Task 38643680
| Name | shp2_A21_A07_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3729_1 |
| Workunit | 31589732 |
| Created | 7 May 2026, 17:24:55 UTC |
| Sent | 7 May 2026, 17:24:57 UTC |
| Report deadline | 12 May 2026, 17:24:57 UTC |
| Received | 7 May 2026, 17:35:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639933 |
| Run time | 6 min 57 sec |
| CPU time | 4 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,205.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 814.68 MB |
| Peak swap size | 7.01 GB |
| Peak disk usage | 2.81 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>
19:28:45 (14096): wrapper (7.9.26016): starting
19:28:45 (14096): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
19:28:47 (14096): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:28:47 (14096): 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\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
19:33:54 (14096): C:/Windows/system32/cmd.exe exited; CPU time 269.078125
19:33:54 (14096): app exit status: 0x16
19:33:54 (14096): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 4232925 bytes.
Dumping objects ->
{3835283} normal block at 0x000001DF11D9A920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835272} normal block at 0x000001DF11D9A680, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835261} normal block at 0x000001DF11D9A0D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835250} normal block at 0x000001DF11D9A060, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001DF11D74D00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835208} normal block at 0x000001DF13969A80, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835197} normal block at 0x000001DF1397ECB0, 102 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) : {3835194} normal block at 0x000001DF11D6B5A0, 8 bytes long.
Data: < Ï ß > 00 00 CF 11 DF 01 00 00
{3834569} normal block at 0x000001DF1397E5D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000001DF11D6AF60, 8 bytes long.
Data: <0KŸ ß > 30 4B 9F 13 DF 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DF11D6EE80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001DF11D665C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001DF11D762F0, 16 bytes long.
Data: <Xi× ß > 58 69 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DF11D75940, 16 bytes long.
Data: <0i× ß > 30 69 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001DF11D702F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001DF11D762A0, 16 bytes long.
Data: < i× ß > 08 69 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DF11D763E0, 16 bytes long.
Data: <àh× ß > E0 68 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001DF11D75E90, 16 bytes long.
Data: <¸h× ß > B8 68 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DF11D76430, 16 bytes long.
Data: < h× ß > 90 68 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DF11D74D70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001DF11D75DF0, 16 bytes long.
Data: <¸÷Ö ß > B8 F7 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DF11D6FDB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001DF11D76250, 16 bytes long.
Data: < ÷Ö ß > 90 F7 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DF11D76340, 16 bytes long.
Data: <h÷Ö ß > 68 F7 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001DF11D75BC0, 16 bytes long.
Data: <@÷Ö ß > 40 F7 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DF11D76520, 16 bytes long.
Data: < ÷Ö ß > 18 F7 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DF11D75D00, 16 bytes long.
Data: <ðöÖ ß > F0 F6 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DF11D75DA0, 16 bytes long.
Data: <ÈöÖ ß > C8 F6 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DF11D6FB10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001DF11D761B0, 16 bytes long.
Data: < öÖ ß > A0 F6 D6 11 DF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DF11D6F6A0, 320 bytes long.
Data: <°a× ß ûÖ ß > B0 61 D7 11 DF 01 00 00 10 FB D6 11 DF 01 00 00
{276} normal block at 0x000001DF11D75E40, 16 bytes long.
Data: <ph× ß > 70 68 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DF11D75D50, 16 bytes long.
Data: <Hh× ß > 48 68 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DF11D6FC30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001DF11D75710, 16 bytes long.
Data: < h× ß > 20 68 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DF11D70890, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001DF11D76200, 16 bytes long.
Data: <hg× ß > 68 67 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DF11D76110, 16 bytes long.
Data: <@g× ß > 40 67 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001DF11D759E0, 16 bytes long.
Data: < g× ß > 18 67 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DF11D760C0, 16 bytes long.
Data: <ðf× ß > F0 66 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DF11D75C60, 16 bytes long.
Data: <Èf× ß > C8 66 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DF11D75B70, 16 bytes long.
Data: < f× ß > A0 66 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DF11D76160, 16 bytes long.
Data: <@K× ß > 40 4B D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001DF11D74B40, 40 bytes long.
Data: <`a× ß š– ß > 60 61 D7 11 DF 01 00 00 80 9A 96 13 DF 01 00 00
{262} normal block at 0x000001DF11D764D0, 16 bytes long.
Data: < f× ß > 80 66 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DF11D75AD0, 16 bytes long.
Data: <Xf× ß > 58 66 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001DF11D6FE70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001DF11D75B20, 16 bytes long.
Data: <0f× ß > 30 66 D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DF11D76630, 992 bytes long.
Data: < [× ß pþÖ ß > 20 5B D7 11 DF 01 00 00 70 FE D6 11 DF 01 00 00
{94} normal block at 0x000001DF11D6FCF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001DF11D6B190, 16 bytes long.
Data: <àM× ß > E0 4D D7 11 DF 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001DF11D74DE0, 40 bytes long.
Data: < ±Ö ß ðüÖ ß > 90 B1 D6 11 DF 01 00 00 F0 FC D6 11 DF 01 00 00
{71} normal block at 0x000001DF11D6B460, 16 bytes long.
Data: < ê4 ÷ > 80 EA 34 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DF11D6AF10, 16 bytes long.
Data: <@é4 ÷ > 40 E9 34 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DF11D6B4B0, 16 bytes long.
Data: <øW1 ÷ > F8 57 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DF11D6AD80, 16 bytes long.
Data: <ØW1 ÷ > D8 57 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DF11D6AC40, 16 bytes long.
Data: <P 1 ÷ > 50 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DF11D6A830, 16 bytes long.
Data: <0 1 ÷ > 30 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DF11D6B140, 16 bytes long.
Data: <à 1 ÷ > E0 02 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DF11D6B0A0, 16 bytes long.
Data: < 1 ÷ > 10 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DF11D6B3C0, 16 bytes long.
Data: <p 1 ÷ > 70 04 31 1E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DF11D6ABF0, 16 bytes long.
Data: < À/ ÷ > 18 C0 2F 1E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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