Task 38610404
| Name | hif2a_A33_A12_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND5797_0 |
| Workunit | 31563312 |
| Created | 15 Apr 2026, 9:39:01 UTC |
| Sent | 15 Apr 2026, 9:39:06 UTC |
| Report deadline | 20 Apr 2026, 9:39:06 UTC |
| Received | 15 Apr 2026, 18:50:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649098 |
| Run time | 1 hours 29 min 17 sec |
| CPU time | 1 hours 18 min 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 91,069.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.07 MB |
| Peak swap size | 18.80 GB |
| Peak disk usage | 2.89 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>
19:19:36 (47244): wrapper (7.9.26016): starting
19:19:36 (47244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
19:19:37 (47244): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:19:37 (47244): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
20:48:06 (47244): C:/Windows/system32/cmd.exe exited; CPU time 4694.062500
20:48:06 (47244): app exit status: 0x16
20:48:06 (47244): 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: 95424799 bytes.
Dumping objects ->
{3835250} normal block at 0x000001A59818A780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001A59818A5C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001A598189C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x000001A59818A710, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001A598160570, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x000001A59A08A620, 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) : {3835162} normal block at 0x000001A59815D0F0, 8 bytes long.
Data: < l ¥ > 00 00 6C 98 A5 01 00 00
{3833959} normal block at 0x000001A59815D5F0, 8 bytes long.
Data: <pÖ ¥ > 70 D6 14 98 A5 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A598151460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A5981517F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001A5981663D0, 16 bytes long.
Data: <¸g ¥ > B8 67 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A598166420, 16 bytes long.
Data: < g ¥ > 90 67 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A598160B30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001A598165A70, 16 bytes long.
Data: <hg ¥ > 68 67 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A598166100, 16 bytes long.
Data: <@g ¥ > 40 67 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A598165D40, 16 bytes long.
Data: < g ¥ > 18 67 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A598165CF0, 16 bytes long.
Data: <ðf ¥ > F0 66 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A598160650, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001A598165700, 16 bytes long.
Data: <(´ ¥ > 28 B4 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A598161250, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001A598165570, 16 bytes long.
Data: < ´ ¥ > 00 B4 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A598165CA0, 16 bytes long.
Data: <س ¥ > D8 B3 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A5981660B0, 16 bytes long.
Data: <°³ ¥ > B0 B3 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A598165890, 16 bytes long.
Data: < ³ ¥ > 88 B3 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A5981661F0, 16 bytes long.
Data: <`³ ¥ > 60 B3 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A5981657A0, 16 bytes long.
Data: <8³ ¥ > 38 B3 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A598161490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001A598165C50, 16 bytes long.
Data: < ³ ¥ > 10 B3 14 98 A5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A59814B310, 320 bytes long.
Data: <P\ ¥ ¥ > 50 5C 16 98 A5 01 00 00 90 14 16 98 A5 01 00 00
{275} normal block at 0x000001A5981656B0, 16 bytes long.
Data: <Ðf ¥ > D0 66 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A5981662E0, 16 bytes long.
Data: <¨f ¥ > A8 66 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A598160DD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001A598165ED0, 16 bytes long.
Data: < f ¥ > 80 66 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A598160B90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001A5981659D0, 16 bytes long.
Data: <Èe ¥ > C8 65 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A598165C00, 16 bytes long.
Data: < e ¥ > A0 65 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A598165980, 16 bytes long.
Data: <xe ¥ > 78 65 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A598165BB0, 16 bytes long.
Data: <Pe ¥ > 50 65 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A5981655C0, 16 bytes long.
Data: <(e ¥ > 28 65 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A598165E30, 16 bytes long.
Data: < e ¥ > 00 65 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A598165930, 16 bytes long.
Data: < ¥ > 80 01 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A598160180, 40 bytes long.
Data: <0Y ¥ ¦ š¥ > 30 59 16 98 A5 01 00 00 20 A6 08 9A A5 01 00 00
{261} normal block at 0x000001A5981658E0, 16 bytes long.
Data: <àd ¥ > E0 64 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A598165B60, 16 bytes long.
Data: <¸d ¥ > B8 64 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A5981614F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001A598166010, 16 bytes long.
Data: < d ¥ > 90 64 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A598166490, 992 bytes long.
Data: < ` ¥ ð ¥ > 10 60 16 98 A5 01 00 00 F0 14 16 98 A5 01 00 00
{93} normal block at 0x000001A598161070, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001A59815D280, 16 bytes long.
Data: < ¥ > 10 08 16 98 A5 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001A598160810, 40 bytes long.
Data: < Ò ¥ p ¥ > 80 D2 15 98 A5 01 00 00 70 10 16 98 A5 01 00 00
{70} normal block at 0x000001A59815D190, 16 bytes long.
Data: < ê»”÷ > 80 EA BB 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A59815D7D0, 16 bytes long.
Data: <@é»”÷ > 40 E9 BB 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A59815D550, 16 bytes long.
Data: <øW¸”÷ > F8 57 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A59815D140, 16 bytes long.
Data: <ØW¸”÷ > D8 57 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A59815DA50, 16 bytes long.
Data: <P ¸”÷ > 50 04 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A59815D410, 16 bytes long.
Data: <0 ¸”÷ > 30 04 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A59815DB90, 16 bytes long.
Data: <à ¸”÷ > E0 02 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A59815D370, 16 bytes long.
Data: < ¸”÷ > 10 04 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A59815D2D0, 16 bytes long.
Data: <p ¸”÷ > 70 04 B8 94 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A59815D820, 16 bytes long.
Data: < À¶”÷ > 18 C0 B6 94 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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