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Send message Joined: 28 Feb 23 Posts: 35 Credit: 0 RAC: 0 Level  Scientific publications  |
FileNotFoundError: [Errno 2] No such file or directory: 'TYK2_m42_m54_0.xml' Crap, I forgot to clean those that didn't equilibrate succesfully here in local. Let me see if I can find the other few that crashed and cancel those WU. |
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Send message Joined: 28 Feb 23 Posts: 35 Credit: 0 RAC: 0 Level Scientific publications |
"ValueError: Energy is NaN" is back quite often :-( Do these Energy is NaN come back really quickly? Run with similar names? Upon checking results I have seen that some runs have indeed crashed but not very often. |
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Send message Joined: 28 Feb 23 Posts: 35 Credit: 0 RAC: 0 Level Scientific publications |
The difference between 0-5 and n-5 has been consistent throughout - there hasn't been a "fix and revert". Just new data runs starting from 0 again. So I'm usually trying to hit 350 samples which equivalates to a bit more than 60ns of sampling time. At the beginning I was sending the full run to a single volunteer but there were the size-issues and some people expressed that the samples were too long. I reduced the frame-saving frequency and started to divide these runs manually but this was too time-consuming and very hard to track. That was also causing issues with the progress bars. That's why later on it was implemented what we use now. Like in AceMD now we can chain these runs. Instead of sending the further steps manually it is done now automatically. This helped me divide the runs into smaller chunks, making runs smaller in size and faster to run. In theory this should have also fixed the issue with progress bars, since the cntl file also asks for +70 samples. But I guess that the first step of the runs show a proper progress bar but the following ones get stuck at 100% since the beginning? Since the control file reads +70 and the log file starts at 71. I'll pester the devs again to see if they can have a fix soon on it. About the recent errors. Some of them are on my end, I messed up a few times. We changed the preparation protocol and some running conditions for GPUGRID (as explained before) and sometimes a necessary tiny script was left there to run... I've taken the necessary measures to avoid this as much as possible. I hope we do not have an issue like before. Regarding the BACE files with very big size... Maybe I forgot to cancel some WUs? It was the first time I was doing this and the searchbar works very wonky. |
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Send message Joined: 26 Dec 13 Posts: 86 Credit: 1,292,358,731 RAC: 0 Level  Scientific publications    
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Let me see if I can find the other few that crashed and cancel those WU. FileNotFoundError: https://www.gpugrid.net/result.php?resultid=33507881 Energy is NaN: https://www.gpugrid.net/result.php?resultid=33507902 https://www.gpugrid.net/result.php?resultid=33509252 ImportError: https://www.gpugrid.net/result.php?resultid=33504227 https://www.gpugrid.net/result.php?resultid=33503240 |
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Send message Joined: 18 Jul 13 Posts: 79 Credit: 210,528,292 RAC: 0 Level  Scientific publications
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Why does "python.exe -m pip install git+https://github.com/raimis/AToM-OpenMM.git@d7931b9a6217232d481731f7589d64b100a514ac" fail like this? Collecting git+https://github.com/raimis/AToM-OpenMM.git@d7931b9a6217232d481731f7589d64b100a514ac Cloning https://github.com/raimis/AToM-OpenMM.git (to revision d7931b9a6217232d481731f7589d64b100a514ac) to e:\programdata\boinc\projects\www.gpugrid.net\1\tmp\pip-req-build-_8e3bl8k Running command git clone --filter=blob:none --quiet https://github.com/raimis/AToM-OpenMM.git 'E:\programdata\BOINC\projects\www.gpugrid.net\1\tmp\pip-req-build-_8e3bl8k' Running command git rev-parse -q --verify 'sha^d7931b9a6217232d481731f7589d64b100a514ac' Running command git fetch -q https://github.com/raimis/AToM-OpenMM.git d7931b9a6217232d481731f7589d64b100a514ac Running command git checkout -q d7931b9a6217232d481731f7589d64b100a514ac Resolved https://github.com/raimis/AToM-OpenMM.git to commit d7931b9a6217232d481731f7589d64b100a514ac Preparing metadata (setup.py) ... error error: subprocess-exited-with-error × python setup.py egg_info did not run successfully. │ exit code: 1 ╰─> [16 lines of output] Traceback (most recent call last): File "<string>", line 2, in <module> File "<pip-setuptools-caller>", line 34, in <module> File "E:\programdata\BOINC\projects\www.gpugrid.net\1\tmp\pip-req-build-_8e3bl8k\setup.py", line 23, in <module> from async_re import __version__ as VERSION File "E:\programdata\BOINC\projects\www.gpugrid.net\1\tmp\pip-req-build-_8e3bl8k\async_re.py", line 24, in <module> from ommreplica import * File "E:\programdata\BOINC\projects\www.gpugrid.net\1\tmp\pip-req-build-_8e3bl8k\ommreplica.py", line 8, in <module> from simtk import openmm as mm File "E:\programdata\BOINC\projects\www.gpugrid.net\1\lib\site-packages\simtk\__init__.py", line 1, in <module> import openmm File "E:\programdata\BOINC\projects\www.gpugrid.net\1\lib\site-packages\openmm\__init__.py", line 24, in <module> from openmm.openmm import * File "E:\programdata\BOINC\projects\www.gpugrid.net\1\lib\site-packages\openmm\openmm.py", line 10, in <module> from . import _openmm ImportError: DLL load failed while importing _openmm: Не найден указанный модуль. [end of output] note: This error originates from a subprocess, and is likely not a problem with pip. error: metadata-generation-failed × Encountered error while generating package metadata. ╰─> See above for output. note: This is an issue with the package mentioned above, not pip. hint: See above for details. |
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Send message Joined: 20 Jan 10 Posts: 4 Credit: 4,242,982,240 RAC: 0 Level  Scientific publications 
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Good evening, due to my very poor IT skills, despite your precise instructions which I followed to the letter, I was not able to understand and solve the problem. Given that my other PCs, some with Windows 10 and some with Windows 11, do not have any kind of problem, I believe that the cause lies with this specific PC. For the moment I have disconnected this PC from the GPUGRID project and I have also uninstalled BOINC. When I have more time I will try again. Thanks again for your kind cooperation. |
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Send message Joined: 9 Jun 10 Posts: 19 Credit: 2,233,932,323 RAC: 0 Level  Scientific publications 
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from openmm.openmm import * Ouch, sorry, I missed one step. Before you execute run.bat, you need to run this first inside the same folder: ".\python.exe bin/conda-unpack". Then run.bat should get you past the pip install command. Before doing that though, can I ask if you are into the same problem? I didn't find a similarly failed WU from your machines. The steps were only for pima1965's errors. If your WUs aren't running into setup failures but something else, there is no point of trying these steps at first place... PS: FWIW, the instructions I provided was simply trying to reproduce an environment based on projects\www.gpugrid.net\job.xml* without a running WU. Ultimately, if you can catch a running WU before it fails and gets cleaned up, you can copy its slot folder over to get a more accurate environment. (You can get the slot folder by checking the property of the task in UI.) |
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Send message Joined: 11 Jul 09 Posts: 1639 Credit: 10,159,968,649 RAC: 351 Level  Scientific publications 
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I had 14 errors in a row last night, between about 18:30 and 19:30 UTC. All failed with a variant of Running command git clone --filter=blob:none --quiet https://github.com/raimis/AToM-OpenMM.git /hdd/boinc-client/slots/5/tmp/pip-req-build-_q32nezm Is that something you can control? |
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Send message Joined: 28 Feb 23 Posts: 35 Credit: 0 RAC: 0 Level Scientific publications |
Let me see if I can find the other few that crashed and cancel those WU. Thanks for this, I will get a close look to these systems to see what could be the reason of the error. |
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Send message Joined: 28 Feb 23 Posts: 35 Credit: 0 RAC: 0 Level Scientific publications |
I had 14 errors in a row last night, between about 18:30 and 19:30 UTC. All failed with a variant of It seems that this is a Github problem. It has been a bit unstable over the past few days. |
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Send message Joined: 30 Jun 14 Posts: 153 Credit: 129,654,684 RAC: 0 Level  Scientific publications
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4 tasks and 4 errors 2 computation errors - 195 (0xc3) EXIT_CHILD_FAILED 3 aborts - tasks are completed but do not stop when finished. checked via BOINC tasks and 0% CPU usage, just hogging a GPU. Just killed one at 4hrs and 50+ minutes. Last abort yielded this stderr: Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {3078512} normal block at 0x000002153E930FD0, 8 bytes long. Data: < 6@ > 00 00 36 40 15 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3077232} normal block at 0x000002153E919030, 1080 bytes long. Data: <8> h > 38 3E 00 00 CD CD CD CD 68 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {278} normal block at 0x000002153E92E7F0, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. I do not have memory leaks. I can run all my other projects (LHC included) without any problems. Computational errors stop after 166 seconds and 180 seconds This stands out from the rest of the data: python setup.py egg_info did not run successfully. exit code: 1 ImportError: DLL load failed while importing _openmm: The specified module could not be found. [end of output] note: This error originates from a subprocess, and is likely not a problem with pip. error: metadata-generation-failed Encountered error while generating package metadata. So whatever batch I am getting, its all buggy https://www.gpugrid.net/results.php?userid=107556 My list of tasks for you to look through. |
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Send message Joined: 30 Jun 14 Posts: 153 Credit: 129,654,684 RAC: 0 Level Scientific publications
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Computer: DESKTOP-LFM92VN Project GPUGRID Name PTP1B_m67_m74_1-QUICO_ATM_Sage_xTB_14-4-5-RND6230_0 Application ATMbeta: Free energy calculations of protein-ligand binding 1.09 (cuda1121) Workunit name PTP1B_m67_m74_1-QUICO_ATM_Sage_xTB_14-4-5-RND6230 State Running Received 5/20/2023 10:05:38 PM Report deadline 5/25/2023 10:05:37 PM Estimated app speed 32,450.25 GFLOPs/sec Estimated task size 1,000,000,000 GFLOPs Resources 0.988 CPUs + 1 NVIDIA GPU (device 0) CPU time at last checkpoint 00:00:00 CPU time 02:13:49 Elapsed time 02:21:04 Estimated time remaining 00:00:00 Fraction done 100.000% Virtual memory size 7,131.64 MB Working set size 955.92 MB Directory slots/0 Process ID 2152 Debug State: 2 - Scheduler: 2 0 checkpoint? No Stderr during the run in the slot folder. Now the Stderr reads the same as all the rest. Import blah blah, memory leaks, etc. https://www.gpugrid.net/result.php?resultid=33520613 I have yet to complete any of these new tasks. GPU drivers are up to date. |
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Send message Joined: 18 Jul 13 Posts: 79 Credit: 210,528,292 RAC: 0 Level Scientific publications
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What does run.log show? |
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Send message Joined: 27 Jul 11 Posts: 138 Credit: 539,953,398 RAC: 0 Level  Scientific publications
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Could someone who has a stable power supply and no Al Nino events going on in their area disrupt the energy supply (South Asia, where I am is badly affected by squalls and rainfall) with a spare computer download it and install Python or Anaconda then check these WUs. (All my errors are now being caused by weather events and power failures). I allowed someone who is learning Python to use my computers and he installed these two. I wish these WUs could handle suspend mode. Performance is set to keep in memory. If installing Python makes these WUs stable then what will it mean? Something like Climate which requires 32-bit DLLs. |
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Send message Joined: 30 Jun 14 Posts: 153 Credit: 129,654,684 RAC: 0 Level Scientific publications
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I will have to look at the next one. This task has already been deleted. |
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Send message Joined: 30 Jun 14 Posts: 153 Credit: 129,654,684 RAC: 0 Level Scientific publications
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Yet another abort needed. Computer: DESKTOP-LFM92VN Project GPUGRID Name p38_m2z_maa_3-QUICO_ATM_Sage_xTB_14-4-5-RND6656_0 Application ATMbeta: Free energy calculations of protein-ligand binding 1.09 (cuda1121) Workunit name p38_m2z_maa_3-QUICO_ATM_Sage_xTB_14-4-5-RND6656 State Running Received 5/20/2023 10:22:37 PM Report deadline 5/25/2023 10:22:36 PM Estimated app speed 32,450.25 GFLOPs/sec Estimated task size 1,000,000,000 GFLOPs Resources 0.988 CPUs + 1 NVIDIA GPU (device 0) CPU time at last checkpoint 00:00:00 CPU time 02:18:29 Elapsed time 00:51:04 Estimated time remaining 00:00:00 Fraction done 100.000% Virtual memory size 7,218.47 MB Working set size 2,101.48 MB Directory slots/0 Process ID 17800 Debug State: 2 - Scheduler: 2 This runs on a GTX 1080 and one virtual core. What does run.log show? Setup environment D:\data\slots\0>set HOMEPATH=D:\data\slots\0 D:\data\slots\0>set PATH=D:\data\slots\0;D:\data\slots\0\Library\usr\bin;D:\data\slots\0\Library\bin;C:\Windows\system32;C:\Windows D:\data\slots\0>set PYTHONPATH=D:\data\slots\0\Lib\python3.9\site-packages D:\data\slots\0>set SYSTEMROOT=C:\Windows Create a temporary directory D:\data\slots\0>set TEMP=D:\data\slots\0\tmp D:\data\slots\0>mkdir D:\data\slots\0\tmp Install AToM D:\data\slots\0>set REPO_URL=git+https://github.com/raimis/AToM-OpenMM.git@d7931b9a6217232d481731f7589d64b100a514ac D:\data\slots\0>python.exe -m pip install git+https://github.com/raimis/AToM-OpenMM.git@d7931b9a6217232d481731f7589d64b100a514ac || exit 14 Collecting git+https://github.com/raimis/AToM-OpenMM.git@d7931b9a6217232d481731f7589d64b100a514ac Cloning https://github.com/raimis/AToM-OpenMM.git (to revision d7931b9a6217232d481731f7589d64b100a514ac) to d:\data\slots\0\tmp\pip-req-build-n4bnfm46 Resolved https://github.com/raimis/AToM-OpenMM.git to commit d7931b9a6217232d481731f7589d64b100a514ac Preparing metadata (setup.py): started Preparing metadata (setup.py): finished with status 'done' Building wheels for collected packages: async-re Building wheel for async-re (setup.py): started Building wheel for async-re (setup.py): finished with status 'done' Created wheel for async-re: filename=async_re-3.3.0-py3-none-any.whl size=40735 sha256=b78cd7a2db0c0a4584d16c9a7967a2bdafe4f91754d0514cf1d4be7fd9e7038f Stored in directory: c:\users\greg\appdata\local\pip\cache\wheels\e3\94\02\5d2f795e8088e5cda09e48b0a167d6325c316862c02fa11467 Successfully built async-re Installing collected packages: async-re Successfully installed async-re-3.3.0 D:\data\slots\0>python.exe -m pip list Package Version ------------ ------- async-re 3.3.0 atmmetaforce 0.3 configobj 5.0.8 numpy 1.24.2 OpenMM 8.0.0 pip 23.0.1 setuptools 67.6.0 six 1.16.0 wheel 0.40.0 Configure AToM D:\data\slots\0>echo localhost,0:0,1,CUDA,,D:\data\slots\0\tmp 1>nodefile Extract restart D:\data\slots\0>tar.exe xjvf restart.tar.bz2 || true r0/p38_m2z_maa_ckpt.xml r1/p38_m2z_maa_ckpt.xml r10/p38_m2z_maa_ckpt.xml r11/p38_m2z_maa_ckpt.xml r12/p38_m2z_maa_ckpt.xml r13/p38_m2z_maa_ckpt.xml r14/p38_m2z_maa_ckpt.xml r15/p38_m2z_maa_ckpt.xml r16/p38_m2z_maa_ckpt.xml r17/p38_m2z_maa_ckpt.xml r18/p38_m2z_maa_ckpt.xml r19/p38_m2z_maa_ckpt.xml r2/p38_m2z_maa_ckpt.xml r20/p38_m2z_maa_ckpt.xml r21/p38_m2z_maa_ckpt.xml r3/p38_m2z_maa_ckpt.xml r4/p38_m2z_maa_ckpt.xml r5/p38_m2z_maa_ckpt.xml r6/p38_m2z_maa_ckpt.xml r7/p38_m2z_maa_ckpt.xml r8/p38_m2z_maa_ckpt.xml r9/p38_m2z_maa_ckpt.xml Run AToM D:\data\slots\0>set CONFIG_FILE=p38_m2z_maa_asyncre.cntl D:\data\slots\0>python.exe Scripts\rbfe_explicit_sync.py p38_m2z_maa_asyncre.cntl || exit 22 2023-05-21 12:44:43 - INFO - sync_re - Configuration: 2023-05-21 12:44:43 - INFO - sync_re - JOB_TRANSPORT: LOCAL_OPENMM 2023-05-21 12:44:43 - INFO - sync_re - BASENAME: p38_m2z_maa 2023-05-21 12:44:43 - INFO - sync_re - RE_SETUP: YES 2023-05-21 12:44:43 - INFO - sync_re - TEMPERATURES: 300 2023-05-21 12:44:43 - INFO - sync_re - LAMBDAS: 0.00, 0.05, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35, 0.40, 0.45, 0.50, 0.50, 0.55, 0.60, 0.65, 0.70, 0.75, 0.80, 0.85, 0.90, 0.95, 1.00 2023-05-21 12:44:43 - INFO - sync_re - DIRECTION: 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 2023-05-21 12:44:43 - INFO - sync_re - INTERMEDIATE: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 2023-05-21 12:44:43 - INFO - sync_re - LAMBDA1: 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 2023-05-21 12:44:43 - INFO - sync_re - LAMBDA2: 0.00, 0.10, 0.20, 0.30, 0.40, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.50, 0.40, 0.30, 0.20, 0.10, 0.00 2023-05-21 12:44:43 - INFO - sync_re - ALPHA: 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10, 0.10 2023-05-21 12:44:43 - INFO - sync_re - U0: 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110., 110. 2023-05-21 12:44:43 - INFO - sync_re - W0COEFF: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 2023-05-21 12:44:43 - INFO - sync_re - DISPLACEMENT: 22.0, 22.0, 22.0 2023-05-21 12:44:43 - INFO - sync_re - WALL_TIME: 9999 2023-05-21 12:44:43 - INFO - sync_re - CYCLE_TIME: 60 2023-05-21 12:44:43 - INFO - sync_re - CHECKPOINT_TIME: 300 2023-05-21 12:44:43 - INFO - sync_re - NODEFILE: nodefile 2023-05-21 12:44:43 - INFO - sync_re - SUBJOBS_BUFFER_SIZE: 0 2023-05-21 12:44:43 - INFO - sync_re - PRODUCTION_STEPS: 2000 2023-05-21 12:44:43 - INFO - sync_re - PRNT_FREQUENCY: 2000 2023-05-21 12:44:43 - INFO - sync_re - TRJ_FREQUENCY: 40000 2023-05-21 12:44:43 - INFO - sync_re - LIGAND1_ATOMS: ['5596', '5597', '5598', '5599', '5600', '5601', '5602', '5603', '5604', '5605', '5606', '5607', '5608', '5609', '5610', '5611', '5612', '5613', '5614', '5615', '5616', '5617', '5618', '5619', '5620', '5621', '5622', '5623', '5624', '5625', '5626', '5627', '5628', '5629', '5630', '5631', '5632', '5633', '5634', '5635', '5636', '5637', '5638', '5639', '5640'] 2023-05-21 12:44:43 - INFO - sync_re - LIGAND2_ATOMS: ['5641', '5642', '5643', '5644', '5645', '5646', '5647', '5648', '5649', '5650', '5651', '5652', '5653', '5654', '5655', '5656', '5657', '5658', '5659', '5660', '5661', '5662', '5663', '5664', '5665', '5666', '5667', '5668', '5669', '5670', '5671', '5672', '5673', '5674', '5675', '5676', '5677', '5678', '5679', '5680', '5681', '5682', '5683'] 2023-05-21 12:44:43 - INFO - sync_re - LIGAND1_CM_ATOMS: 5601 2023-05-21 12:44:43 - INFO - sync_re - LIGAND2_CM_ATOMS: 5646 2023-05-21 12:44:43 - INFO - sync_re - RCPT_CM_ATOMS: ['460', '483', '494', '501', '550', '745', '755', '771', '1178', '1337', '1363', '1654', '1673', '1689', '1703', '1720', '1739', '1756', '1763', '1773', '2532', '2685'] 2023-05-21 12:44:43 - INFO - sync_re - CM_KF: 25.00 2023-05-21 12:44:43 - INFO - sync_re - CM_TOL: 10 2023-05-21 12:44:43 - INFO - sync_re - POS_RESTRAINED_ATOMS: ['4', '19', '51', '57', '71', '91', '112', '136', '153', '168', '187', '201', '223', '237', '256', '280', '295', '319', '325', '340', '364', '385', '402', '416', '435', '454', '460', '476', '483', '494', '501', '511', '532', '539', '550', '566', '577', '587', '597', '617', '629', '643', '665', '679', '686', '705', '729', '745', '755', '771', '793', '815', '834', '845', '877', '883', '903', '920', '931', '950', '969', '986', '996', '1018', '1042', '1056', '1077', '1101', '1116', '1135', '1159', '1178', '1197', '1219', '1236', '1253', '1275', '1292', '1307', '1321', '1337', '1356', '1363', '1382', '1401', '1413', '1429', '1449', '1471', '1477', '1487', '1511', '1522', '1541', '1556', '1571', '1591', '1605', '1617', '1633', '1654', '1673', '1689', '1703', '1720', '1739', '1756', '1763', '1773', '1785', '1804', '1818', '1832', '1851', '1867', '1889', '1900', '1917', '1939', '1958', '1972', '1984', '1996', '2013', '2029', '2046', '2066', '2085', '2104', '2125', '2142', '2161', '2180', '2204', '2211', '2230', '2252', '2273', '2292', '2309', '2320', '2330', '2342', '2361', '2380', '2397', '2421', '2433', '2452', '2482', '2488', '2499', '2513', '2532', '2542', '2558', '2572', '2587', '2599', '2610', '2625', '2644', '2666', '2685', '2704', '2716', '2736', '2743', '2765', '2782', '2796', '2808', '2820', '2835', '2852', '2866', '2873', '2894', '2910', '2920', '2934', '2958', '2982', '3003', '3027', '3045', '3051', '3066', '3085', '3102', '3121', '3135', '3159', '3176', '3193', '3214', '3228', '3245', '3259', '3275', '3287', '3306', '3330', '3341', '3357', '3364', '3375', '3394', '3411', '3421', '3436', '3455', '3474', '3488', '3495', '3519', '3533', '3552', '3580', '3586', '3593', '3607', '3619', '3636', '3655', '3667', '3684', '3703', '3725', '3744', '3763', '3782', '3806', '3825', '3841', '3848', '3870', '3876', '3883', '3893', '3908', '3927', '3946', '3968', '3990', '4009', '4020', '4031', '4046', '4057', '4067', '4091', '4105', '4126', '4145', '4162', '4173', '4192', '4206', '4223', '4248', '4254', '4276', '4293', '4307', '4327', '4337', '4351', '4367', '4387', '4406', '4413', '4423', '4445', '4451', '4470', '4480', '4496', '4508', '4527', '4546', '4561', '4583', '4600', '4619', '4635', '4654', '4666', '4677', '4689', '4711', '4735', '4754', '4768', '4778', '4788', '4805', '4815', '4834', '4844', '4861', '4871', '4892', '4912', '4922', '4939', '4960', '4977', '4997', '5003', '5015', '5027', '5050', '5056', '5072', '5082', '5102', '5108', '5129', '5141', '5158', '5169', '5189', '5204', '5215', '5239', '5251', '5270', '5289', '5308', '5320', '5335', '5359', '5381', '5392', '5411', '5425', '5446', '5458', '5473', '5489', '5508', '5519', '5539', '5563', '5577', '5591'] 2023-05-21 12:44:43 - INFO - sync_re - POSRE_FORCE_CONSTANT: 25.0 2023-05-21 12:44:43 - INFO - sync_re - POSRE_TOLERANCE: 1.5 2023-05-21 12:44:43 - INFO - sync_re - ALIGN_LIGAND1_REF_ATOMS: ['5', '1', '20'] 2023-05-21 12:44:43 - INFO - sync_re - ALIGN_LIGAND2_REF_ATOMS: ['5', '1', '20'] 2023-05-21 12:44:43 - INFO - sync_re - ALIGN_KF_SEP: 2.5 2023-05-21 12:44:43 - INFO - sync_re - ALIGN_K_THETA: 25.0 2023-05-21 12:44:43 - INFO - sync_re - ALIGN_K_PSI: 25.0 2023-05-21 12:44:43 - INFO - sync_re - UMAX: 200.00 2023-05-21 12:44:43 - INFO - sync_re - ACORE: 0.062500 2023-05-21 12:44:43 - INFO - sync_re - UBCORE: 100.0 2023-05-21 12:44:43 - INFO - sync_re - FRICTION_COEFF: 0.100000 2023-05-21 12:44:43 - INFO - sync_re - TIME_STEP: 0.004 2023-05-21 12:44:43 - INFO - sync_re - OPENMM_PLATFORM: CUDA 2023-05-21 12:44:43 - INFO - sync_re - VERBOSE: no 2023-05-21 12:44:43 - INFO - sync_re - HMASS: 1.5 2023-05-21 12:44:43 - INFO - sync_re - MAX_SAMPLES: +70 2023-05-21 12:44:43 - INFO - sync_re - State parameters 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.0, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.0, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.05, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.1, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.1, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.2, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.15, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.3, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.2, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.4, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.25, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.3, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.1, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.35, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.2, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.4, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.3, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.45, 'atmdirection': 1.0, 'atmintermediate': 0.0, 'lambda1': 0.4, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.5, 'atmdirection': 1.0, 'atmintermediate': 1.0, 'lambda1': 0.5, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=1.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.5, 'atmdirection': -1.0, 'atmintermediate': 1.0, 'lambda1': 0.5, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=1.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.55, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.4, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.6, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.3, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.65, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.2, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.7, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.1, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.75, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.5, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.8, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.4, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.85, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.3, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.9, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.2, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 0.95, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.1, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - State: {'lambda': 1.0, 'atmdirection': -1.0, 'atmintermediate': 0.0, 'lambda1': 0.0, 'lambda2': 0.0, 'alpha': Quantity(value=0.1, unit=mole/kilocalorie), 'u0': Quantity(value=110.0, unit=kilocalorie/mole), 'w0': Quantity(value=0.0, unit=kilocalorie/mole), 'temperature': Quantity(value=300.0, unit=kelvin)} 2023-05-21 12:44:43 - INFO - sync_re - Started: ATM setup 2023-05-21 12:44:43 - INFO - sync_re - Started: create system warning: AddRestraintForce() is deprecated. Use addVsiteRestraintForceCMCM() warning: AddRestraintForce() is deprecated. Use addVsiteRestraintForceCMCM() 2023-05-21 12:44:46 - INFO - sync_re - Running with a 4.000000 fs time-step with bonded forces integrated 4 times per time-step 2023-05-21 12:44:46 - INFO - sync_re - Finished: create system (duration: 3.515999999999849 s) 2023-05-21 12:44:46 - INFO - sync_re - Started: create worker 2023-05-21 12:44:46 - INFO - sync_re - Device: CUDA 0 2023-05-21 12:45:24 - INFO - sync_re - Finished: create worker (duration: 37.702999999999975 s) 2023-05-21 12:45:24 - INFO - sync_re - Started: create replicas 2023-05-21 12:45:24 - INFO - sync_re - Loading checkpointfile r0/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:27 - INFO - sync_re - Loading checkpointfile r1/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:29 - INFO - sync_re - Loading checkpointfile r2/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:32 - INFO - sync_re - Loading checkpointfile r3/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:34 - INFO - sync_re - Loading checkpointfile r4/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:37 - INFO - sync_re - Loading checkpointfile r5/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:39 - INFO - sync_re - Loading checkpointfile r6/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:42 - INFO - sync_re - Loading checkpointfile r7/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:44 - INFO - sync_re - Loading checkpointfile r8/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:47 - INFO - sync_re - Loading checkpointfile r9/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:49 - INFO - sync_re - Loading checkpointfile r10/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:52 - INFO - sync_re - Loading checkpointfile r11/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:54 - INFO - sync_re - Loading checkpointfile r12/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:57 - INFO - sync_re - Loading checkpointfile r13/p38_m2z_maa_ckpt.xml 2023-05-21 12:45:59 - INFO - sync_re - Loading checkpointfile r14/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:02 - INFO - sync_re - Loading checkpointfile r15/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:04 - INFO - sync_re - Loading checkpointfile r16/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:07 - INFO - sync_re - Loading checkpointfile r17/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:09 - INFO - sync_re - Loading checkpointfile r18/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:12 - INFO - sync_re - Loading checkpointfile r19/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:14 - INFO - sync_re - Loading checkpointfile r20/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:17 - INFO - sync_re - Loading checkpointfile r21/p38_m2z_maa_ckpt.xml 2023-05-21 12:46:19 - INFO - sync_re - Replica 0: cycle 211, state 5 2023-05-21 12:46:19 - INFO - sync_re - Replica 1: cycle 211, state 2 2023-05-21 12:46:19 - INFO - sync_re - Replica 2: cycle 211, state 3 2023-05-21 12:46:19 - INFO - sync_re - Replica 3: cycle 211, state 11 2023-05-21 12:46:19 - INFO - sync_re - Replica 4: cycle 211, state 1 2023-05-21 12:46:19 - INFO - sync_re - Replica 5: cycle 211, state 6 2023-05-21 12:46:19 - INFO - sync_re - Replica 6: cycle 211, state 1 2023-05-21 12:46:19 - INFO - sync_re - Replica 7: cycle 211, state 10 2023-05-21 12:46:19 - INFO - sync_re - Replica 8: cycle 211, state 4 2023-05-21 12:46:19 - INFO - sync_re - Replica 9: cycle 211, state 8 2023-05-21 12:46:19 - INFO - sync_re - Replica 10: cycle 211, state 7 2023-05-21 12:46:19 - INFO - sync_re - Replica 11: cycle 211, state 20 2023-05-21 12:46:19 - INFO - sync_re - Replica 12: cycle 211, state 12 2023-05-21 12:46:19 - INFO - sync_re - Replica 13: cycle 211, state 14 2023-05-21 12:46:19 - INFO - sync_re - Replica 14: cycle 211, state 9 2023-05-21 12:46:19 - INFO - sync_re - Replica 15: cycle 211, state 13 2023-05-21 12:46:19 - INFO - sync_re - Replica 16: cycle 211, state 19 2023-05-21 12:46:19 - INFO - sync_re - Replica 17: cycle 211, state 15 2023-05-21 12:46:19 - INFO - sync_re - Replica 18: cycle 211, state 17 2023-05-21 12:46:19 - INFO - sync_re - Replica 19: cycle 211, state 16 2023-05-21 12:46:19 - INFO - sync_re - Replica 20: cycle 211, state 18 2023-05-21 12:46:19 - INFO - sync_re - Replica 21: cycle 211, state 21 2023-05-21 12:46:19 - INFO - sync_re - Finished: create replicas (duration: 55.406000000000176 s) 2023-05-21 12:46:19 - INFO - sync_re - Started: update replicas 2023-05-21 12:46:28 - INFO - sync_re - Finished: update replicas (duration: 9.1099999999999 s) 2023-05-21 12:46:28 - INFO - sync_re - Finished: ATM setup (duration: 105.7349999999999 s) 2023-05-21 12:46:28 - INFO - sync_re - Started: ATM simulations 2023-05-21 12:46:28 - INFO - sync_re - Additional number of samples: 70 2023-05-21 12:46:28 - INFO - sync_re - Started: sample 211 2023-05-21 12:46:28 - INFO - sync_re - Started: sample 211, replica 0 2023-05-21 12:47:05 - INFO - sync_re - Finished: sample 211, replica 0 (duration: 36.125 s) 2023-05-21 12:47:05 - INFO - sync_re - Started: sample 211, replica 1 2023-05-21 12:47:35 - INFO - sync_re - Finished: sample 211, replica 1 (duration: 30.8900000000001 s) 2023-05-21 12:47:35 - INFO - sync_re - Started: sample 211, replica 2 2023-05-21 12:48:07 - INFO - sync_re - Finished: sample 211, replica 2 (duration: 31.9849999999999 s) 2023-05-21 12:48:07 - INFO - sync_re - Started: sample 211, replica 3 2023-05-21 12:48:38 - INFO - sync_re - Finished: sample 211, replica 3 (duration: 30.54600000000005 s) 2023-05-21 12:48:38 - INFO - sync_re - Started: sample 211, replica 4 2023-05-21 12:49:09 - INFO - sync_re - Finished: sample 211, replica 4 (duration: 31.297000000000025 s) 2023-05-21 12:49:09 - INFO - sync_re - Started: sample 211, replica 5 2023-05-21 12:49:41 - INFO - sync_re - Finished: sample 211, replica 5 (duration: 31.375 s) 2023-05-21 12:49:41 - INFO - sync_re - Started: sample 211, replica 6 2023-05-21 12:50:11 - INFO - sync_re - Finished: sample 211, replica 6 (duration: 30.672000000000025 s) 2023-05-21 12:50:11 - INFO - sync_re - Started: sample 211, replica 7 2023-05-21 12:50:43 - INFO - sync_re - Finished: sample 211, replica 7 (duration: 31.6099999999999 s) 2023-05-21 12:50:43 - INFO - sync_re - Started: sample 211, replica 8 2023-05-21 12:51:14 - INFO - sync_re - Finished: sample 211, replica 8 (duration: 30.843000000000075 s) 2023-05-21 12:51:14 - INFO - sync_re - Started: sample 211, replica 9 2023-05-21 12:51:42 - INFO - sync_re - Finished: sample 211, replica 9 (duration: 28.672000000000025 s) 2023-05-21 12:51:42 - INFO - sync_re - Started: sample 211, replica 10 2023-05-21 12:52:13 - INFO - sync_re - Finished: sample 211, replica 10 (duration: 30.5 s) 2023-05-21 12:52:13 - INFO - sync_re - Started: sample 211, replica 11 2023-05-21 12:52:43 - INFO - sync_re - Finished: sample 211, replica 11 (duration: 30.312999999999874 s) 2023-05-21 12:52:43 - INFO - sync_re - Started: sample 211, replica 12 2023-05-21 12:53:15 - INFO - sync_re - Finished: sample 211, replica 12 (duration: 31.797000000000025 s) 2023-05-21 12:53:15 - INFO - sync_re - Started: sample 211, replica 13 2023-05-21 12:53:48 - INFO - sync_re - Finished: sample 211, replica 13 (duration: 32.5 s) 2023-05-21 12:53:48 - INFO - sync_re - Started: sample 211, replica 14 2023-05-21 12:54:20 - INFO - sync_re - Finished: sample 211, replica 14 (duration: 32.53099999999995 s) 2023-05-21 12:54:20 - INFO - sync_re - Started: sample 211, replica 15 2023-05-21 12:54:52 - INFO - sync_re - Finished: sample 211, replica 15 (duration: 32.34400000000005 s) 2023-05-21 12:54:52 - INFO - sync_re - Started: sample 211, replica 16 2023-05-21 12:55:24 - INFO - sync_re - Finished: sample 211, replica 16 (duration: 31.75 s) 2023-05-21 12:55:24 - INFO - sync_re - Started: sample 211, replica 17 2023-05-21 12:55:56 - INFO - sync_re - Finished: sample 211, replica 17 (duration: 31.875 s) 2023-05-21 12:55:56 - INFO - sync_re - Started: sample 211, replica 18 2023-05-21 12:56:29 - INFO - sync_re - Finished: sample 211, replica 18 (duration: 32.4849999999999 s) 2023-05-21 12:56:29 - INFO - sync_re - Started: sample 211, replica 19 2023-05-21 12:56:59 - INFO - sync_re - Finished: sample 211, replica 19 (duration: 30.077999999999975 s) 2023-05-21 12:56:59 - INFO - sync_re - Started: sample 211, replica 20 2023-05-21 12:57:30 - INFO - sync_re - Finished: sample 211, replica 20 (duration: 31.2650000000001 s) 2023-05-21 12:57:30 - INFO - sync_re - Started: sample 211, replica 21 2023-05-21 12:58:00 - INFO - sync_re - Finished: sample 211, replica 21 (duration: 30.593999999999824 s) 2023-05-21 12:58:00 - INFO - sync_re - Started: exchange replicas 2023-05-21 12:58:00 - INFO - sync_re - Replica 18: 17 --> 18 2023-05-21 12:58:00 - INFO - sync_re - Replica 20: 18 --> 17 2023-05-21 12:58:00 - INFO - sync_re - Finished: exchange replicas (duration: 0.047000000000025466 s) 2023-05-21 12:58:00 - INFO - sync_re - Started: update replicas 2023-05-21 12:58:09 - INFO - sync_re - Finished: update replicas (duration: 8.812000000000126 s) 2023-05-21 12:58:09 - INFO - sync_re - Started: write replicas samples and trajectories 2023-05-21 12:58:09 - INFO - sync_re - Finished: write replicas samples and trajectories (duration: 0.015999999999849024 s) 2023-05-21 12:58:09 - INFO - sync_re - Started: checkpointing 2023-05-21 12:58:59 - INFO - sync_re - Finished: checkpointing (duration: 50.031000000000176 s) 2023-05-21 12:58:59 - INFO - sync_re - Finished: sample 211 (duration: 750.9680000000001 s) 2023-05-21 12:58:59 - INFO - sync_re - Started: sample 212 2023-05-21 12:58:59 - INFO - sync_re - Started: sample 212, replica 0 2023-05-21 12:59:30 - INFO - sync_re - Finished: sample 212, replica 0 (duration: 30.687999999999874 s) 2023-05-21 12:59:30 - INFO - sync_re - Started: sample 212, replica 1 2023-05-21 13:00:00 - INFO - sync_re - Finished: sample 212, replica 1 (duration: 30.25 s) 2023-05-21 13:00:00 - INFO - sync_re - Started: sample 212, replica 2 2023-05-21 13:00:31 - INFO - sync_re - Finished: sample 212, replica 2 (duration: 30.797000000000025 s) 2023-05-21 13:00:31 - INFO - sync_re - Started: sample 212, replica 3 2023-05-21 13:01:02 - INFO - sync_re - Finished: sample 212, replica 3 (duration: 30.467999999999847 s) 2023-05-21 13:01:02 - INFO - sync_re - Started: sample 212, replica 4 2023-05-21 13:01:31 - INFO - sync_re - Finished: sample 212, replica 4 (duration: 29.71900000000005 s) 2023-05-21 13:01:31 - INFO - sync_re - Started: sample 212, replica 5 2023-05-21 13:02:02 - INFO - sync_re - Finished: sample 212, replica 5 (duration: 30.90599999999995 s) 2023-05-21 13:02:02 - INFO - sync_re - Started: sample 212, replica 6 2023-05-21 13:02:32 - INFO - sync_re - Finished: sample 212, replica 6 (duration: 29.96900000000005 s) 2023-05-21 13:02:32 - INFO - sync_re - Started: sample 212, replica 7 2023-05-21 13:03:03 - INFO - sync_re - Finished: sample 212, replica 7 (duration: 30.391000000000076 s) 2023-05-21 13:03:03 - INFO - sync_re - Started: sample 212, replica 8 2023-05-21 13:03:33 - INFO - sync_re - Finished: sample 212, replica 8 (duration: 30.34400000000005 s) 2023-05-21 13:03:33 - INFO - sync_re - Started: sample 212, replica 9 2023-05-21 13:04:04 - INFO - sync_re - Finished: sample 212, replica 9 (duration: 30.79599999999982 s) 2023-05-21 13:04:04 - INFO - sync_re - Started: sample 212, replica 10 2023-05-21 13:04:34 - INFO - sync_re - Finished: sample 212, replica 10 (duration: 30.375 s) 2023-05-21 13:04:34 - INFO - sync_re - Started: sample 212, replica 11 2023-05-21 13:05:04 - INFO - sync_re - Finished: sample 212, replica 11 (duration: 30.063000000000102 s) 2023-05-21 13:05:04 - INFO - sync_re - Started: sample 212, replica 12 2023-05-21 13:05:34 - INFO - sync_re - Finished: sample 212, replica 12 (duration: 29.827999999999975 s) 2023-05-21 13:05:34 - INFO - sync_re - Started: sample 212, replica 13 2023-05-21 13:06:05 - INFO - sync_re - Finished: sample 212, replica 13 (duration: 30.952999999999975 s) 2023-05-21 13:06:05 - INFO - sync_re - Started: sample 212, replica 14 2023-05-21 13:06:35 - INFO - sync_re - Finished: sample 212, replica 14 (duration: 30.264999999999873 s) 2023-05-21 13:06:35 - INFO - sync_re - Started: sample 212, replica 15 2023-05-21 13:07:04 - INFO - sync_re - Finished: sample 212, replica 15 (duration: 28.563000000000102 s) 2023-05-21 13:07:04 - INFO - sync_re - Started: sample 212, replica 16 2023-05-21 13:07:16 - INFO - sync_re - Finished: sample 212, replica 16 (duration: 12.0 s) 2023-05-21 13:07:16 - INFO - sync_re - Started: sample 212, replica 17 2023-05-21 13:07:27 - INFO - sync_re - Finished: sample 212, replica 17 (duration: 11.530999999999949 s) 2023-05-21 13:07:27 - INFO - sync_re - Started: sample 212, replica 18 2023-05-21 13:07:39 - INFO - sync_re - Finished: sample 212, replica 18 (duration: 11.938000000000102 s) 2023-05-21 13:07:39 - INFO - sync_re - Started: sample 212, replica 19 2023-05-21 13:07:51 - INFO - sync_re - Finished: sample 212, replica 19 (duration: 11.5 s) 2023-05-21 13:07:51 - INFO - sync_re - Started: sample 212, replica 20 2023-05-21 13:08:03 - INFO - sync_re - Finished: sample 212, replica 20 (duration: 11.967999999999847 s) 2023-05-21 13:08:03 - INFO - sync_re - Started: sample 212, replica 21 2023-05-21 13:08:14 - INFO - sync_re - Finished: sample 212, replica 21 (duration: 11.672000000000025 s) 2023-05-21 13:08:14 - INFO - sync_re - Started: exchange replicas 2023-05-21 13:08:14 - INFO - sync_re - Replica 4: 1 --> 1 2023-05-21 13:08:14 - INFO - sync_re - Replica 6: 1 --> 1 2023-05-21 13:08:14 - INFO - sync_re - Replica 7: 10 --> 11 2023-05-21 13:08:14 - INFO - sync_re - Replica 3: 11 --> 10 2023-05-21 13:08:14 - INFO - sync_re - Finished: exchange replicas (duration: 0.06300000000010186 s) 2023-05-21 13:08:14 - INFO - sync_re - Started: update replicas 2023-05-21 13:08:23 - INFO - sync_re - Finished: update replicas (duration: 8.827999999999975 s) 2023-05-21 13:08:23 - INFO - sync_re - Started: write replicas samples and trajectories 2023-05-21 13:08:23 - INFO - sync_re - Finished: write replicas samples and trajectories (duration: 0.0 s) 2023-05-21 13:08:23 - INFO - sync_re - Started: checkpointing 2023-05-21 13:09:12 - INFO - sync_re - Finished: checkpointing (duration: 49.266000000000076 s) 2023-05-21 13:09:13 - INFO - sync_re - Finished: sample 212 (duration: 613.1569999999999 s) 2023-05-21 13:09:13 - INFO - sync_re - Started: sample 213 2023-05-21 13:09:13 - INFO - sync_re - Started: sample 213, replica 0 2023-05-21 13:09:59 - INFO - sync_re - Finished: sample 213, replica 0 (duration: 46.4369999999999 s) 2023-05-21 13:09:59 - INFO - sync_re - Started: sample 213, replica 1 2023-05-21 13:10:45 - INFO - sync_re - Finished: sample 213, replica 1 (duration: 45.733999999999924 s) 2023-05-21 13:10:45 - INFO - sync_re - Started: sample 213, replica 2 2023-05-21 13:11:33 - INFO - sync_re - Finished: sample 213, replica 2 (duration: 48.28200000000015 s) 2023-05-21 13:11:33 - INFO - sync_re - Started: sample 213, replica 3 2023-05-21 13:12:24 - INFO - sync_re - Finished: sample 213, replica 3 (duration: 51.3119999999999 s) 2023-05-21 13:12:24 - INFO - sync_re - Started: sample 213, replica 4 2023-05-21 13:13:16 - INFO - sync_re - Finished: sample 213, replica 4 (duration: 51.922000000000025 s) 2023-05-21 13:13:16 - INFO - sync_re - Started: sample 213, replica 5 2023-05-21 13:14:08 - INFO - sync_re - Finished: sample 213, replica 5 (duration: 51.375 s) 2023-05-21 13:14:08 - INFO - sync_re - Started: sample 213, replica 6 2023-05-21 13:14:59 - INFO - sync_re - Finished: sample 213, replica 6 (duration: 51.53099999999995 s) 2023-05-21 13:14:59 - INFO - sync_re - Started: sample 213, replica 7 2023-05-21 13:15:51 - INFO - sync_re - Finished: sample 213, replica 7 (duration: 51.8130000000001 s) 2023-05-21 13:15:51 - INFO - sync_re - Started: sample 213, replica 8 2023-05-21 13:16:42 - INFO - sync_re - Finished: sample 213, replica 8 (duration: 51.0619999999999 s) 2023-05-21 13:16:42 - INFO - sync_re - Started: sample 213, replica 9 2023-05-21 13:17:34 - INFO - sync_re - Finished: sample 213, replica 9 (duration: 51.98500000000013 s) 2023-05-21 13:17:34 - INFO - sync_re - Started: sample 213, replica 10 2023-05-21 13:18:26 - INFO - sync_re - Finished: sample 213, replica 10 (duration: 52.0 s) 2023-05-21 13:18:26 - INFO - sync_re - Started: sample 213, replica 11 2023-05-21 13:19:18 - INFO - sync_re - Finished: sample 213, replica 11 (duration: 52.28099999999995 s) 2023-05-21 13:19:18 - INFO - sync_re - Started: sample 213, replica 12 2023-05-21 13:20:10 - INFO - sync_re - Finished: sample 213, replica 12 (duration: 51.266000000000076 s) 2023-05-21 13:20:10 - INFO - sync_re - Started: sample 213, replica 13 2023-05-21 13:21:03 - INFO - sync_re - Finished: sample 213, replica 13 (duration: 53.233999999999924 s) 2023-05-21 13:21:03 - INFO - sync_re - Started: sample 213, replica 14 2023-05-21 13:21:55 - INFO - sync_re - Finished: sample 213, replica 14 (duration: 52.03099999999995 s) 2023-05-21 13:21:55 - INFO - sync_re - Started: sample 213, replica 15 2023-05-21 13:22:49 - INFO - sync_re - Finished: sample 213, replica 15 (duration: 53.75 s) 2023-05-21 13:22:49 - INFO - sync_re - Started: sample 213, replica 16 2023-05-21 13:23:42 - INFO - sync_re - Finished: sample 213, replica 16 (duration: 53.077999999999975 s) 2023-05-21 13:23:42 - INFO - sync_re - Started: sample 213, replica 17 2023-05-21 13:24:34 - INFO - sync_re - Finished: sample 213, replica 17 (duration: 52.327999999999975 s) 2023-05-21 13:24:34 - INFO - sync_re - Started: sample 213, replica 18 2023-05-21 13:25:27 - INFO - sync_re - Finished: sample 213, replica 18 (duration: 52.82900000000018 s) 2023-05-21 13:25:27 - INFO - sync_re - Started: sample 213, replica 19 2023-05-21 13:26:20 - INFO - sync_re - Finished: sample 213, replica 19 (duration: 52.92099999999982 s) 2023-05-21 13:26:20 - INFO - sync_re - Started: sample 213, replica 20 2023-05-21 13:27:13 - INFO - sync_re - Finished: sample 213, replica 20 (duration: 53.40700000000015 s) 2023-05-21 13:27:13 - INFO - sync_re - Started: sample 213, replica 21 2023-05-21 13:28:05 - INFO - sync_re - Finished: sample 213, replica 21 (duration: 52.28099999999995 s) 2023-05-21 13:28:05 - INFO - sync_re - Started: exchange replicas 2023-05-21 13:28:05 - INFO - sync_re - Finished: exchange replicas (duration: 0.047000000000025466 s) 2023-05-21 13:28:05 - INFO - sync_re - Started: update replicas 2023-05-21 13:28:14 - INFO - sync_re - Finished: update replicas (duration: 9.030999999999949 s) 2023-05-21 13:28:14 - INFO - sync_re - Started: write replicas samples and trajectories 2023-05-21 13:28:14 - INFO - sync_re - Finished: write replicas samples and trajectories (duration: 0.0 s) 2023-05-21 13:28:14 - INFO - sync_re - Started: checkpointing 2023-05-21 13:29:04 - INFO - sync_re - Finished: checkpointing (duration: 50.016000000000076 s) 2023-05-21 13:29:04 - INFO - sync_re - Finished: sample 213 (duration: 1191.953 s) 2023-05-21 13:29:04 - INFO - sync_re - Started: sample 214 2023-05-21 13:29:04 - INFO - sync_re - Started: sample 214, replica 0 2023-05-21 13:29:58 - INFO - sync_re - Finished: sample 214, replica 0 (duration: 53.28099999999995 s) 2023-05-21 13:29:58 - INFO - sync_re - Started: sample 214, replica 1 2023-05-21 13:30:50 - INFO - sync_re - Finished: sample 214, replica 1 (duration: 52.483999999999924 s) 2023-05-21 13:30:50 - INFO - sync_re - Started: sample 214, replica 2 2023-05-21 13:31:43 - INFO - sync_re - Finished: sample 214, replica 2 (duration: 53.172000000000025 s) 2023-05-21 13:31:43 - INFO - sync_re - Started: sample 214, replica 3 2023-05-21 13:32:37 - INFO - sync_re - Finished: sample 214, replica 3 (duration: 53.141000000000076 s) 2023-05-21 13:32:37 - INFO - sync_re - Started: sample 214, replica 4 2023-05-21 13:33:30 - INFO - sync_re - Finished: sample 214, replica 4 (duration: 53.63999999999987 s) 2023-05-21 13:33:30 - INFO - sync_re - Started: sample 214, replica 5 2023-05-21 13:34:22 - INFO - sync_re - Finished: sample 214, replica 5 (duration: 51.98500000000013 s) 2023-05-21 13:34:22 - INFO - sync_re - Started: sample 214, replica 6 2023-05-21 13:35:07 - INFO - sync_re - Finished: sample 214, replica 6 (duration: 44.85900000000038 s) 2023-05-21 13:35:07 - INFO - sync_re - Started: sample 214, replica 7 2023-05-21 13:35:51 - INFO - sync_re - Finished: sample 214, replica 7 (duration: 44.35999999999967 s) 2023-05-21 13:35:51 - INFO - sync_re - Started: sample 214, replica 8 |
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Send message Joined: 30 Jun 14 Posts: 153 Credit: 129,654,684 RAC: 0 Level Scientific publications
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I can't run ATM stuff at the moment. Suspending project until this problem with depreciation is fixed. |
 Send message Joined: 13 Dec 17 Posts: 1419 Credit: 9,119,446,190 RAC: 731 Level  Scientific publications
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Need some more tasks for the coming week. RTS=0 I am able to run the ATM tasks with no issues except for the occassional NaN task that everybody gets. |
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Send message Joined: 30 Jun 14 Posts: 153 Credit: 129,654,684 RAC: 0 Level Scientific publications
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Need some more tasks for the coming week. RTS=0 All I get now is QUICO and that dies. |
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Send message Joined: 28 Mar 09 Posts: 490 Credit: 11,731,645,728 RAC: 57 Level Scientific publications
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These units still crash on restart, but it otherwise seems to run fine: https://www.gpugrid.net/result.php?resultid=33522811 Though on my older computer they error out: https://www.gpugrid.net/results.php?hostid=607570 https://www.gpugrid.net/result.php?resultid=33523431 I wonder if it's just too old to do these units, but it did complete ACEMD 3 unit. |
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