Task 38643813
| Name | shp2_A12_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7846_7 |
| Workunit | 31589659 |
| Created | 7 May 2026, 19:52:46 UTC |
| Sent | 7 May 2026, 19:52:55 UTC |
| Report deadline | 12 May 2026, 19:52:55 UTC |
| Received | 7 May 2026, 22:41:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 550864 |
| Run time | 2 hours 45 min 51 sec |
| CPU time | 2 hours 42 min 25 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 | 756.21 MB |
| Peak swap size | 3.80 GB |
| Peak disk usage | 2.82 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>
15:54:11 (9652): wrapper (7.9.26016): starting
15:54:11 (9652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
15:54:24 (9652): Library/usr/bin/tar.exe exited; CPU time 0.093750
15:54:24 (9652): 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
18:39:34 (9652): C:/Windows/system32/cmd.exe exited; CPU time 9744.984375
18:39:34 (9652): app exit status: 0x16
18:39:34 (9652): 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: 147634833 bytes.
Dumping objects ->
{3835191} normal block at 0x0000021C84607600, 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 0x0000021C86177000, 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 0x0000021C86177480, 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 0x0000021C86177660, 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 0x0000021C86177540, 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 0x0000021C84607590, 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 0x0000021C845D8C00, 8 bytes long.
Data: < [„ > 00 00 5B 84 1C 02 00 00
{3833953} normal block at 0x0000021C845D8340, 8 bytes long.
Data: <@êk„ > 40 EA 6B 84 1C 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021C845E1D90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021C845DDB60, 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 0x0000021C845E2FB0, 16 bytes long.
Data: <ØO^„ > D8 4F 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021C845E34B0, 16 bytes long.
Data: <°O^„ > B0 4F 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021C845DE310, 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 0x0000021C845E33C0, 16 bytes long.
Data: < O^„ > 88 4F 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021C845E3460, 16 bytes long.
Data: <`O^„ > 60 4F 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021C845E39B0, 16 bytes long.
Data: <8O^„ > 38 4F 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021C845E31E0, 16 bytes long.
Data: < O^„ > 10 4F 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021C845DD070, 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 0x0000021C845E3140, 16 bytes long.
Data: <øÚ]„ > F8 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021C845DE2B0, 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 0x0000021C845E3690, 16 bytes long.
Data: <ÐÚ]„ > D0 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021C845E3AF0, 16 bytes long.
Data: <¨Ú]„ > A8 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021C845E3C30, 16 bytes long.
Data: < Ú]„ > 80 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021C845E3B40, 16 bytes long.
Data: <XÚ]„ > 58 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021C845E3640, 16 bytes long.
Data: <0Ú]„ > 30 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021C845E3370, 16 bytes long.
Data: < Ú]„ > 08 DA 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021C845DEE50, 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 0x0000021C845E2E70, 16 bytes long.
Data: <àÙ]„ > E0 D9 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021C845DD9E0, 320 bytes long.
Data: <p.^„ Pî]„ > 70 2E 5E 84 1C 02 00 00 50 EE 5D 84 1C 02 00 00
{272} normal block at 0x0000021C845E2E20, 16 bytes long.
Data: <ðN^„ > F0 4E 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021C845E3500, 16 bytes long.
Data: <ÈN^„ > C8 4E 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021C845DEAF0, 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 0x0000021C845E3320, 16 bytes long.
Data: < N^„ > A0 4E 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021C845DECD0, 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 0x0000021C845E3910, 16 bytes long.
Data: <èM^„ > E8 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021C845E3A00, 16 bytes long.
Data: <ÀM^„ > C0 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021C845E2F60, 16 bytes long.
Data: < M^„ > 98 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021C845E3550, 16 bytes long.
Data: <pM^„ > 70 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021C845E32D0, 16 bytes long.
Data: <HM^„ > 48 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021C845E3820, 16 bytes long.
Data: < M^„ > 20 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021C845E2D30, 16 bytes long.
Data: <ðÌ]„ > F0 CC 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021C845DCCF0, 40 bytes long.
Data: <0-^„ u`„ > 30 2D 5E 84 1C 02 00 00 90 75 60 84 1C 02 00 00
{258} normal block at 0x0000021C845E37D0, 16 bytes long.
Data: < M^„ > 00 4D 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021C845E2F10, 16 bytes long.
Data: <ØL^„ > D8 4C 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000021C845DE5B0, 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 0x0000021C845E35F0, 16 bytes long.
Data: <°L^„ > B0 4C 5E 84 1C 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000021C845E4CB0, 992 bytes long.
Data: <ð5^„ °å]„ > F0 35 5E 84 1C 02 00 00 B0 E5 5D 84 1C 02 00 00
{90} normal block at 0x0000021C845DE730, 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 0x0000021C845D8B60, 16 bytes long.
Data: < Ò]„ > A0 D2 5D 84 1C 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000021C845DD2A0, 40 bytes long.
Data: <`‹]„ 0ç]„ > 60 8B 5D 84 1C 02 00 00 30 E7 5D 84 1C 02 00 00
{67} normal block at 0x0000021C845D8A20, 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 0x0000021C845D87A0, 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 0x0000021C845D7FD0, 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 0x0000021C845D85C0, 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 0x0000021C845D8BB0, 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 0x0000021C845D7F80, 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 0x0000021C845D82F0, 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 0x0000021C845D8250, 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 0x0000021C845D8D40, 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 0x0000021C845D8CA0, 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