Task 38645054
| Name | shp2_A26_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3213_7 |
| Workunit | 31589762 |
| Created | 12 May 2026, 3:05:14 UTC |
| Sent | 12 May 2026, 3:05:23 UTC |
| Report deadline | 17 May 2026, 3:05:23 UTC |
| Received | 12 May 2026, 4:00:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628466 |
| Run time | 29 min 51 sec |
| CPU time | 22 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 49,327.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.77 MB |
| Peak swap size | 7.14 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:31:34 (3388): wrapper (7.9.26016): starting
20:31:34 (3388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
20:31:40 (3388): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:31:40 (3388): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
21:00:23 (3388): C:/Windows/system32/cmd.exe exited; CPU time 1352.937500
21:00:23 (3388): app exit status: 0x16
21:00:23 (3388): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 20481535 bytes.
Dumping objects ->
{3835635} normal block at 0x000001D573ADF240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835624} normal block at 0x000001D571D757B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835613} normal block at 0x000001D571D75740, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835602} normal block at 0x000001D571D755F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835591} normal block at 0x000001D571D75CF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835560} normal block at 0x000001D573B28330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000001D573B410D0, 102 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) : {3835546} normal block at 0x000001D571D6CCA0, 8 bytes long.
Data: < *rÕ > 00 00 2A 72 D5 01 00 00
{3834720} normal block at 0x000001D573B41020, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001D571D6C250, 8 bytes long.
Data: <ÐN×qÕ > D0 4E D7 71 D5 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D571D77EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D571D67DF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001D571D76300, 16 bytes long.
Data: <èp×qÕ > E8 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D571D75FE0, 16 bytes long.
Data: <Àp×qÕ > C0 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D571D723D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001D571D764E0, 16 bytes long.
Data: < p×qÕ > 98 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D571D76BC0, 16 bytes long.
Data: <pp×qÕ > 70 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D571D76B20, 16 bytes long.
Data: <Hp×qÕ > 48 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D571D76260, 16 bytes long.
Data: < p×qÕ > 20 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D571D75C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001D571D75F40, 16 bytes long.
Data: < ®ÖqÕ > 88 AE D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D571D71E30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001D571D76D00, 16 bytes long.
Data: <`®ÖqÕ > 60 AE D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D571D75EF0, 16 bytes long.
Data: <8®ÖqÕ > 38 AE D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D571D760D0, 16 bytes long.
Data: < ®ÖqÕ > 10 AE D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D571D76CB0, 16 bytes long.
Data: <è­ÖqÕ > E8 AD D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D571D765D0, 16 bytes long.
Data: <À­ÖqÕ > C0 AD D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D571D768A0, 16 bytes long.
Data: < ­ÖqÕ > 98 AD D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D571D71830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001D571D76670, 16 bytes long.
Data: <p­ÖqÕ > 70 AD D6 71 D5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D571D6AD70, 320 bytes long.
Data: <pf×qÕ 0 ×qÕ > 70 66 D7 71 D5 01 00 00 30 18 D7 71 D5 01 00 00
{275} normal block at 0x000001D571D76A80, 16 bytes long.
Data: < p×qÕ > 00 70 D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D571D762B0, 16 bytes long.
Data: <Øo×qÕ > D8 6F D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D571D72190, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001D571D76A30, 16 bytes long.
Data: <°o×qÕ > B0 6F D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D571D71950, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001D571D76AD0, 16 bytes long.
Data: <øn×qÕ > F8 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D571D76620, 16 bytes long.
Data: <Ðn×qÕ > D0 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D571D761C0, 16 bytes long.
Data: <¨n×qÕ > A8 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D571D75F90, 16 bytes long.
Data: < n×qÕ > 80 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D571D76440, 16 bytes long.
Data: <Xn×qÕ > 58 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D571D76080, 16 bytes long.
Data: <0n×qÕ > 30 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D571D763A0, 16 bytes long.
Data: <PZ×qÕ > 50 5A D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D571D75A50, 40 bytes long.
Data: < c×qÕ 0ƒ²sÕ > A0 63 D7 71 D5 01 00 00 30 83 B2 73 D5 01 00 00
{261} normal block at 0x000001D571D76940, 16 bytes long.
Data: < n×qÕ > 10 6E D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D571D769E0, 16 bytes long.
Data: <èm×qÕ > E8 6D D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D571D71F50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001D571D75EA0, 16 bytes long.
Data: <Àm×qÕ > C0 6D D7 71 D5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D571D76DC0, 992 bytes long.
Data: < ^×qÕ P ×qÕ > A0 5E D7 71 D5 01 00 00 50 1F D7 71 D5 01 00 00
{93} normal block at 0x000001D571D71A10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001D571D6CAC0, 16 bytes long.
Data: < àÕqÕ > 10 E0 D5 71 D5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D571D5E010, 40 bytes long.
Data: <ÀÊÖqÕ ×qÕ > C0 CA D6 71 D5 01 00 00 10 1A D7 71 D5 01 00 00
{70} normal block at 0x000001D571D6C930, 16 bytes long.
Data: < êùtö > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D571D6CDE0, 16 bytes long.
Data: <@éùtö > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D571D6C8E0, 16 bytes long.
Data: <øWötö > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D571D6C7F0, 16 bytes long.
Data: <ØWötö > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D571D6C520, 16 bytes long.
Data: <P ötö > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D571D6C610, 16 bytes long.
Data: <0 ötö > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D571D6C890, 16 bytes long.
Data: <à ötö > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D571D6C070, 16 bytes long.
Data: < ötö > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D571D6CF20, 16 bytes long.
Data: <p ötö > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D571D6C5C0, 16 bytes long.
Data: < Àôtö > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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