Task 38644191
| Name | shp2_A12_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2171_3 |
| Workunit | 31589656 |
| Created | 8 May 2026, 7:16:58 UTC |
| Sent | 8 May 2026, 7:17:02 UTC |
| Report deadline | 13 May 2026, 7:17:02 UTC |
| Received | 9 May 2026, 12:02:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 596137 |
| Run time | 3 hours 7 min 9 sec |
| CPU time | 3 hours 5 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,672.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 866.09 MB |
| Peak swap size | 4.13 GB |
| Peak disk usage | 3.64 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:56:15 (593752): wrapper (7.9.26016): starting
10:56:15 (593752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
10:56:17 (593752): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:56:17 (593752): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
14:02:01 (593752): C:/Windows/system32/cmd.exe exited; CPU time 11108.531250
14:02:01 (593752): app exit status: 0x16
14:02:01 (593752): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 124259187 bytes.
Dumping objects ->
{3835186} normal block at 0x000001AEFCDB5A60, 48 bytes long.
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{3835175} normal block at 0x000001AEFCDB5C20, 48 bytes long.
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{3835164} normal block at 0x000001AEFCDB5C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835153} normal block at 0x000001AEFCDB5FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x000001AEFB25B210, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835111} normal block at 0x000001AEFCCCB4D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x000001AEFB256640, 8 bytes long.
Data: < !û® > 00 00 21 FB AE 01 00 00
{3833953} normal block at 0x000001AEFB256B90, 8 bytes long.
Data: < LÛü® > A0 4C DB FC AE 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001AEFB261050, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AEFB24AD90, 80 bytes long.
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{290} normal block at 0x000001AEFB25CDA0, 32 bytes long.
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{286} normal block at 0x000001AEFB261FF0, 16 bytes long.
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{285} normal block at 0x000001AEFB25B3D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001AEFB262720, 16 bytes long.
Data: < Ä%û® > 88 C4 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AEFB25D3A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001AEFB2629F0, 16 bytes long.
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{280} normal block at 0x000001AEFB261FA0, 16 bytes long.
Data: <8Ä%û® > 38 C4 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AEFB262D60, 16 bytes long.
Data: < Ä%û® > 10 C4 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AEFB262590, 16 bytes long.
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{277} normal block at 0x000001AEFB262900, 16 bytes long.
Data: <ÀÃ%û® > C0 C3 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AEFB262C20, 16 bytes long.
Data: < Ã%û® > 98 C3 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001AEFB25CAA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001AEFB2624F0, 16 bytes long.
Data: <pÃ%û® > 70 C3 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AEFB25C370, 320 bytes long.
Data: <ð$&û®  Ê%û® > F0 24 26 FB AE 01 00 00 A0 CA 25 FB AE 01 00 00
{272} normal block at 0x000001AEFB2628B0, 16 bytes long.
Data: < 5&û® > A0 35 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AEFB262B30, 16 bytes long.
Data: <x5&û® > 78 35 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AEFB25CA40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001AEFB262EF0, 16 bytes long.
Data: <P5&û® > 50 35 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AEFB25C680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001AEFB262450, 16 bytes long.
Data: < 4&û® > 98 34 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AEFB262D10, 16 bytes long.
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{265} normal block at 0x000001AEFB2623B0, 16 bytes long.
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{264} normal block at 0x000001AEFB262AE0, 16 bytes long.
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{263} normal block at 0x000001AEFB262C70, 16 bytes long.
Data: <ø3&û® > F8 33 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AEFB2620E0, 16 bytes long.
Data: <Ð3&û® > D0 33 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AEFB262090, 16 bytes long.
Data: < %û® > 80 B2 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AEFB25B280, 40 bytes long.
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{258} normal block at 0x000001AEFB2626D0, 16 bytes long.
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{257} normal block at 0x000001AEFB262270, 16 bytes long.
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{256} normal block at 0x000001AEFB25CBC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001AEFB262E50, 16 bytes long.
Data: <`3&û® > 60 33 26 FB AE 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001AEFB263360, 992 bytes long.
Data: <P.&û® ÀË%û® > 50 2E 26 FB AE 01 00 00 C0 CB 25 FB AE 01 00 00
{90} normal block at 0x000001AEFB25D400, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001AEFB257130, 16 bytes long.
Data: <p¶%û® > 70 B6 25 FB AE 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001AEFB25B670, 40 bytes long.
Data: <0q%û® Ô%û® > 30 71 25 FB AE 01 00 00 00 D4 25 FB AE 01 00 00
{67} normal block at 0x000001AEFB256C80, 16 bytes long.
Data: < ê:¯÷ > 80 EA 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001AEFB256C30, 16 bytes long.
Data: <@é:¯÷ > 40 E9 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001AEFB256370, 16 bytes long.
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{64} normal block at 0x000001AEFB256960, 16 bytes long.
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{63} normal block at 0x000001AEFB256910, 16 bytes long.
Data: <P 7¯÷ > 50 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001AEFB2567D0, 16 bytes long.
Data: <0 7¯÷ > 30 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001AEFB256B40, 16 bytes long.
Data: <à 7¯÷ > E0 02 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001AEFB256BE0, 16 bytes long.
Data: < 7¯÷ > 10 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001AEFB256AF0, 16 bytes long.
Data: <p 7¯÷ > 70 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001AEFB256780, 16 bytes long.
Data: < À5¯÷ > 18 C0 35 AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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