Task 38644235
| Name | shp2_A22_A13_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5051_5 |
| Workunit | 31589746 |
| Created | 8 May 2026, 8:53:42 UTC |
| Sent | 8 May 2026, 8:53:44 UTC |
| Report deadline | 13 May 2026, 8:53:44 UTC |
| Received | 9 May 2026, 9:01:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 485535 |
| Run time | 1 hours 33 min 45 sec |
| CPU time | 1 hours 28 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,201.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 708.15 MB |
| Peak swap size | 2.49 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie moze uruchomic (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:28:14 (8284): wrapper (7.9.26016): starting
09:28:14 (8284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
09:28:21 (8284): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:28:21 (8284): 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
11:00:21 (8284): C:/Windows/system32/cmd.exe exited; CPU time 5290.640625
11:00:21 (8284): app exit status: 0x16
11:00:21 (8284): 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: 70355361 bytes.
Dumping objects ->
{3835180} normal block at 0x00000213A06C1B50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x00000213A06C14C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x00000213A06C1A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835147} normal block at 0x00000213A06C1220, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x00000213A06C1450, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835105} normal block at 0x00000213A083C100, 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) : {3835092} normal block at 0x000002139EC76270, 8 bytes long.
Data: < Åž > 00 00 C5 9E 13 02 00 00
{3833947} normal block at 0x000002139EC75690, 8 bytes long.
Data: < a|  > 10 61 7C A0 13 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002139EC80AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002139EC81A20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000002139EC81D00, 16 bytes long.
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{288} normal block at 0x000002139EC82430, 16 bytes long.
Data: < /Èž > 90 2F C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002139EC7BF20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000002139EC82390, 16 bytes long.
Data: <h/Èž > 68 2F C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002139EC826B0, 16 bytes long.
Data: <@/Èž > 40 2F C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002139EC82660, 16 bytes long.
Data: < /Èž > 18 2F C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002139EC824D0, 16 bytes long.
Data: <ð.Èž > F0 2E C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002139EC7A540, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002139EC82930, 16 bytes long.
Data: <¸ Èž > B8 19 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002139EC7BEC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002139EC82340, 16 bytes long.
Data: < Èž > 90 19 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002139EC829D0, 16 bytes long.
Data: <h Èž > 68 19 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002139EC821B0, 16 bytes long.
Data: <@ Èž > 40 19 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002139EC81C10, 16 bytes long.
Data: < Èž > 18 19 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002139EC82700, 16 bytes long.
Data: <ð Èž > F0 18 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002139EC81C60, 16 bytes long.
Data: <È Èž > C8 18 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002139EC7B920, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002139EC827A0, 16 bytes long.
Data: <  Èž > A0 18 C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002139EC818A0, 320 bytes long.
Data: < 'Èž ¹Çž > A0 27 C8 9E 13 02 00 00 20 B9 C7 9E 13 02 00 00
{269} normal block at 0x000002139EC82110, 16 bytes long.
Data: <Ð.Èž > D0 2E C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002139EC82160, 16 bytes long.
Data: <¨.Èž > A8 2E C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002139EC7C160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002139EC827F0, 16 bytes long.
Data: < .Èž > 80 2E C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002139EC7B560, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002139EC81E90, 16 bytes long.
Data: <È-Èž > C8 2D C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002139EC82070, 16 bytes long.
Data: < -Èž > A0 2D C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002139EC822F0, 16 bytes long.
Data: <x-Èž > 78 2D C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002139EC82020, 16 bytes long.
Data: <P-Èž > 50 2D C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002139EC82980, 16 bytes long.
Data: <(-Èž > 28 2D C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002139EC81B70, 16 bytes long.
Data: < -Èž > 00 2D C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002139EC81F80, 16 bytes long.
Data: < £Çž > 10 A3 C7 9E 13 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002139EC7A310, 40 bytes long.
Data: < Èž Á   > 80 1F C8 9E 13 02 00 00 00 C1 83 A0 13 02 00 00
{255} normal block at 0x000002139EC82520, 16 bytes long.
Data: <à,Èž > E0 2C C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002139EC82750, 16 bytes long.
Data: <¸,Èž > B8 2C C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002139EC7B8C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002139EC82A20, 16 bytes long.
Data: < ,Èž > 90 2C C8 9E 13 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002139EC82C90, 992 bytes long.
Data: < *Èž À¸Çž > 20 2A C8 9E 13 02 00 00 C0 B8 C7 9E 13 02 00 00
{87} normal block at 0x000002139EC7C220, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002139EC75E60, 16 bytes long.
Data: <°¥Çž > B0 A5 C7 9E 13 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002139EC7A5B0, 40 bytes long.
Data: <`^Çž ÂÇž > 60 5E C7 9E 13 02 00 00 20 C2 C7 9E 13 02 00 00
{64} normal block at 0x000002139EC75BE0, 16 bytes long.
Data: < ê’Ó÷ > 80 EA 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002139EC75640, 16 bytes long.
Data: <@é’Ó÷ > 40 E9 92 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002139EC75460, 16 bytes long.
Data: <øWÓ÷ > F8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002139EC76220, 16 bytes long.
Data: <ØWÓ÷ > D8 57 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002139EC75B40, 16 bytes long.
Data: <P Ó÷ > 50 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002139EC761D0, 16 bytes long.
Data: <0 Ó÷ > 30 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002139EC76180, 16 bytes long.
Data: <à Ó÷ > E0 02 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002139EC75500, 16 bytes long.
Data: < Ó÷ > 10 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002139EC76090, 16 bytes long.
Data: <p Ó÷ > 70 04 8F D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002139EC75A00, 16 bytes long.
Data: < ÀÓ÷ > 18 C0 8D D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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