Task 38644010
| Name | shp2_A07_A24_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4898_5 |
| Workunit | 31589621 |
| Created | 8 May 2026, 1:04:34 UTC |
| Sent | 8 May 2026, 1:04:38 UTC |
| Report deadline | 13 May 2026, 1:04:38 UTC |
| Received | 8 May 2026, 1:49:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 478420 |
| Run time | 7 min 30 sec |
| CPU time | 2 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,574.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 687.26 MB |
| Peak swap size | 2.29 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
K�ytt�j�rjestelm� ei voi suorittaa ohjelmaa (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:42:05 (37428): wrapper (7.9.26016): starting
04:42:05 (37428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
04:42:08 (37428): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:42:08 (37428): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
04:47:29 (37428): C:/Windows/system32/cmd.exe exited; CPU time 179.375000
04:47:29 (37428): app exit status: 0x16
04:47:29 (37428): 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: 4388565 bytes.
Dumping objects ->
{3835253} normal block at 0x000001E9D0BF68E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835242} normal block at 0x000001E9D0BF6E90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000001E9D0BF6FE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835220} normal block at 0x000001E9D0BF6100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000001E9D0BF61E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835178} normal block at 0x000001E9D269C230, 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) : {3835165} normal block at 0x000001E9D0BC7740, 8 bytes long.
Data: < YÒé > 00 00 59 D2 E9 01 00 00
{3833947} normal block at 0x000001E9D0BC7290, 8 bytes long.
Data: < äÊÐé > 90 E4 CA D0 E9 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E9D0BD17C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E9D0BBB240, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001E9D0BD3430, 16 bytes long.
Data: <8?½Ðé > 38 3F BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E9D0BD3390, 16 bytes long.
Data: < ?½Ðé > 10 3F BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E9D0BCB890, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001E9D0BD2F30, 16 bytes long.
Data: <è>½Ðé > E8 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E9D0BD3110, 16 bytes long.
Data: <À>½Ðé > C0 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E9D0BD2D50, 16 bytes long.
Data: < >½Ðé > 98 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E9D0BD2A30, 16 bytes long.
Data: <p>½Ðé > 70 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E9D0BCDA90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001E9D0BD2850, 16 bytes long.
Data: <x¾»Ðé > 78 BE BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E9D0BCBE90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001E9D0BD28F0, 16 bytes long.
Data: <P¾»Ðé > 50 BE BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E9D0BD3340, 16 bytes long.
Data: <(¾»Ðé > 28 BE BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E9D0BD3660, 16 bytes long.
Data: < ¾»Ðé > 00 BE BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E9D0BD33E0, 16 bytes long.
Data: <ؽ»Ðé > D8 BD BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E9D0BD3200, 16 bytes long.
Data: <°½»Ðé > B0 BD BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E9D0BD2D00, 16 bytes long.
Data: < ½»Ðé > 88 BD BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E9D0BCC2B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001E9D0BD3020, 16 bytes long.
Data: <`½»Ðé > 60 BD BB D0 E9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E9D0BBBD60, 320 bytes long.
Data: < 0½Ðé °Â¼Ðé > 20 30 BD D0 E9 01 00 00 B0 C2 BC D0 E9 01 00 00
{269} normal block at 0x000001E9D0BD2990, 16 bytes long.
Data: <P>½Ðé > 50 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E9D0BD3520, 16 bytes long.
Data: <(>½Ðé > 28 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E9D0BCC490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001E9D0BD2940, 16 bytes long.
Data: < >½Ðé > 00 3E BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E9D0BCBF50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001E9D0BD3610, 16 bytes long.
Data: <H=½Ðé > 48 3D BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E9D0BD31B0, 16 bytes long.
Data: < =½Ðé > 20 3D BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E9D0BD30C0, 16 bytes long.
Data: <ø<½Ðé > F8 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E9D0BD2C60, 16 bytes long.
Data: <Ð<½Ðé > D0 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E9D0BD32A0, 16 bytes long.
Data: <¨<½Ðé > A8 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E9D0BD2DA0, 16 bytes long.
Data: < <½Ðé > 80 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E9D0BD37A0, 16 bytes long.
Data: <ÀܼÐé > C0 DC BC D0 E9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E9D0BCDCC0, 40 bytes long.
Data: < 7½Ðé 0ÂiÒé > A0 37 BD D0 E9 01 00 00 30 C2 69 D2 E9 01 00 00
{255} normal block at 0x000001E9D0BD3250, 16 bytes long.
Data: <`<½Ðé > 60 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E9D0BD2BC0, 16 bytes long.
Data: <8<½Ðé > 38 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E9D0BCC0D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001E9D0BD2E40, 16 bytes long.
Data: < <½Ðé > 10 3C BD D0 E9 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001E9D0BD3C10, 992 bytes long.
Data: <@.½Ðé ÐÀ¼Ðé > 40 2E BD D0 E9 01 00 00 D0 C0 BC D0 E9 01 00 00
{87} normal block at 0x000001E9D0BCBD70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001E9D0BC6980, 16 bytes long.
Data: <°Ù¼Ðé > B0 D9 BC D0 E9 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001E9D0BCD9B0, 40 bytes long.
Data: < i¼Ðé p½¼Ðé > 80 69 BC D0 E9 01 00 00 70 BD BC D0 E9 01 00 00
{64} normal block at 0x000001E9D0BC7650, 16 bytes long.
Data: < ê Iö > 80 EA 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E9D0BC7880, 16 bytes long.
Data: <@é Iö > 40 E9 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E9D0BC7150, 16 bytes long.
Data: <øW|Iö > F8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E9D0BC7830, 16 bytes long.
Data: <ØW|Iö > D8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E9D0BC76F0, 16 bytes long.
Data: <P |Iö > 50 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E9D0BC77E0, 16 bytes long.
Data: <0 |Iö > 30 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E9D0BC7560, 16 bytes long.
Data: <à |Iö > E0 02 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E9D0BC6A70, 16 bytes long.
Data: < |Iö > 10 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E9D0BC6C00, 16 bytes long.
Data: <p |Iö > 70 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E9D0BC75B0, 16 bytes long.
Data: < ÀzIö > 18 C0 7A 49 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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