Task 38624012
| Name | HIF2A_2_A20_A19_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND1820_0 |
| Workunit | 31574534 |
| Created | 22 Apr 2026, 8:04:59 UTC |
| Sent | 22 Apr 2026, 8:05:01 UTC |
| Report deadline | 27 Apr 2026, 8:05:01 UTC |
| Received | 22 Apr 2026, 12:03:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618582 |
| Run time | 1 hours 16 min 54 sec |
| CPU time | 1 hours 16 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,073.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 152.72 MB |
| Peak swap size | 12.77 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:45:55 (16072): wrapper (7.9.26016): starting
03:45:55 (16072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
03:45:56 (16072): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:45:56 (16072): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
05:02:34 (16072): C:/Windows/system32/cmd.exe exited; CPU time 4614.375000
05:02:34 (16072): app exit status: 0x16
05:02:34 (16072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 61046281 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835311} normal block at 0x00000204661CE2F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x00000204661CDFE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835289} normal block at 0x00000204660F6400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000204660F62B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835247} normal block at 0x0000020467E38C80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835236} normal block at 0x0000020467D613D0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835233} normal block at 0x00000204660ED230, 8 bytes long.
Data: < f > 00 00 0A 66 04 02 00 00
{3834585} normal block at 0x0000020467D60DB0, 155 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x00000204660EDDC0, 8 bytes long.
Data: < × f > 80 D7 0D 66 04 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000204660E0B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000204660E1FC0, 80 bytes long.
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{296} normal block at 0x00000204660F6A10, 16 bytes long.
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{295} normal block at 0x00000204660F75A0, 16 bytes long.
Data: < z f > 00 7A 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000204660F1750, 32 bytes long.
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{293} normal block at 0x00000204660F6920, 16 bytes long.
Data: <Øy f > D8 79 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
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{291} normal block at 0x00000204660F72D0, 16 bytes long.
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{290} normal block at 0x00000204660F7280, 16 bytes long.
Data: <`y f > 60 79 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000204660F6470, 48 bytes long.
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{288} normal block at 0x00000204660F7460, 16 bytes long.
Data: <Øò f > D8 F2 0D 66 04 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000204660F18D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000204660F71E0, 16 bytes long.
Data: <°ò f > B0 F2 0D 66 04 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000204660F7550, 16 bytes long.
Data: < ò f > 88 F2 0D 66 04 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000204660F6830, 16 bytes long.
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{282} normal block at 0x00000204660F73C0, 16 bytes long.
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{281} normal block at 0x00000204660F6790, 16 bytes long.
Data: < ò f > 10 F2 0D 66 04 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000204660F75F0, 16 bytes long.
Data: <èñ f > E8 F1 0D 66 04 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000204660F0D30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000204660F6880, 16 bytes long.
Data: <Àñ f > C0 F1 0D 66 04 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000204660DF1C0, 320 bytes long.
Data: < h f 0 f > 80 68 0F 66 04 02 00 00 30 0D 0F 66 04 02 00 00
{276} normal block at 0x00000204660F7140, 16 bytes long.
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{275} normal block at 0x00000204660F7690, 16 bytes long.
Data: < y f > 18 79 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000204660F0AF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000204660F74B0, 16 bytes long.
Data: <ðx f > F0 78 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000204660F10F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000204660F69C0, 16 bytes long.
Data: <8x f > 38 78 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000204660F7050, 16 bytes long.
Data: < x f > 10 78 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000204660F7410, 16 bytes long.
Data: <èw f > E8 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000204660F68D0, 16 bytes long.
Data: <Àw f > C0 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000204660F70F0, 16 bytes long.
Data: < w f > 98 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000204660F6F10, 16 bytes long.
Data: <pw f > 70 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000204660F70A0, 16 bytes long.
Data: < ` f > 80 60 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000204660F6080, 40 bytes long.
Data: < p f Œãg > A0 70 0F 66 04 02 00 00 80 8C E3 67 04 02 00 00
{262} normal block at 0x00000204660F67E0, 16 bytes long.
Data: <Pw f > 50 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000204660F7230, 16 bytes long.
Data: <(w f > 28 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000204660F0A90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000204660F6970, 16 bytes long.
Data: < w f > 00 77 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000204660F7700, 992 bytes long.
Data: <pi f f > 70 69 0F 66 04 02 00 00 90 0A 0F 66 04 02 00 00
{94} normal block at 0x00000204660F1630, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000204660ED7D0, 16 bytes long.
Data: < _ f > A0 5F 0F 66 04 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000204660F5FA0, 40 bytes long.
Data: <Ð× f 0 f > D0 D7 0E 66 04 02 00 00 30 16 0F 66 04 02 00 00
{71} normal block at 0x00000204660ED640, 16 bytes long.
Data: < êÁ ÷ > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000204660ED870, 16 bytes long.
Data: <@éÁ ÷ > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000204660EDBE0, 16 bytes long.
Data: <øW¾ ÷ > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000204660EDA50, 16 bytes long.
Data: <ØW¾ ÷ > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000204660EDE60, 16 bytes long.
Data: <P ¾ ÷ > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000204660EDA00, 16 bytes long.
Data: <0 ¾ ÷ > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000204660ED410, 16 bytes long.
Data: <à ¾ ÷ > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000204660ED1E0, 16 bytes long.
Data: < ¾ ÷ > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000204660ED730, 16 bytes long.
Data: <p ¾ ÷ > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000204660ED3C0, 16 bytes long.
Data: < À¼ ÷ > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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