Task 38643207
| Name | shp2_A09_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4270_1 |
| Workunit | 31589635 |
| Created | 7 May 2026, 11:11:42 UTC |
| Sent | 7 May 2026, 11:11:47 UTC |
| Report deadline | 12 May 2026, 11:11:47 UTC |
| Received | 7 May 2026, 11:18:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573558 |
| Run time | 3 min 51 sec |
| CPU time | 2 min 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,851.03 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 710.65 MB |
| Peak swap size | 3.27 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:13:03 (43932): wrapper (7.9.26016): starting
04:13:03 (43932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
04:13:15 (43932): Library/usr/bin/tar.exe exited; CPU time 0.187500
04:13:15 (43932): 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
04:16:24 (43932): C:/Windows/system32/cmd.exe exited; CPU time 166.437500
04:16:24 (43932): app exit status: 0x16
04:16:24 (43932): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 3689053 bytes.
Dumping objects ->
{3835215} normal block at 0x00000253EAD76130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x00000253EAD75FE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x00000253EAD76360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835182} normal block at 0x00000253EAD762F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x00000253EAD75DB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835140} normal block at 0x00000253EC987600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835129} normal block at 0x00000253EADC3720, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835126} normal block at 0x00000253EAD6D590, 8 bytes long.
Data: < ëS > 00 00 15 EB 53 02 00 00
{3834525} normal block at 0x00000253EADC30A0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x00000253EAD6D450, 8 bytes long.
Data: <ð® ìS > F0 AE 9D EC 53 02 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000253EAD620E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000253EAD5CDD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x00000253EAD76A20, 16 bytes long.
Data: <èy×êS > E8 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000253EAD76C50, 16 bytes long.
Data: <Ày×êS > C0 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000253EAD6F070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x00000253EAD76700, 16 bytes long.
Data: < y×êS > 98 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000253EAD76FC0, 16 bytes long.
Data: <py×êS > 70 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000253EAD772E0, 16 bytes long.
Data: <Hy×êS > 48 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000253EAD77060, 16 bytes long.
Data: < y×êS > 20 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000253EAD61250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x00000253EAD76D90, 16 bytes long.
Data: <è ÖêS > E8 11 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000253EAD6F9D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x00000253EAD769D0, 16 bytes long.
Data: <À ÖêS > C0 11 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000253EAD768E0, 16 bytes long.
Data: < ÖêS > 98 11 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000253EAD76F70, 16 bytes long.
Data: <p ÖêS > 70 11 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000253EAD77650, 16 bytes long.
Data: <H ÖêS > 48 11 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000253EAD76CF0, 16 bytes long.
Data: < ÖêS > 20 11 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000253EAD775B0, 16 bytes long.
Data: <ø ÖêS > F8 10 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000253EAD6F670, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x00000253EAD77600, 16 bytes long.
Data: <Ð ÖêS > D0 10 D6 EA 53 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000253EAD610D0, 320 bytes long.
Data: < v×êS pöÖêS > 00 76 D7 EA 53 02 00 00 70 F6 D6 EA 53 02 00 00
{267} normal block at 0x00000253EAD76CA0, 16 bytes long.
Data: < y×êS > 00 79 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000253EAD77470, 16 bytes long.
Data: <Øx×êS > D8 78 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000253EAD6F5B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x00000253EAD771A0, 16 bytes long.
Data: <°x×êS > B0 78 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000253EAD6FB50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x00000253EAD76B60, 16 bytes long.
Data: <øw×êS > F8 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000253EAD774C0, 16 bytes long.
Data: <Ðw×êS > D0 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000253EAD767F0, 16 bytes long.
Data: <¨w×êS > A8 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000253EAD77100, 16 bytes long.
Data: < w×êS > 80 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000253EAD77150, 16 bytes long.
Data: <Xw×êS > 58 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000253EAD77510, 16 bytes long.
Data: <0w×êS > 30 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000253EAD76AC0, 16 bytes long.
Data: < íÕêS > 00 ED D5 EA 53 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000253EAD5ED00, 40 bytes long.
Data: <Àj×êS v ìS > C0 6A D7 EA 53 02 00 00 00 76 98 EC 53 02 00 00
{253} normal block at 0x00000253EAD77560, 16 bytes long.
Data: < w×êS > 10 77 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000253EAD76BB0, 16 bytes long.
Data: <èv×êS > E8 76 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000253EAD6EEF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x00000253EAD767A0, 16 bytes long.
Data: <Àv×êS > C0 76 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000253EAD776C0, 992 bytes long.
Data: < g×êS ðîÖêS > A0 67 D7 EA 53 02 00 00 F0 EE D6 EA 53 02 00 00
{85} normal block at 0x00000253EAD6EF50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x00000253EAD6D220, 16 bytes long.
Data: <P ×êS > 50 07 D7 EA 53 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000253EAD70750, 40 bytes long.
Data: < ÒÖêS PïÖêS > 20 D2 D6 EA 53 02 00 00 50 EF D6 EA 53 02 00 00
{62} normal block at 0x00000253EAD6D360, 16 bytes long.
Data: < ꡨ÷ > 80 EA A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000253EAD6CFF0, 16 bytes long.
Data: <@顨÷ > 40 E9 A1 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000253EAD6CCD0, 16 bytes long.
Data: <øWž¨÷ > F8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000253EAD6D090, 16 bytes long.
Data: <ØWž¨÷ > D8 57 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000253EAD6CF00, 16 bytes long.
Data: <P ž¨÷ > 50 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000253EAD6CEB0, 16 bytes long.
Data: <0 ž¨÷ > 30 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000253EAD6D630, 16 bytes long.
Data: <à ž¨÷ > E0 02 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000253EAD6CDC0, 16 bytes long.
Data: < ž¨÷ > 10 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000253EAD6D9F0, 16 bytes long.
Data: <p ž¨÷ > 70 04 9E A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000253EAD6D9A0, 16 bytes long.
Data: < Àœ¨÷ > 18 C0 9C A8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra