***
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 153
- Shell sets: 153
- Shells: 1065
- Primitive Cartesian functions: 765
- Cartesian basis functions: 4542
- Spherical basis functions: 3789
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Au 79 1.475090 0.851650 0.000000 11.0000 196.9666
2 1 Au 79 2.950160 3.406530 0.000000 11.0000 196.9666
3 1 Au 79 4.425220 0.851650 0.000000 11.0000 196.9666
4 1 Au 79 5.900290 3.406530 0.000000 11.0000 196.9666
5 1 Au 79 7.375350 0.851650 0.000000 11.0000 196.9666
6 1 Au 79 8.850420 3.406530 0.000000 11.0000 196.9666
7 1 Au 79 10.325480 0.851650 0.000000 11.0000 196.9666
8 1 Au 79 11.800550 3.406530 0.000000 11.0000 196.9666
9 1 Au 79 13.275610 0.851650 0.000000 11.0000 196.9666
10 1 Au 79 14.750680 3.406530 0.000000 11.0000 196.9666
11 1 Au 79 4.425220 5.961420 0.000000 11.0000 196.9666
12 1 Au 79 5.900290 8.516310 0.000000 11.0000 196.9666
13 1 Au 79 7.375350 5.961420 0.000000 11.0000 196.9666
14 1 Au 79 8.850420 8.516310 0.000000 11.0000 196.9666
15 1 Au 79 10.325480 5.961420 0.000000 11.0000 196.9666
16 1 Au 79 11.800550 8.516310 0.000000 11.0000 196.9666
17 1 Au 79 13.275610 5.961420 0.000000 11.0000 196.9666
18 1 Au 79 14.750680 8.516310 0.000000 11.0000 196.9666
19 1 Au 79 16.225740 5.961420 0.000000 11.0000 196.9666
20 1 Au 79 17.700810 8.516310 0.000000 11.0000 196.9666
21 1 Au 79 7.375350 11.071200 0.000000 11.0000 196.9666
22 1 Au 79 10.325480 11.071200 0.000000 11.0000 196.9666
23 1 Au 79 13.275610 11.071200 0.000000 11.0000 196.9666
24 1 Au 79 16.225740 11.071200 0.000000 11.0000 196.9666
25 1 Au 79 19.175870 11.071200 0.000000 11.0000 196.9666
26 1 Au 79 2.950100 1.703240 2.408700 11.0000 196.9666
27 1 Au 79 4.425170 4.258130 2.408700 11.0000 196.9666
28 1 Au 79 5.900230 1.703240 2.408700 11.0000 196.9666
29 1 Au 79 7.375300 4.258130 2.408700 11.0000 196.9666
30 1 Au 79 8.850360 1.703240 2.408700 11.0000 196.9666
31 1 Au 79 10.325430 4.258130 2.408700 11.0000 196.9666
32 1 Au 79 11.800490 1.703240 2.408700 11.0000 196.9666
33 1 Au 79 13.275560 4.258130 2.408700 11.0000 196.9666
34 1 Au 79 14.750620 1.703240 2.408700 11.0000 196.9666
35 1 Au 79 16.225690 4.258130 2.408700 11.0000 196.9666
36 1 Au 79 5.900230 6.813020 2.408700 11.0000 196.9666
37 1 Au 79 7.375300 9.367900 2.408700 11.0000 196.9666
38 1 Au 79 8.850360 6.813020 2.408700 11.0000 196.9666
39 1 Au 79 10.325430 9.367900 2.408700 11.0000 196.9666
40 1 Au 79 11.800490 6.813020 2.408700 11.0000 196.9666
41 1 Au 79 13.275560 9.367900 2.408700 11.0000 196.9666
42 1 Au 79 14.750620 6.813020 2.408700 11.0000 196.9666
43 1 Au 79 16.225690 9.367900 2.408700 11.0000 196.9666
44 1 Au 79 17.700750 6.813020 2.408700 11.0000 196.9666
45 1 Au 79 19.175820 9.367900 2.408700 11.0000 196.9666
46 1 Au 79 8.850360 11.922790 2.408700 11.0000 196.9666
47 1 Au 79 11.800490 11.922790 2.408700 11.0000 196.9666
48 1 Au 79 14.750620 11.922790 2.408700 11.0000 196.9666
49 1 Au 79 17.700750 11.922790 2.408700 11.0000 196.9666
50 1 Au 79 20.650880 11.922790 2.408700 11.0000 196.9666
51 1 Au 79 0.000000 0.000000 4.817400 11.0000 196.9666
52 1 Au 79 1.475070 2.554890 4.817400 11.0000 196.9666
53 1 Au 79 2.950130 0.000000 4.817400 11.0000 196.9666
54 1 Au 79 4.425200 2.554890 4.817400 11.0000 196.9666
55 1 Au 79 5.900260 0.000000 4.817400 11.0000 196.9666
56 1 Au 79 7.375330 2.554890 4.817400 11.0000 196.9666
57 1 Au 79 8.850390 0.000000 4.817400 11.0000 196.9666
58 1 Au 79 10.325460 2.554890 4.817400 11.0000 196.9666
59 1 Au 79 11.800520 0.000000 4.817400 11.0000 196.9666
60 1 Au 79 13.275590 2.554890 4.817400 11.0000 196.9666
61 1 Au 79 2.950130 5.109780 4.817400 11.0000 196.9666
62 1 Au 79 4.425200 7.664660 4.817400 11.0000 196.9666
63 1 Au 79 5.900260 5.109780 4.817400 11.0000 196.9666
64 1 Au 79 7.375330 7.664660 4.817400 11.0000 196.9666
65 1 Au 79 8.850390 5.109780 4.817400 11.0000 196.9666
66 1 Au 79 10.325460 7.664660 4.817400 11.0000 196.9666
67 1 Au 79 11.800520 5.109780 4.817400 11.0000 196.9666
68 1 Au 79 13.275590 7.664660 4.817400 11.0000 196.9666
69 1 Au 79 14.750650 5.109780 4.817400 11.0000 196.9666
70 1 Au 79 16.225720 7.664660 4.817400 11.0000 196.9666
71 1 Au 79 5.900260 10.219550 4.817400 11.0000 196.9666
72 1 Au 79 8.850390 10.219550 4.817400 11.0000 196.9666
73 1 Au 79 11.800520 10.219550 4.817400 11.0000 196.9666
74 1 Au 79 14.750650 10.219550 4.817400 11.0000 196.9666
75 1 Au 79 17.700780 10.219550 4.817400 11.0000 196.9666
76 1 Au 79 1.475039 0.832004 7.208300 11.0000 196.9666
77 1 Au 79 2.941634 3.372982 7.239731 11.0000 196.9666
78 1 Au 79 4.465691 0.821652 7.251656 11.0000 196.9666
79 1 Au 79 5.929247 3.362749 7.262121 11.0000 196.9666
80 1 Au 79 7.366181 0.809330 7.303406 11.0000 196.9666
81 1 Au 79 8.834563 3.387629 7.286934 11.0000 196.9666
82 1 Au 79 10.269593 0.790832 7.268050 11.0000 196.9666
83 1 Au 79 11.705444 3.419587 7.234168 11.0000 196.9666
84 1 Au 79 13.238707 0.928470 7.222341 11.0000 196.9666
85 1 Au 79 14.714348 3.451881 7.204065 11.0000 196.9666
86 1 Au 79 4.419533 5.918290 7.291549 11.0000 196.9666
87 1 Au 79 5.867471 8.509041 7.228627 11.0000 196.9666
88 1 Au 79 7.354514 5.955842 7.297965 11.0000 196.9666
89 1 Au 79 8.804456 8.542285 7.260277 11.0000 196.9666
90 1 Au 79 10.301915 5.963555 7.261094 11.0000 196.9666
91 1 Au 79 11.765016 8.464093 7.264488 11.0000 196.9666
92 1 Au 79 13.252200 5.963915 7.238607 11.0000 196.9666
93 1 Au 79 14.763380 8.532816 7.253956 11.0000 196.9666
94 1 Au 79 16.197782 5.975585 7.247116 11.0000 196.9666
95 1 Au 79 17.700869 8.516169 7.319095 11.0000 196.9666
96 1 Au 79 7.321002 11.066235 7.229642 11.0000 196.9666
97 1 Au 79 10.321375 11.045187 7.223293 11.0000 196.9666
98 1 Au 79 13.187288 11.013947 7.247296 11.0000 196.9666
99 1 Au 79 16.167512 11.055369 7.248602 11.0000 196.9666
100 1 Au 79 19.171484 11.097161 7.293805 11.0000 196.9666
101 1 Au 79 2.892916 1.636961 9.665053 11.0000 196.9666
102 1 Au 79 4.377392 4.231469 9.709798 11.0000 196.9666
103 1 Au 79 5.809359 1.680412 9.711313 11.0000 196.9666
104 1 Au 79 7.280531 4.259939 9.735698 11.0000 196.9666
105 1 Au 79 8.825383 1.700318 9.706738 11.0000 196.9666
106 1 Au 79 10.247078 4.260505 9.768579 11.0000 196.9666
107 1 Au 79 11.820861 1.711331 9.682680 11.0000 196.9666
108 1 Au 79 13.213518 4.198641 9.640968 11.0000 196.9666
109 1 Au 79 14.772283 1.678593 9.656870 11.0000 196.9666
110 1 Au 79 16.154765 4.172386 9.654423 11.0000 196.9666
111 1 Au 79 5.813687 6.819906 9.709737 11.0000 196.9666
112 1 Au 79 7.307105 9.377354 9.704694 11.0000 196.9666
113 1 Au 79 8.770929 6.774026 9.742609 11.0000 196.9666
114 1 Au 79 10.218866 9.342286 9.681392 11.0000 196.9666
115 1 Au 79 11.739229 6.768600 9.672960 11.0000 196.9666
116 1 Au 79 13.195728 9.299521 9.654356 11.0000 196.9666
117 1 Au 79 14.670922 6.774859 9.665525 11.0000 196.9666
118 1 Au 79 16.191423 9.328580 9.749751 11.0000 196.9666
119 1 Au 79 17.566225 6.697143 9.690707 11.0000 196.9666
120 1 Au 79 19.103405 9.335251 9.705983 11.0000 196.9666
121 1 Au 79 8.820092 11.902292 9.598472 11.0000 196.9666
122 1 Au 79 11.747812 11.903909 9.688080 11.0000 196.9666
123 1 Au 79 14.666876 11.878720 9.676106 11.0000 196.9666
124 1 Au 79 17.659023 11.867017 9.751154 11.0000 196.9666
125 1 Au 79 20.642696 11.945592 9.664048 11.0000 196.9666
126 1 Au 79 0.012445 -0.027859 12.212749 11.0000 196.9666
127 1 Au 79 1.385405 2.555785 12.232521 11.0000 196.9666
128 1 Au 79 2.863660 -0.036240 12.192619 11.0000 196.9666
129 1 Au 79 4.278252 2.456689 12.104417 11.0000 196.9666
130 1 Au 79 5.818993 -0.064186 12.166963 11.0000 196.9666
131 1 Au 79 7.344012 2.438815 12.088490 11.0000 196.9666
132 1 Au 79 8.825857 -0.051663 12.173455 11.0000 196.9666
133 1 Au 79 10.341181 2.460689 12.202321 11.0000 196.9666
134 1 Au 79 11.805272 -0.024807 12.119955 11.0000 196.9666
135 1 Au 79 13.240156 2.536987 12.219348 11.0000 196.9666
136 1 Au 79 2.855688 5.029173 12.174158 11.0000 196.9666
137 1 Au 79 4.304582 7.579120 12.065541 11.0000 196.9666
138 1 Au 79 5.700822 4.908633 12.263734 11.0000 196.9666
139 1 Au 79 7.256662 7.830764 12.163691 11.0000 196.9666
140 1 Au 79 8.986279 4.941558 12.290449 11.0000 196.9666
141 1 Au 79 10.292752 7.665270 12.156004 11.0000 196.9666
142 1 Au 79 11.845391 5.109967 12.214701 11.0000 196.9666
143 1 Au 79 13.223781 7.639050 12.167527 11.0000 196.9666
144 1 Au 79 14.714965 5.092423 12.077011 11.0000 196.9666
145 1 Au 79 16.140016 7.596374 12.233331 11.0000 196.9666
146 1 Au 79 5.843083 10.272034 12.098669 11.0000 196.9666
147 1 Au 79 8.849694 10.207289 12.190899 11.0000 196.9666
148 1 Au 79 11.709038 10.226993 12.129150 11.0000 196.9666
149 1 Au 79 14.603205 10.169913 12.107143 11.0000 196.9666
150 1 Au 79 17.589852 10.126627 12.264515 11.0000 196.9666
151 2 C 6 17.653787 10.204184 14.333812 4.0000 12.0107
152 3 O 8 17.474648 10.115576 15.472094 6.0000 15.9994
153 3 O 8 7.329475 5.929701 13.229058 6.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 200 0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 2300.0
Electronic temperature [a.u.]: 7.28E-03
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
KPOINTS| Number of kpoint groups 1
KPOINTS| Size of each kpoint group 3
KPOINTS| Number of kpoints per group 2
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 10
MD_PAR| Time step [fs] 2.000000
MD_PAR| Temperature [K] 50.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Constraints activated
MD_PAR| Tolerance for shake 0.000001
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 10 AIMD_ENERGY-MD.TRAJ-pos-1.xyz
MD_PAR| Velocities 1 AIMD_ENERGY-vel-1.xyz
MD_PAR| Energies 1 AIMD_ENERGY-1.ener
MD_PAR| Dump 1 AIMD_ENERGY-MD.REST-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 4.98263649310E+09 7.12333681755E+09 8.74763993819E+09
ROT| x 0.858476230024 0.113870525886 -0.500052063108
ROT| y 0.495819884248 0.064924808344 0.865995041352
ROT| z -0.131077095133 0.991371914367 0.000722866262
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 153
DOF| Number of intramolecular constraints 225
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 231
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [fs] 1000.000000
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial potential energy 0.000000000000E+00
THERMOSTAT| Initial kinetic energy 0.791703835822E-04
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 18.936624
MD_VEL| COM velocity 0.0000002610 0.0000000219 0.0000021821
Number of electrons: 1666
Number of occupied orbitals: 833
Number of molecular orbitals: 1033
Number of orbital functions: 3789
Number of independent orbital functions: 3789
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
More information about the CP2K-user
mailing list