Task 38585374
| Name | PFKFB3_A25_A41_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4140_0 |
| Workunit | 31548747 |
| Created | 20 Dec 2025, 15:48:47 UTC |
| Sent | 20 Dec 2025, 15:48:49 UTC |
| Report deadline | 25 Dec 2025, 15:48:49 UTC |
| Received | 20 Dec 2025, 17:57:27 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 605853 |
| Run time | 1 hours 31 min 7 sec |
| CPU time | 1 hours 31 min 7 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,099.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 802.17 MB |
| Peak swap size | 13.11 GB |
| Peak disk usage | 3.30 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:25:34 (121516): wrapper (7.9.26016): starting
17:25:34 (121516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
17:25:36 (121516): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:25:36 (121516): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
18:56:05 (121516): C:/Windows/system32/cmd.exe exited; CPU time 5467.328125
18:56:05 (121516): app exit status: 0x16
18:56:05 (121516): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 150380893 bytes.
Dumping objects ->
{3835618} normal block at 0x00000299471A9390, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835607} normal block at 0x00000299471A8C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835596} normal block at 0x00000299471A9470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835585} normal block at 0x00000299471A9320, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835574} normal block at 0x00000299471A8A60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835543} normal block at 0x0000029948F26C70, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835532} normal block at 0x00000299471DD5D0, 140 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) : {3835529} normal block at 0x000002994717DE20, 8 bytes long.
Data: < G > 00 00 0F 47 99 02 00 00
{3834728} normal block at 0x00000299471DD840, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000002994717D2E0, 8 bytes long.
Data: < N G > A0 4E 18 47 99 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000299471713F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000299471723A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000299471857F0, 16 bytes long.
Data: <¸g G > B8 67 18 47 99 02 00 00 00 00 00 00 00 00 00 00
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Data: <@g G > 40 67 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029947185D90, 16 bytes long.
Data: < g G > 18 67 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000299471862E0, 16 bytes long.
Data: <ðf G > F0 66 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000299471838F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000299471861F0, 16 bytes long.
Data: <8¸ G > 38 B8 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002994717F780, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000029947186290, 16 bytes long.
Data: < ¸ G > 10 B8 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029947185A20, 16 bytes long.
Data: <è· G > E8 B7 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000299471861A0, 16 bytes long.
Data: <À· G > C0 B7 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029947185750, 16 bytes long.
Data: < · G > 98 B7 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029947186150, 16 bytes long.
Data: <p· G > 70 B7 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000299471854D0, 16 bytes long.
Data: <H· G > 48 B7 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002994717F4E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000299471856B0, 16 bytes long.
Data: < · G > 20 B7 16 47 99 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002994716B720, 320 bytes long.
Data: <°V G àô G > B0 56 18 47 99 02 00 00 E0 F4 17 47 99 02 00 00
{280} normal block at 0x0000029947186380, 16 bytes long.
Data: <Ðf G > D0 66 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000299471860B0, 16 bytes long.
Data: <¨f G > A8 66 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002994717F720, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000029947186060, 16 bytes long.
Data: < f G > 80 66 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000299471802C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000029947185610, 16 bytes long.
Data: <Èe G > C8 65 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029947185D40, 16 bytes long.
Data: < e G > A0 65 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029947186100, 16 bytes long.
Data: <xe G > 78 65 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029947185F70, 16 bytes long.
Data: <Pe G > 50 65 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029947186010, 16 bytes long.
Data: <(e G > 28 65 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029947185C50, 16 bytes long.
Data: < e G > 00 65 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029947185ED0, 16 bytes long.
Data: < 8 G > 80 38 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029947183880, 40 bytes long.
Data: <Ð^ G plòH > D0 5E 18 47 99 02 00 00 70 6C F2 48 99 02 00 00
{266} normal block at 0x0000029947185E80, 16 bytes long.
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{265} normal block at 0x0000029947185F20, 16 bytes long.
Data: <¸d G > B8 64 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002994717FCC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000029947185FC0, 16 bytes long.
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{98} normal block at 0x000002994717F540, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002994717E050, 16 bytes long.
Data: <@: G > 40 3A 18 47 99 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000029947183A40, 40 bytes long.
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{75} normal block at 0x000002994717DCE0, 16 bytes long.
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{74} normal block at 0x000002994717D510, 16 bytes long.
Data: <@és5ö > 40 E9 73 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002994717DEC0, 16 bytes long.
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{72} normal block at 0x000002994717D240, 16 bytes long.
Data: <ØWp5ö > D8 57 70 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002994717D290, 16 bytes long.
Data: <P p5ö > 50 04 70 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002994717D470, 16 bytes long.
Data: <0 p5ö > 30 04 70 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002994717E140, 16 bytes long.
Data: <à p5ö > E0 02 70 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002994717DC90, 16 bytes long.
Data: < p5ö > 10 04 70 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002994717D4C0, 16 bytes long.
Data: <p p5ö > 70 04 70 35 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002994717DDD0, 16 bytes long.
Data: < Àn5ö > 18 C0 6E 35 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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