Task 38620777
| Name | hif2a_2_A34_A04_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND4098_0 |
| Workunit | 31571888 |
| Created | 19 Apr 2026, 12:12:46 UTC |
| Sent | 19 Apr 2026, 12:12:49 UTC |
| Report deadline | 24 Apr 2026, 12:12:49 UTC |
| Received | 19 Apr 2026, 13:11:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639302 |
| Run time | 56 min 13 sec |
| CPU time | 50 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,739.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 482.92 MB |
| Peak swap size | 6.49 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
14:13:57 (17100): wrapper (7.9.26016): starting
14:13:57 (17100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
14:13:58 (17100): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:13:58 (17100): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
15:09:08 (17100): C:/Windows/system32/cmd.exe exited; CPU time 3055.156250
15:09:08 (17100): app exit status: 0x16
15:09:08 (17100): 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: 47406703 bytes.
Dumping objects ->
{3835276} normal block at 0x000001CA54821020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835265} normal block at 0x000001CA54820FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835254} normal block at 0x000001CA54820AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835243} normal block at 0x000001CA54821330, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x000001CA548212C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835201} normal block at 0x000001CA549138D0, 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) : {3835188} normal block at 0x000001CA52DF81A0, 8 bytes long.
Data: < ÙRÊ > 00 00 D9 52 CA 01 00 00
{3833947} normal block at 0x000001CA52DF77F0, 8 bytes long.
Data: <`)šTÊ > 60 29 9A 54 CA 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CA52E022D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CA52DEB540, 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 0x000001CA52E03B30, 16 bytes long.
Data: <øEàRÊ > F8 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CA52E03A40, 16 bytes long.
Data: <ÐEàRÊ > D0 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CA52DFE160, 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 0x000001CA52E03BD0, 16 bytes long.
Data: <¨EàRÊ > A8 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CA52E036D0, 16 bytes long.
Data: < EàRÊ > 80 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CA52E03D10, 16 bytes long.
Data: <XEàRÊ > 58 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CA52E03C20, 16 bytes long.
Data: <0EàRÊ > 30 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CA52DFC140, 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 0x000001CA52E03950, 16 bytes long.
Data: <¨1àRÊ > A8 31 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CA52DFDAA0, 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 0x000001CA52E03680, 16 bytes long.
Data: < 1àRÊ > 80 31 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CA52E03450, 16 bytes long.
Data: <X1àRÊ > 58 31 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CA52E03860, 16 bytes long.
Data: <01àRÊ > 30 31 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CA52E03400, 16 bytes long.
Data: < 1àRÊ > 08 31 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CA52E041C0, 16 bytes long.
Data: <à0àRÊ > E0 30 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CA52E033B0, 16 bytes long.
Data: <¸0àRÊ > B8 30 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CA52DFE4C0, 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 0x000001CA52E03810, 16 bytes long.
Data: < 0àRÊ > 90 30 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CA52E03090, 320 bytes long.
Data: < 8àRÊ ÀäßRÊ > 10 38 E0 52 CA 01 00 00 C0 E4 DF 52 CA 01 00 00
{269} normal block at 0x000001CA52E038B0, 16 bytes long.
Data: < EàRÊ > 10 45 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CA52E03B80, 16 bytes long.
Data: <èDàRÊ > E8 44 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CA52DFD620, 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 0x000001CA52E03AE0, 16 bytes long.
Data: <ÀDàRÊ > C0 44 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CA52DFDEC0, 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 0x000001CA52E03CC0, 16 bytes long.
Data: < DàRÊ > 08 44 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CA52E04030, 16 bytes long.
Data: <àCàRÊ > E0 43 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CA52E03FE0, 16 bytes long.
Data: <¸CàRÊ > B8 43 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CA52E035E0, 16 bytes long.
Data: < CàRÊ > 90 43 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CA52E03630, 16 bytes long.
Data: <hCàRÊ > 68 43 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CA52E034F0, 16 bytes long.
Data: <@CàRÊ > 40 43 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001CA52E034A0, 16 bytes long.
Data: <ÐÀßRÊ > D0 C0 DF 52 CA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CA52DFC0D0, 40 bytes long.
Data: < 4àRÊ Ð8‘TÊ > A0 34 E0 52 CA 01 00 00 D0 38 91 54 CA 01 00 00
{255} normal block at 0x000001CA52E03770, 16 bytes long.
Data: < CàRÊ > 20 43 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001CA52E03900, 16 bytes long.
Data: <øBàRÊ > F8 42 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001CA52DFE280, 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 0x000001CA52E03360, 16 bytes long.
Data: <ÐBàRÊ > D0 42 E0 52 CA 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001CA52E042D0, 992 bytes long.
Data: <`3àRÊ âßRÊ > 60 33 E0 52 CA 01 00 00 80 E2 DF 52 CA 01 00 00
{87} normal block at 0x000001CA52DFE460, 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 0x000001CA52DF7E30, 16 bytes long.
Data: <pÃßRÊ > 70 C3 DF 52 CA 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001CA52DFC370, 40 bytes long.
Data: <0~ßRÊ `äßRÊ > 30 7E DF 52 CA 01 00 00 60 E4 DF 52 CA 01 00 00
{64} normal block at 0x000001CA52DF7390, 16 bytes long.
Data: < êO ÷ > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CA52DF7C00, 16 bytes long.
Data: <@éO ÷ > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CA52DF8060, 16 bytes long.
Data: <øWL ÷ > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CA52DF7FC0, 16 bytes long.
Data: <ØWL ÷ > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CA52DF77A0, 16 bytes long.
Data: <P L ÷ > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001CA52DF72F0, 16 bytes long.
Data: <0 L ÷ > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001CA52DF7750, 16 bytes long.
Data: <à L ÷ > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001CA52DF7520, 16 bytes long.
Data: < L ÷ > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001CA52DF7A20, 16 bytes long.
Data: <p L ÷ > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001CA52DF8010, 16 bytes long.
Data: < ÀJ ÷ > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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