Task 38617587
| Name | HIF2A_2_A12_A23_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND2029_0 |
| Workunit | 31569227 |
| Created | 18 Apr 2026, 5:39:20 UTC |
| Sent | 18 Apr 2026, 5:39:22 UTC |
| Report deadline | 23 Apr 2026, 5:39:22 UTC |
| Received | 18 Apr 2026, 10:08:46 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 505468 |
| Run time | 15 min 43 sec |
| CPU time | 14 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,612.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 402.65 MB |
| Peak swap size | 6.50 GB |
| Peak disk usage | 2.87 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>
11:52:22 (70104): wrapper (7.9.26016): starting
11:52:22 (70104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
11:52:23 (70104): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:52:23 (70104): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
12:07:09 (70104): C:/Windows/system32/cmd.exe exited; CPU time 869.250000
12:07:09 (70104): app exit status: 0x16
12:07:09 (70104): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 18298413 bytes.
Dumping objects ->
{3835254} normal block at 0x0000028773631070, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x0000028773631000, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x0000028773630DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835221} normal block at 0x0000028773630A50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x00000287735FDA20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835179} normal block at 0x00000287751FCC50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835168} normal block at 0x00000287751D4EF0, 141 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 0x00000287735F6DB0, 8 bytes long.
Data: < 6u‡ > 00 00 36 75 87 02 00 00
{3834551} normal block at 0x00000287751D4870, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x00000287735F7800, 8 bytes long.
Data: <°j u‡ > B0 6A 18 75 87 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000287736019E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000287735E60C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000287736037E0, 16 bytes long.
Data: < @`s‡ > 18 40 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028773603790, 16 bytes long.
Data: <ð?`s‡ > F0 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000287735FBFE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000287736036A0, 16 bytes long.
Data: <È?`s‡ > C8 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000287736035B0, 16 bytes long.
Data: < ?`s‡ > A0 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028773603560, 16 bytes long.
Data: <x?`s‡ > 78 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028773603510, 16 bytes long.
Data: <P?`s‡ > 50 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000287735FDB70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000028773602D40, 16 bytes long.
Data: <X`^s‡ > 58 60 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000287735FC580, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000028773603600, 16 bytes long.
Data: <0`^s‡ > 30 60 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028773602CA0, 16 bytes long.
Data: < `^s‡ > 08 60 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028773602D90, 16 bytes long.
Data: <à_^s‡ > E0 5F 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028773602C00, 16 bytes long.
Data: <¸_^s‡ > B8 5F 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028773603470, 16 bytes long.
Data: < _^s‡ > 90 5F 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028773603420, 16 bytes long.
Data: <h_^s‡ > 68 5F 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000287735FC4C0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{273} normal block at 0x0000028773602BB0, 16 bytes long.
Data: <@_^s‡ > 40 5F 5E 73 87 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000287735E5F40, 320 bytes long.
Data: <°+`s‡ ÀÄ_s‡ > B0 2B 60 73 87 02 00 00 C0 C4 5F 73 87 02 00 00
{271} normal block at 0x00000287736031A0, 16 bytes long.
Data: <0?`s‡ > 30 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028773603010, 16 bytes long.
Data: < ?`s‡ > 08 3F 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000287735FBB00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000028773602980, 16 bytes long.
Data: <à>`s‡ > E0 3E 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000287735FC700, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000028773602FC0, 16 bytes long.
Data: <(>`s‡ > 28 3E 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028773602A70, 16 bytes long.
Data: < >`s‡ > 00 3E 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028773602F20, 16 bytes long.
Data: <Ø=`s‡ > D8 3D 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000287736030B0, 16 bytes long.
Data: <°=`s‡ > B0 3D 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028773603100, 16 bytes long.
Data: < =`s‡ > 88 3D 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000287736033D0, 16 bytes long.
Data: <`=`s‡ > 60 3D 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028773603650, 16 bytes long.
Data: <ÀÜ_s‡ > C0 DC 5F 73 87 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000287735FDCC0, 40 bytes long.
Data: <P6`s‡ PÌ u‡ > 50 36 60 73 87 02 00 00 50 CC 1F 75 87 02 00 00
{257} normal block at 0x00000287736031F0, 16 bytes long.
Data: <@=`s‡ > 40 3D 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000028773602CF0, 16 bytes long.
Data: < =`s‡ > 18 3D 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000287735FC1C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000028773602A20, 16 bytes long.
Data: <ð<`s‡ > F0 3C 60 73 87 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000028773603CF0, 992 bytes long.
Data: < *`s‡ ÀÁ_s‡ > 20 2A 60 73 87 02 00 00 C0 C1 5F 73 87 02 00 00
{89} normal block at 0x00000287735FBC20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000287735F6E00, 16 bytes long.
Data: <àÛ_s‡ > E0 DB 5F 73 87 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000287735FDBE0, 40 bytes long.
Data: < n_s‡ ¼_s‡ > 00 6E 5F 73 87 02 00 00 20 BC 5F 73 87 02 00 00
{66} normal block at 0x00000287735F6AE0, 16 bytes long.
Data: < ê6¯ö > 80 EA 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000287735F6D10, 16 bytes long.
Data: <@é6¯ö > 40 E9 36 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000287735F7760, 16 bytes long.
Data: <øW3¯ö > F8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000287735F7030, 16 bytes long.
Data: <ØW3¯ö > D8 57 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000287735F6CC0, 16 bytes long.
Data: <P 3¯ö > 50 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000287735F6A90, 16 bytes long.
Data: <0 3¯ö > 30 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000287735F77B0, 16 bytes long.
Data: <à 3¯ö > E0 02 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000287735F7080, 16 bytes long.
Data: < 3¯ö > 10 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000287735F6C20, 16 bytes long.
Data: <p 3¯ö > 70 04 33 AF F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000287735F78F0, 16 bytes long.
Data: < À1¯ö > 18 C0 31 AF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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