Task 38640499
| Name | tnks2_A02_A18_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6994_5 |
| Workunit | 31585188 |
| Created | 1 May 2026, 15:21:50 UTC |
| Sent | 1 May 2026, 15:22:03 UTC |
| Report deadline | 6 May 2026, 15:22:03 UTC |
| Received | 1 May 2026, 15:26:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627499 |
| Run time | 3 min 22 sec |
| CPU time | 1 min 42 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,188.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 460.21 MB |
| Peak swap size | 4.95 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke k�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:23:29 (9724): wrapper (7.9.26016): starting
17:23:29 (9724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
17:23:30 (9724): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:23:30 (9724): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\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
17:25:33 (9724): C:/Windows/system32/cmd.exe exited; CPU time 102.625000
17:25:33 (9724): app exit status: 0x16
17:25:33 (9724): 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: 1756321 bytes.
Dumping objects ->
{3835220} normal block at 0x000001A5E5604C90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000001A5E5604C20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x000001A5E56046E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835187} normal block at 0x000001A5E5604B40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x000001A5E5604AD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835145} normal block at 0x000001A5E73553C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835134} normal block at 0x000001A5E736DFA0, 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) : {3835131} normal block at 0x000001A5E55FDDB0, 8 bytes long.
Data: < §å¥ > 00 00 A7 E5 A5 01 00 00
{3834533} normal block at 0x000001A5E736ED60, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000001A5E55FD540, 8 bytes long.
Data: < Õ^å¥ > 00 D5 5E E5 A5 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A5E55F11B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A5E55F1830, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001A5E56054E0, 16 bytes long.
Data: <ød`å¥ > F8 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A5E5605D00, 16 bytes long.
Data: <Ðd`å¥ > D0 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A5E56007A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001A5E5605CB0, 16 bytes long.
Data: <¨d`å¥ > A8 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A5E5605DF0, 16 bytes long.
Data: < d`å¥ > 80 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A5E56053F0, 16 bytes long.
Data: <Xd`å¥ > 58 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A5E56053A0, 16 bytes long.
Data: <0d`å¥ > 30 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A5E56047C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001A5E56055D0, 16 bytes long.
Data: <¸²^å¥ > B8 B2 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A5E5600860, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001A5E5605F80, 16 bytes long.
Data: < ²^å¥ > 90 B2 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A5E56058F0, 16 bytes long.
Data: <h²^å¥ > 68 B2 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A5E5605760, 16 bytes long.
Data: <@²^å¥ > 40 B2 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A5E5605EE0, 16 bytes long.
Data: < ²^å¥ > 18 B2 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A5E5605F30, 16 bytes long.
Data: <ð±^å¥ > F0 B1 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A5E5605E90, 16 bytes long.
Data: <ȱ^å¥ > C8 B1 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A5E5600AA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001A5E5605C60, 16 bytes long.
Data: < ±^å¥ > A0 B1 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A5E55EB1A0, 320 bytes long.
Data: <`\`å¥   `å¥ > 60 5C 60 E5 A5 01 00 00 A0 0A 60 E5 A5 01 00 00
{273} normal block at 0x000001A5E5605800, 16 bytes long.
Data: < d`å¥ > 10 64 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A5E5605350, 16 bytes long.
Data: <èc`å¥ > E8 63 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A5E5600BC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001A5E56058A0, 16 bytes long.
Data: <Àc`å¥ > C0 63 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A5E5600CE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001A5E5605300, 16 bytes long.
Data: < c`å¥ > 08 63 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A5E5606110, 16 bytes long.
Data: <àb`å¥ > E0 62 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A5E56060C0, 16 bytes long.
Data: <¸b`å¥ > B8 62 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A5E5605A80, 16 bytes long.
Data: < b`å¥ > 90 62 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A5E56052B0, 16 bytes long.
Data: <hb`å¥ > 68 62 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A5E5606020, 16 bytes long.
Data: <@b`å¥ > 40 62 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A5E56056C0, 16 bytes long.
Data: <°K`å¥ > B0 4B 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A5E5604BB0, 40 bytes long.
Data: <ÀV`å¥ ÀS5ç¥ > C0 56 60 E5 A5 01 00 00 C0 53 35 E7 A5 01 00 00
{259} normal block at 0x000001A5E5605490, 16 bytes long.
Data: < b`å¥ > 20 62 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A5E5605C10, 16 bytes long.
Data: <øa`å¥ > F8 61 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001A5E5600B60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001A5E5605990, 16 bytes long.
Data: <Ða`å¥ > D0 61 60 E5 A5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001A5E56061D0, 992 bytes long.
Data: < Y`å¥ ` `å¥ > 90 59 60 E5 A5 01 00 00 60 0B 60 E5 A5 01 00 00
{91} normal block at 0x000001A5E5601580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001A5E55FD180, 16 bytes long.
Data: < Ä^å¥ > 00 C4 5E E5 A5 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001A5E55EC400, 40 bytes long.
Data: < Ñ_å¥ `å¥ > 80 D1 5F E5 A5 01 00 00 80 15 60 E5 A5 01 00 00
{68} normal block at 0x000001A5E55FD950, 16 bytes long.
Data: < ê ö > 80 EA 17 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A5E55FD130, 16 bytes long.
Data: <@é ö > 40 E9 17 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A5E55FDD60, 16 bytes long.
Data: <øW ö > F8 57 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A5E55FD2C0, 16 bytes long.
Data: <ØW ö > D8 57 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A5E55FDC70, 16 bytes long.
Data: <P ö > 50 04 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A5E55FD900, 16 bytes long.
Data: <0 ö > 30 04 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A5E55FD220, 16 bytes long.
Data: <à ö > E0 02 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A5E55FD4A0, 16 bytes long.
Data: < ö > 10 04 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A5E55FD3B0, 16 bytes long.
Data: <p ö > 70 04 14 03 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001A5E55FD5E0, 16 bytes long.
Data: < À ö > 18 C0 12 03 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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