Task 38643183
| Name | shp2_A08_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6485_1 |
| Workunit | 31589626 |
| Created | 7 May 2026, 11:01:52 UTC |
| Sent | 7 May 2026, 11:01:58 UTC |
| Report deadline | 12 May 2026, 11:01:58 UTC |
| Received | 7 May 2026, 11:08:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550864 |
| Run time | 3 min 53 sec |
| CPU time | 3 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,033.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.91 MB |
| Peak swap size | 3.80 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:03:27 (8220): wrapper (7.9.26016): starting
07:03:28 (8220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
07:03:37 (8220): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:03:37 (8220): 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 'P:\BOINC\data\slots\5\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 'P:\BOINC\data\slots\5\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 "P:\BOINC\data\slots\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "P:\BOINC\data\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "P:\BOINC\data\slots\5\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
07:06:51 (8220): C:/Windows/system32/cmd.exe exited; CPU time 184.343750
07:06:51 (8220): app exit status: 0x16
07:06:51 (8220): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 2627905 bytes.
Dumping objects ->
{3835191} normal block at 0x0000022083BC6E50, 48 bytes long.
Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61
{3835180} normal block at 0x0000022085836EA0, 32 bytes long.
Data: <HOME=P:\BOINC\da> 48 4F 4D 45 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61
{3835169} normal block at 0x0000022085836E40, 32 bytes long.
Data: <TMP=P:\BOINC\dat> 54 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835158} normal block at 0x00000220858367E0, 32 bytes long.
Data: <TEMP=P:\BOINC\da> 54 45 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61
{3835147} normal block at 0x0000022085836D80, 32 bytes long.
Data: <TMPDIR=P:\BOINC\> 54 4D 50 44 49 52 3D 50 3A 5C 42 4F 49 4E 43 5C
{3835116} normal block at 0x0000022083BC7320, 48 bytes long.
Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x0000022083B97A70, 8 bytes long.
Data: < ¶ƒ > 00 00 B6 83 20 02 00 00
{3833953} normal block at 0x0000022083B98290, 8 bytes long.
Data: <P$o… > 50 24 6F 85 20 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022083BA11F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022083BA2270, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000022083BA2B90, 16 bytes long.
Data: < Lºƒ > 18 4C BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022083BA2B40, 16 bytes long.
Data: <ðKºƒ > F0 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022083B9DBF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000022083BA2AF0, 16 bytes long.
Data: <ÈKºƒ > C8 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022083BA2AA0, 16 bytes long.
Data: < Kºƒ > A0 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022083BA2A50, 16 bytes long.
Data: <xKºƒ > 78 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022083BA24B0, 16 bytes long.
Data: <PKºƒ > 50 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022083B9C9A0, 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 0x0000022083BA2460, 16 bytes long.
Data: < "ºƒ > 08 22 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022083B9E310, 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 0x0000022083BA2410, 16 bytes long.
Data: <à!ºƒ > E0 21 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022083BA23C0, 16 bytes long.
Data: <¸!ºƒ > B8 21 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022083BA32C0, 16 bytes long.
Data: < !ºƒ > 90 21 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022083BA2A00, 16 bytes long.
Data: <h!ºƒ > 68 21 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022083BA3220, 16 bytes long.
Data: <@!ºƒ > 40 21 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022083BA2870, 16 bytes long.
Data: < !ºƒ > 18 21 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022083B9E190, 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 0x0000022083BA2820, 16 bytes long.
Data: <𠺃 > F0 20 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022083BA20F0, 320 bytes long.
Data: < (ºƒ ṃ > 20 28 BA 83 20 02 00 00 90 E1 B9 83 20 02 00 00
{272} normal block at 0x0000022083BA2500, 16 bytes long.
Data: <0Kºƒ > 30 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022083BA3090, 16 bytes long.
Data: < Kºƒ > 08 4B BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022083B9DA70, 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 0x0000022083BA3180, 16 bytes long.
Data: <àJºƒ > E0 4A BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022083B9D830, 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 0x0000022083BA2DC0, 16 bytes long.
Data: <(Jºƒ > 28 4A BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022083BA30E0, 16 bytes long.
Data: < Jºƒ > 00 4A BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022083BA29B0, 16 bytes long.
Data: <ØIºƒ > D8 49 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022083BA2E10, 16 bytes long.
Data: <°Iºƒ > B0 49 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022083BA2780, 16 bytes long.
Data: < Iºƒ > 88 49 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022083BA2730, 16 bytes long.
Data: <`Iºƒ > 60 49 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022083BA2FA0, 16 bytes long.
Data: < ùƒ > 80 C3 B9 83 20 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022083B9C380, 40 bytes long.
Data: < /ºƒ s¼ƒ > A0 2F BA 83 20 02 00 00 20 73 BC 83 20 02 00 00
{258} normal block at 0x0000022083BA2FF0, 16 bytes long.
Data: <@Iºƒ > 40 49 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022083BA2910, 16 bytes long.
Data: < Iºƒ > 18 49 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022083B9E5B0, 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 0x0000022083BA25F0, 16 bytes long.
Data: <ðHºƒ > F0 48 BA 83 20 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022083BA48F0, 992 bytes long.
Data: <ð%ºƒ °å¹ƒ > F0 25 BA 83 20 02 00 00 B0 E5 B9 83 20 02 00 00
{90} normal block at 0x0000022083B9E0D0, 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 0x0000022083B97F70, 16 bytes long.
Data: < ƹƒ > 20 C6 B9 83 20 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000022083B9C620, 40 bytes long.
Data: <p ¹ƒ Ðใ > 70 7F B9 83 20 02 00 00 D0 E0 B9 83 20 02 00 00
{67} normal block at 0x0000022083B977F0, 16 bytes long.
Data: < ê.0÷ > 80 EA 2E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022083B97570, 16 bytes long.
Data: <@é.0÷ > 40 E9 2E 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022083B97F20, 16 bytes long.
Data: <øW+0÷ > F8 57 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022083B973E0, 16 bytes long.
Data: <ØW+0÷ > D8 57 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022083B97D90, 16 bytes long.
Data: <P +0÷ > 50 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022083B97FC0, 16 bytes long.
Data: <0 +0÷ > 30 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022083B979D0, 16 bytes long.
Data: <à +0÷ > E0 02 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022083B97430, 16 bytes long.
Data: < +0÷ > 10 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022083B97CA0, 16 bytes long.
Data: <p +0÷ > 70 04 2B 30 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022083B97980, 16 bytes long.
Data: < À)0÷ > 18 C0 29 30 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra