Task 38643851
| Name | shp2_A20_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5015_3 |
| Workunit | 31589684 |
| Created | 7 May 2026, 21:19:10 UTC |
| Sent | 7 May 2026, 21:19:17 UTC |
| Report deadline | 12 May 2026, 21:19:17 UTC |
| Received | 8 May 2026, 13:27:16 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650215 |
| Run time | 28 min 36 sec |
| CPU time | 28 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,990.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 745.59 MB |
| Peak swap size | 10.05 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:46:34 (336): wrapper (7.9.26016): starting
04:46:34 (336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
04:46:36 (336): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:46:36 (336): 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\2\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\2\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.
14:59:17 (21708): wrapper (7.9.26016): starting
14:59:17 (21708): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\2\tmp" existiert bereits.
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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
15:27:12 (21708): C:/Windows/system32/cmd.exe exited; CPU time 1716.671875
15:27:12 (21708): app exit status: 0x16
15:27:12 (21708): 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: 26041900 bytes.
Dumping objects ->
{1872} normal block at 0x000002880FC00730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1861} normal block at 0x000002880FC00500, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1850} normal block at 0x000002880FC00880, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1839} normal block at 0x000002880FC003B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1828} normal block at 0x000002880FC007A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1797} normal block at 0x000002880FC00A20, 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) : {1784} normal block at 0x000002880FC057C0, 8 bytes long.
Data: < > 00 00 BA 0F 88 02 00 00
{309} normal block at 0x000002880FC060D0, 8 bytes long.
Data: <0h > 30 68 C0 0F 88 02 00 00
{300} normal block at 0x000002880FBF2180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002880FC05CC0, 16 bytes long.
Data: <8g > 38 67 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002880FC059A0, 16 bytes long.
Data: < g > 10 67 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002880FC015E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002880FC06210, 16 bytes long.
Data: < f > E8 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002880FC061C0, 16 bytes long.
Data: < f > C0 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002880FC05EA0, 16 bytes long.
Data: < f > 98 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002880FC05F90, 16 bytes long.
Data: <pf > 70 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002880FC006C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002880FC054F0, 16 bytes long.
Data: <( > 28 FF BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002880FC01700, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002880FC05BD0, 16 bytes long.
Data: < > 00 FF BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002880FC059F0, 16 bytes long.
Data: < > D8 FE BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002880FC056D0, 16 bytes long.
Data: < > B0 FE BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002880FC05E50, 16 bytes long.
Data: < > 88 FE BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002880FC05680, 16 bytes long.
Data: <` > 60 FE BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002880FC05770, 16 bytes long.
Data: <8 > 38 FE BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002880FC00F20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002880FC05B30, 16 bytes long.
Data: < > 10 FE BE 0F 88 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002880FBEFE10, 320 bytes long.
Data: <0[ > 30 5B C0 0F 88 02 00 00 20 0F C0 0F 88 02 00 00
{279} normal block at 0x000002880FC05720, 16 bytes long.
Data: <Pf > 50 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002880FC05630, 16 bytes long.
Data: <(f > 28 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002880FC01220, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002880FC05C70, 16 bytes long.
Data: < f > 00 66 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002880FC01820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002880FC055E0, 16 bytes long.
Data: <He > 48 65 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002880FC05A90, 16 bytes long.
Data: < e > 20 65 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002880FC05590, 16 bytes long.
Data: < d > F8 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002880FC05810, 16 bytes long.
Data: < d > D0 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002880FC05AE0, 16 bytes long.
Data: < d > A8 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002880FC063A0, 16 bytes long.
Data: < d > 80 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002880FC05F40, 16 bytes long.
Data: < > E0 05 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002880FC005E0, 40 bytes long.
Data: <@_ > 40 5F C0 0F 88 02 00 00 20 0A C0 0F 88 02 00 00
{265} normal block at 0x000002880FC06300, 16 bytes long.
Data: <`d > 60 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002880FC05DB0, 16 bytes long.
Data: <8d > 38 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002880FC01640, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002880FC05540, 16 bytes long.
Data: < d > 10 64 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002880FC06410, 992 bytes long.
Data: <@U @ > 40 55 C0 0F 88 02 00 00 40 16 C0 0F 88 02 00 00
{97} normal block at 0x000002880FC00BC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002880FBFD0E0, 16 bytes long.
Data: < > D0 02 C0 0F 88 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002880FC002D0, 40 bytes long.
Data: < > E0 D0 BF 0F 88 02 00 00 C0 0B C0 0F 88 02 00 00
{74} normal block at 0x000002880FBFD810, 16 bytes long.
Data: < > 80 EA DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002880FBFDF40, 16 bytes long.
Data: <@ > 40 E9 DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002880FBFDF90, 16 bytes long.
Data: < W > F8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002880FBFD590, 16 bytes long.
Data: < W > D8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002880FBFD9F0, 16 bytes long.
Data: <P > 50 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002880FBFDA40, 16 bytes long.
Data: <0 > 30 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002880FBFDD60, 16 bytes long.
Data: < > E0 02 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002880FBFD3B0, 16 bytes long.
Data: < > 10 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002880FBFD630, 16 bytes long.
Data: <p > 70 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002880FBFD720, 16 bytes long.
Data: < > 18 C0 DA 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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