Task 38617517
| Name | hif2a_2_A14_A05_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND0583_1 |
| Workunit | 31569117 |
| Created | 18 Apr 2026, 5:01:30 UTC |
| Sent | 18 Apr 2026, 5:01:42 UTC |
| Report deadline | 23 Apr 2026, 5:01:42 UTC |
| Received | 18 Apr 2026, 14:06:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609709 |
| Run time | 1 hours 28 min 20 sec |
| CPU time | 1 hours 28 min 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,754.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 483.91 MB |
| Peak swap size | 12.62 GB |
| Peak disk usage | 3.46 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>
14:41:42 (8576): wrapper (7.9.26016): starting
14:41:42 (8576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
14:41:43 (8576): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:41:43 (8576): 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:\BOINC\Data\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:\BOINC\Data\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:\BOINC\Data\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\Data\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
16:04:34 (8576): C:/Windows/system32/cmd.exe exited; CPU time 5300.328125
16:04:34 (8576): app exit status: 0x16
16:04:34 (8576): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 90386261 bytes.
Dumping objects ->
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Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835243} normal block at 0x0000022F82D019A0, 32 bytes long.
Data: <HOME=D:\BOINC\Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835232} normal block at 0x0000022F82D01100, 32 bytes long.
Data: <TMP=D:\BOINC\Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61 74
{3835221} normal block at 0x0000022F82D016A0, 32 bytes long.
Data: <TEMP=D:\BOINC\Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835210} normal block at 0x0000022F82D01A00, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835179} normal block at 0x0000022F80F35A80, 48 bytes long.
Data: <PATH=D:\BOINC\Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 61
{3835168} normal block at 0x0000022F80F8ED20, 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) : {3835165} normal block at 0x0000022F80F2B9A0, 8 bytes long.
Data: < ê / > 00 00 EA 80 2F 02 00 00
{3834565} normal block at 0x0000022F80F8EF90, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833981} normal block at 0x0000022F80F2BBD0, 8 bytes long.
Data: <ðFÔ‚/ > F0 46 D4 82 2F 02 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x0000022F80F21E40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000022F80F231B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x0000022F80F37130, 16 bytes long.
Data: <¨{ó / > A8 7B F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000022F80F36FF0, 16 bytes long.
Data: < {ó / > 80 7B F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000022F80F304B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x0000022F80F37400, 16 bytes long.
Data: <X{ó / > 58 7B F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000022F80F36FA0, 16 bytes long.
Data: <0{ó / > 30 7B F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000022F80F36BE0, 16 bytes long.
Data: < {ó / > 08 7B F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000022F80F37040, 16 bytes long.
Data: <àzó / > E0 7A F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000022F80F35E00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x0000022F80F36B90, 16 bytes long.
Data: <¨ ò / > A8 08 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000022F80F30B70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x0000022F80F37180, 16 bytes long.
Data: < ò / > 80 08 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022F80F36F00, 16 bytes long.
Data: <X ò / > 58 08 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022F80F36960, 16 bytes long.
Data: <0 ò / > 30 08 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000022F80F373B0, 16 bytes long.
Data: < ò / > 08 08 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022F80F36EB0, 16 bytes long.
Data: <à ò / > E0 07 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022F80F376D0, 16 bytes long.
Data: <¸ ò / > B8 07 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022F80F302D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x0000022F80F374F0, 16 bytes long.
Data: < ò / > 90 07 F2 80 2F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022F80F20790, 320 bytes long.
Data: <ðtó / Ð ó / > F0 74 F3 80 2F 02 00 00 D0 02 F3 80 2F 02 00 00
{286} normal block at 0x0000022F80F370E0, 16 bytes long.
Data: <Àzó / > C0 7A F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022F80F36AA0, 16 bytes long.
Data: < zó / > 98 7A F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022F80F30270, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x0000022F80F37360, 16 bytes long.
Data: <pzó / > 70 7A F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022F80F30210, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x0000022F80F368C0, 16 bytes long.
Data: <¸yó / > B8 79 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022F80F36E60, 16 bytes long.
Data: < yó / > 90 79 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022F80F36910, 16 bytes long.
Data: <hyó / > 68 79 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022F80F37720, 16 bytes long.
Data: <@yó / > 40 79 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022F80F369B0, 16 bytes long.
Data: < yó / > 18 79 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022F80F37680, 16 bytes long.
Data: <ðxó / > F0 78 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022F80F36A00, 16 bytes long.
Data: <`[ó / > 60 5B F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022F80F35B60, 40 bytes long.
Data: < jó / Zó / > 00 6A F3 80 2F 02 00 00 80 5A F3 80 2F 02 00 00
{272} normal block at 0x0000022F80F377C0, 16 bytes long.
Data: <Ðxó / > D0 78 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022F80F37770, 16 bytes long.
Data: <¨xó / > A8 78 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022F80F30330, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x0000022F80F36DC0, 16 bytes long.
Data: < xó / > 80 78 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022F80F37880, 992 bytes long.
Data: <Àmó / 0 ó / > C0 6D F3 80 2F 02 00 00 30 03 F3 80 2F 02 00 00
{104} normal block at 0x0000022F80F30B10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x0000022F80F2C120, 16 bytes long.
Data: < `ó / > A0 60 F3 80 2F 02 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x0000022F80F360A0, 40 bytes long.
Data: < Áò / ó / > 20 C1 F2 80 2F 02 00 00 10 0B F3 80 2F 02 00 00
{81} normal block at 0x0000022F80F2B6D0, 16 bytes long.
Data: < êû„ö > 80 EA FB 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000022F80F2BB80, 16 bytes long.
Data: <@éû„ö > 40 E9 FB 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000022F80F2BF40, 16 bytes long.
Data: <øWø„ö > F8 57 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000022F80F2BB30, 16 bytes long.
Data: <ØWø„ö > D8 57 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000022F80F2B630, 16 bytes long.
Data: <P ø„ö > 50 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000022F80F2C030, 16 bytes long.
Data: <0 ø„ö > 30 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000022F80F2BC20, 16 bytes long.
Data: <à ø„ö > E0 02 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000022F80F2B590, 16 bytes long.
Data: < ø„ö > 10 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000022F80F2B4A0, 16 bytes long.
Data: <p ø„ö > 70 04 F8 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000022F80F2B540, 16 bytes long.
Data: < Àö„ö > 18 C0 F6 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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