Task 38643046
| Name | shp2_A14_A09_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3982_0 |
| Workunit | 31589665 |
| Created | 7 May 2026, 10:39:54 UTC |
| Sent | 7 May 2026, 10:40:01 UTC |
| Report deadline | 12 May 2026, 10:40:01 UTC |
| Received | 7 May 2026, 10:57:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 541853 |
| Run time | 14 min 26 sec |
| CPU time | 12 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,934.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.79 MB |
| Peak swap size | 4.03 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:43:24 (16356): wrapper (7.9.26016): starting
12:43:24 (16356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
run.bat
run.sh
12:43:27 (16356): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:43:27 (16356): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
12:56:26 (16356): C:/Windows/system32/cmd.exe exited; CPU time 756.437500
12:56:26 (16356): app exit status: 0x16
12:56:26 (16356): 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: 18474015 bytes.
Dumping objects ->
{3835485} normal block at 0x000001E60F141510, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835474} normal block at 0x000001E60F1417B0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835463} normal block at 0x000001E60F141740, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835452} normal block at 0x000001E60F1412E0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835441} normal block at 0x000001E60F141430, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835410} normal block at 0x000001E60D7F8B00, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835397} normal block at 0x000001E60D7D4730, 8 bytes long.
Data: < æ > 00 00 15 0F E6 01 00 00
{3833963} normal block at 0x000001E60D7D3F10, 8 bytes long.
Data: <ðº{ æ > F0 BA 7B 0D E6 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E60D7D2A70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E60D7B68C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001E60D7D4230, 16 bytes long.
Data: <¨M} æ > A8 4D 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E60D7D4780, 16 bytes long.
Data: < M} æ > 80 4D 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E60D7CBC80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001E60D7D4190, 16 bytes long.
Data: <XM} æ > 58 4D 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E60D7D45A0, 16 bytes long.
Data: <0M} æ > 30 4D 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E60D7D40A0, 16 bytes long.
Data: < M} æ > 08 4D 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E60D7D3B50, 16 bytes long.
Data: <àL} æ > E0 4C 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E60D7CE6E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001E60D7D4460, 16 bytes long.
Data: <Xh{ æ > 58 68 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E60D7CC0A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001E60D7D39C0, 16 bytes long.
Data: <0h{ æ > 30 68 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E60D7D4050, 16 bytes long.
Data: < h{ æ > 08 68 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E60D7D3BA0, 16 bytes long.
Data: <àg{ æ > E0 67 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E60D7D4410, 16 bytes long.
Data: <¸g{ æ > B8 67 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E60D7D47D0, 16 bytes long.
Data: < g{ æ > 90 67 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E60D7D3880, 16 bytes long.
Data: <hg{ æ > 68 67 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E60D7CC7C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001E60D7D3E20, 16 bytes long.
Data: <@g{ æ > 40 67 7B 0D E6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E60D7B6740, 320 bytes long.
Data: < >} æ ÀÇ| æ > 20 3E 7D 0D E6 01 00 00 C0 C7 7C 0D E6 01 00 00
{277} normal block at 0x000001E60D7D4000, 16 bytes long.
Data: <ÀL} æ > C0 4C 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E60D7D43C0, 16 bytes long.
Data: < L} æ > 98 4C 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E60D7CC340, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001E60D7D3970, 16 bytes long.
Data: <pL} æ > 70 4C 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E60D7CC580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001E60D7D4550, 16 bytes long.
Data: <¸K} æ > B8 4B 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E60D7D3920, 16 bytes long.
Data: < K} æ > 90 4B 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E60D7D3FB0, 16 bytes long.
Data: <hK} æ > 68 4B 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E60D7D3DD0, 16 bytes long.
Data: <@K} æ > 40 4B 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E60D7D4500, 16 bytes long.
Data: < K} æ > 18 4B 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E60D7D46E0, 16 bytes long.
Data: <ðJ} æ > F0 4A 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E60D7D38D0, 16 bytes long.
Data: < â| æ > 10 E2 7C 0D E6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E60D7CE210, 40 bytes long.
Data: <Ð8} æ ‹ æ > D0 38 7D 0D E6 01 00 00 00 8B 7F 0D E6 01 00 00
{263} normal block at 0x000001E60D7D3F60, 16 bytes long.
Data: <ÐJ} æ > D0 4A 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E60D7D45F0, 16 bytes long.
Data: <¨J} æ > A8 4A 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E60D7CC2E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001E60D7D44B0, 16 bytes long.
Data: < J} æ > 80 4A 7D 0D E6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E60D7D4A80, 992 bytes long.
Data: <°D} æ àÂ| æ > B0 44 7D 0D E6 01 00 00 E0 C2 7C 0D E6 01 00 00
{95} normal block at 0x000001E60D7CC4C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001E60D7C7330, 16 bytes long.
Data: <@ä| æ > 40 E4 7C 0D E6 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E60D7CE440, 40 bytes long.
Data: <0s| æ ÀÄ| æ > 30 73 7C 0D E6 01 00 00 C0 C4 7C 0D E6 01 00 00
{72} normal block at 0x000001E60D7C6CF0, 16 bytes long.
Data: < êñÐö > 80 EA F1 D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E60D7C7830, 16 bytes long.
Data: <@éñÐö > 40 E9 F1 D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E60D7C7060, 16 bytes long.
Data: <øWîÐö > F8 57 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E60D7C7880, 16 bytes long.
Data: <ØWîÐö > D8 57 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E60D7C72E0, 16 bytes long.
Data: <P îÐö > 50 04 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E60D7C7380, 16 bytes long.
Data: <0 îÐö > 30 04 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E60D7C6C00, 16 bytes long.
Data: <à îÐö > E0 02 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E60D7C6BB0, 16 bytes long.
Data: < îÐö > 10 04 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E60D7C7B00, 16 bytes long.
Data: <p îÐö > 70 04 EE D0 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E60D7C7420, 16 bytes long.
Data: < ÀìÐö > 18 C0 EC D0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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