Task 38643447
| Name | shp2_A04_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5346_1 |
| Workunit | 31589606 |
| Created | 7 May 2026, 14:16:06 UTC |
| Sent | 7 May 2026, 14:16:06 UTC |
| Report deadline | 12 May 2026, 14:16:06 UTC |
| Received | 7 May 2026, 15:28:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 608932 |
| Run time | 1 hours 10 min 52 sec |
| CPU time | 1 hours 10 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,157.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.01 GB |
| Peak swap size | 7.18 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
14:17:04 (23680): wrapper (7.9.26016): starting
14:17:04 (23680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
14:17:05 (23680): Library/usr/bin/tar.exe exited; CPU time 0.046875
14:17:05 (23680): 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
15:27:07 (23680): C:/Windows/system32/cmd.exe exited; CPU time 4252.796875
15:27:07 (23680): app exit status: 0x16
15:27:07 (23680): 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: 80558873 bytes.
Dumping objects ->
{3835257} normal block at 0x000001D1172211E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001D1172214F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001D1172216B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x000001D117220A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000001D117221090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x000001D117312DB0, 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) : {3835169} normal block at 0x000001D1158374A0, 8 bytes long.
Data: < Ñ > 00 00 7F 15 D1 01 00 00
{3833957} normal block at 0x000001D115837220, 8 bytes long.
Data: <Ð%7 Ñ > D0 25 37 17 D1 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D115840B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D11582B4C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001D115842730, 16 bytes long.
Data: <èB„ Ñ > E8 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D1158426E0, 16 bytes long.
Data: <ÀB„ Ñ > C0 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D11583BF50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001D115841BF0, 16 bytes long.
Data: < B„ Ñ > 98 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D115842AF0, 16 bytes long.
Data: <pB„ Ñ > 70 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D115842690, 16 bytes long.
Data: <HB„ Ñ > 48 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D115841CE0, 16 bytes long.
Data: < B„ Ñ > 20 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D11583D5E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001D115842640, 16 bytes long.
Data: < a‚ Ñ > 88 61 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D11583C670, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001D1158422D0, 16 bytes long.
Data: <`a‚ Ñ > 60 61 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D115842460, 16 bytes long.
Data: <8a‚ Ñ > 38 61 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D115842AA0, 16 bytes long.
Data: < a‚ Ñ > 10 61 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D1158425A0, 16 bytes long.
Data: <è`‚ Ñ > E8 60 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D115842820, 16 bytes long.
Data: <À`‚ Ñ > C0 60 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D115841DD0, 16 bytes long.
Data: < `‚ Ñ > 98 60 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D11583BB90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001D115842320, 16 bytes long.
Data: <p`‚ Ñ > 70 60 82 15 D1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D115826070, 320 bytes long.
Data: < #„ Ñ »ƒ Ñ > 20 23 84 15 D1 01 00 00 90 BB 83 15 D1 01 00 00
{274} normal block at 0x000001D115842A50, 16 bytes long.
Data: < B„ Ñ > 00 42 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D115841F60, 16 bytes long.
Data: <ØA„ Ñ > D8 41 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D11583BD10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001D115842780, 16 bytes long.
Data: <°A„ Ñ > B0 41 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D11583C2B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001D115842960, 16 bytes long.
Data: <ø@„ Ñ > F8 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D1158429B0, 16 bytes long.
Data: <Ð@„ Ñ > D0 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D1158425F0, 16 bytes long.
Data: <¨@„ Ñ > A8 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D115842A00, 16 bytes long.
Data: < @„ Ñ > 80 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D115842B40, 16 bytes long.
Data: <X@„ Ñ > 58 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D115842550, 16 bytes long.
Data: <0@„ Ñ > 30 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D1158424B0, 16 bytes long.
Data: <0׃ Ñ > 30 D7 83 15 D1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D11583D730, 40 bytes long.
Data: <°$„ Ñ °-1 Ñ > B0 24 84 15 D1 01 00 00 B0 2D 31 17 D1 01 00 00
{260} normal block at 0x000001D1158421E0, 16 bytes long.
Data: < @„ Ñ > 10 40 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D115842280, 16 bytes long.
Data: <è?„ Ñ > E8 3F 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D11583C3D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001D115841FB0, 16 bytes long.
Data: <À?„ Ñ > C0 3F 84 15 D1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D115843FC0, 992 bytes long.
Data: <° „ Ñ ÐÃ Ñ > B0 1F 84 15 D1 01 00 00 D0 C3 83 15 D1 01 00 00
{92} normal block at 0x000001D11583BA70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001D1158370E0, 16 bytes long.
Data: <ÐÙƒ Ñ > D0 D9 83 15 D1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D11583D9D0, 40 bytes long.
Data: <àpƒ Ñ pºƒ Ñ > E0 70 83 15 D1 01 00 00 70 BA 83 15 D1 01 00 00
{69} normal block at 0x000001D115837450, 16 bytes long.
Data: < êçV÷ > 80 EA E7 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D115837900, 16 bytes long.
Data: <@éçV÷ > 40 E9 E7 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D115836F00, 16 bytes long.
Data: <øWäV÷ > F8 57 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D1158373B0, 16 bytes long.
Data: <ØWäV÷ > D8 57 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D115837590, 16 bytes long.
Data: <P äV÷ > 50 04 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D1158379F0, 16 bytes long.
Data: <0 äV÷ > 30 04 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D115836EB0, 16 bytes long.
Data: <à äV÷ > E0 02 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D115836E60, 16 bytes long.
Data: < äV÷ > 10 04 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D115836E10, 16 bytes long.
Data: <p äV÷ > 70 04 E4 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D115837360, 16 bytes long.
Data: < ÀâV÷ > 18 C0 E2 56 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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