Task 38643007
| Name | shp2_A08_A02_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6270_0 |
| Workunit | 31589628 |
| Created | 7 May 2026, 10:36:04 UTC |
| Sent | 7 May 2026, 10:36:11 UTC |
| Report deadline | 12 May 2026, 10:36:11 UTC |
| Received | 7 May 2026, 11:17:10 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 573760 |
| Run time | 15 min 19 sec |
| CPU time | 13 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,493.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.16 MB |
| Peak swap size | 3.80 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:01:59 (23316): wrapper (7.9.26016): starting
14:01:59 (23316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
14:02:02 (23316): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:02:02 (23316): 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:\BoincData\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 'D:\BoincData\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 "D:\BoincData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BoincData\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
14:15:39 (23316): C:/Windows/system32/cmd.exe exited; CPU time 799.437500
14:15:39 (23316): app exit status: 0x16
14:15:39 (23316): called boinc_finish(195)
0 bytes in 0 Free Blocks.
458 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: 11511665 bytes.
Dumping objects ->
{3835448} normal block at 0x000001679D1B0140, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835437} normal block at 0x000001679EE43310, 32 bytes long.
Data: <HOME=D:\BoincDat> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835426} normal block at 0x000001679EE434F0, 32 bytes long.
Data: <TMP=D:\BoincData> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74 61
{3835415} normal block at 0x000001679EE43CD0, 32 bytes long.
Data: <TEMP=D:\BoincDat> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835404} normal block at 0x000001679EE42AD0, 32 bytes long.
Data: <TMPDIR=D:\BoincD> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 44
{3835373} normal block at 0x000001679D1B03E0, 48 bytes long.
Data: <PATH=D:\BoincDat> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 44 61 74
{3835362} normal block at 0x000001679D1D88A0, 141 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) : {3835359} normal block at 0x000001679D1A76A0, 8 bytes long.
Data: < g > 00 00 16 9D 67 01 00 00
{3834638} normal block at 0x000001679D1D8490, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x000001679D1A71A0, 8 bytes long.
Data: <`‚äžg > 60 82 E4 9E 67 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001679D1B09D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001679D19B190, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001679D1B2050, 16 bytes long.
Data: < @ g > 18 40 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001679D1B19C0, 16 bytes long.
Data: <ð? g > F0 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001679D1AB9C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001679D1B2000, 16 bytes long.
Data: <È? g > C8 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001679D1B1EC0, 16 bytes long.
Data: < ? g > A0 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001679D1B25A0, 16 bytes long.
Data: <x? g > 78 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001679D1B2550, 16 bytes long.
Data: <P? g > 50 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001679D1B0220, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001679D1B1970, 16 bytes long.
Data: <ø½ g > F8 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001679D1ABCC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001679D1B1DD0, 16 bytes long.
Data: <н g > D0 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001679D1B1D30, 16 bytes long.
Data: <¨½ g > A8 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001679D1B2460, 16 bytes long.
Data: < ½ g > 80 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001679D1B1CE0, 16 bytes long.
Data: <X½ g > 58 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001679D1B2870, 16 bytes long.
Data: <0½ g > 30 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001679D1B2820, 16 bytes long.
Data: < ½ g > 08 BD 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001679D1AC020, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001679D1B2190, 16 bytes long.
Data: <༠g > E0 BC 19 9D 67 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001679D19BCE0, 320 bytes long.
Data: < ! g À g > 90 21 1B 9D 67 01 00 00 20 C0 1A 9D 67 01 00 00
{270} normal block at 0x000001679D1B1BF0, 16 bytes long.
Data: <0? g > 30 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001679D1B2780, 16 bytes long.
Data: < ? g > 08 3F 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001679D1AC500, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001679D1B2230, 16 bytes long.
Data: <à> g > E0 3E 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001679D1ABD20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001679D1B2410, 16 bytes long.
Data: <(> g > 28 3E 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001679D1B24B0, 16 bytes long.
Data: < > g > 00 3E 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001679D1B1BA0, 16 bytes long.
Data: <Ø= g > D8 3D 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001679D1B1FB0, 16 bytes long.
Data: <°= g > B0 3D 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001679D1B2370, 16 bytes long.
Data: < = g > 88 3D 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001679D1B2640, 16 bytes long.
Data: <`= g > 60 3D 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001679D1B1B00, 16 bytes long.
Data: <0 g > 30 05 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001679D1B0530, 40 bytes long.
Data: < g à g > 00 1B 1B 9D 67 01 00 00 E0 03 1B 9D 67 01 00 00
{256} normal block at 0x000001679D1B2320, 16 bytes long.
Data: <@= g > 40 3D 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001679D1B1D80, 16 bytes long.
Data: < = g > 18 3D 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001679D1ABFC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001679D1B1C40, 16 bytes long.
Data: <ð< g > F0 3C 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001679D1B3CF0, 992 bytes long.
Data: <@ g À¿ g > 40 1C 1B 9D 67 01 00 00 C0 BF 1A 9D 67 01 00 00
{88} normal block at 0x000001679D1ABD80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001679D1A6980, 16 bytes long.
Data: <p g > 70 03 1B 9D 67 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001679D1B0370, 40 bytes long.
Data: < i g ½ g > 80 69 1A 9D 67 01 00 00 80 BD 1A 9D 67 01 00 00
{65} normal block at 0x000001679D1A7380, 16 bytes long.
Data: < êÕ ÷ > 80 EA D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001679D1A6F70, 16 bytes long.
Data: <@éÕ ÷ > 40 E9 D5 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001679D1A6F20, 16 bytes long.
Data: <øWÒ ÷ > F8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001679D1A6E30, 16 bytes long.
Data: <ØWÒ ÷ > D8 57 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001679D1A6B10, 16 bytes long.
Data: <P Ò ÷ > 50 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001679D1A6CA0, 16 bytes long.
Data: <0 Ò ÷ > 30 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001679D1A7790, 16 bytes long.
Data: <à Ò ÷ > E0 02 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001679D1A71F0, 16 bytes long.
Data: < Ò ÷ > 10 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001679D1A69D0, 16 bytes long.
Data: <p Ò ÷ > 70 04 D2 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001679D1A7600, 16 bytes long.
Data: < ÀÐ ÷ > 18 C0 D0 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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