Task 38643899
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_6 |
| Workunit | 31589752 |
| Created | 7 May 2026, 22:27:17 UTC |
| Sent | 7 May 2026, 22:27:26 UTC |
| Report deadline | 12 May 2026, 22:27:26 UTC |
| Received | 7 May 2026, 22:31:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652497 |
| Run time | 1 min 48 sec |
| CPU time | 46 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 57,425.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 762.99 MB |
| Peak swap size | 13.16 GB |
| Peak disk usage | 1.52 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>
17:28:19 (33452): wrapper (7.9.26016): starting
17:28:19 (33452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
17:28:20 (33452): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:28:20 (33452): 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
17:29:16 (33452): C:/Windows/system32/cmd.exe exited; CPU time 46.062500
17:29:16 (33452): app exit status: 0x16
17:29:16 (33452): 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: 928399 bytes.
Dumping objects ->
{3835182} normal block at 0x000001E8AA8FDAD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000001E8AA8FD910, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835160} normal block at 0x000001E8AA8FDE50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835149} normal block at 0x000001E8AA8FD360, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835138} normal block at 0x000001E8AA8FD590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835107} normal block at 0x000001E8AC720560, 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) : {3835094} normal block at 0x000001E8AA8FF0B0, 8 bytes long.
Data: < ‹ªè > 00 00 8B AA E8 01 00 00
{3833949} normal block at 0x000001E8AA8FEBB0, 8 bytes long.
Data: < w > 00 18 77 AC E8 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001E8AA8EDA70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E8AA8E9F70, 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 0x000001E8AA8FF060, 16 bytes long.
Data: < œ ªè > 88 9C 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E8AA8FF010, 16 bytes long.
Data: <`œ ªè > 60 9C 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E8AA8FAE40, 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 0x000001E8AA8FEE80, 16 bytes long.
Data: <8œ ªè > 38 9C 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E8AA8FEE30, 16 bytes long.
Data: < œ ªè > 10 9C 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E8AA8FEED0, 16 bytes long.
Data: <è› ªè > E8 9B 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E8AA8FED90, 16 bytes long.
Data: <À› ªè > C0 9B 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E8AA8F8EE0, 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 0x000001E8AA8FEDE0, 16 bytes long.
Data: <8µŽªè > 38 B5 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E8AA8FAC00, 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 0x000001E8AA8FE3E0, 16 bytes long.
Data: < µŽªè > 10 B5 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E8AA8FED40, 16 bytes long.
Data: <è´Žªè > E8 B4 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E8AA8FE6B0, 16 bytes long.
Data: <À´Žªè > C0 B4 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E8AA8FECF0, 16 bytes long.
Data: < ´Žªè > 98 B4 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E8AA8FEAC0, 16 bytes long.
Data: <p´Žªè > 70 B4 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E8AA8FE4D0, 16 bytes long.
Data: <H´Žªè > 48 B4 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8AA8FAA80, 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 0x000001E8AA8FEA70, 16 bytes long.
Data: < ´Žªè > 20 B4 8E AA E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E8AA8EB420, 320 bytes long.
Data: <pê ªè ª ªè > 70 EA 8F AA E8 01 00 00 80 AA 8F AA E8 01 00 00
{270} normal block at 0x000001E8AA8FE7F0, 16 bytes long.
Data: < › ªè > A0 9B 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8AA8FEB60, 16 bytes long.
Data: <x› ªè > 78 9B 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E8AA8FA300, 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 0x000001E8AA8FE520, 16 bytes long.
Data: <P› ªè > 50 9B 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E8AA8FAF60, 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 0x000001E8AA8FE7A0, 16 bytes long.
Data: < š ªè > 98 9A 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E8AA8FEFC0, 16 bytes long.
Data: <pš ªè > 70 9A 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E8AA8FEA20, 16 bytes long.
Data: <Hš ªè > 48 9A 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E8AA8FE9D0, 16 bytes long.
Data: < š ªè > 20 9A 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E8AA8FECA0, 16 bytes long.
Data: <ø ªè > F8 99 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E8AA8FE340, 16 bytes long.
Data: <Ð ªè > D0 99 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E8AA8FEC50, 16 bytes long.
Data: < ªè > 20 8D 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E8AA8F8D20, 40 bytes long.
Data: <Pì ªè ` r¬è > 50 EC 8F AA E8 01 00 00 60 05 72 AC E8 01 00 00
{256} normal block at 0x000001E8AA8FE8E0, 16 bytes long.
Data: <° ªè > B0 99 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E8AA8FE5C0, 16 bytes long.
Data: < ªè > 88 99 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E8AA8FA240, 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 0x000001E8AA8FE700, 16 bytes long.
Data: <` ªè > 60 99 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001E8AA8F9960, 992 bytes long.
Data: < ç ªè @¢ ªè > 00 E7 8F AA E8 01 00 00 40 A2 8F AA E8 01 00 00
{88} normal block at 0x000001E8AA8FA180, 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 0x000001E8AA8EBF20, 16 bytes long.
Data: <@“ ªè > 40 93 8F AA E8 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001E8AA8F9340, 40 bytes long.
Data: < ¿Žªè ¡ ªè > 20 BF 8E AA E8 01 00 00 80 A1 8F AA E8 01 00 00
{65} normal block at 0x000001E8AA8EC970, 16 bytes long.
Data: < ê ö > 80 EA 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E8AA8EBB60, 16 bytes long.
Data: <@é ö > 40 E9 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E8AA8EBD40, 16 bytes long.
Data: <øW ö > F8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E8AA8EC740, 16 bytes long.
Data: <ØW ö > D8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E8AA8EBE80, 16 bytes long.
Data: <P ö > 50 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E8AA8EBCF0, 16 bytes long.
Data: <0 ö > 30 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E8AA8EC1A0, 16 bytes long.
Data: <à ö > E0 02 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E8AA8EC150, 16 bytes long.
Data: < ö > 10 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E8AA8EBFC0, 16 bytes long.
Data: <p ö > 70 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E8AA8EBED0, 16 bytes long.
Data: < À ö > 18 C0 12 05 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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