Task 38643777
| Name | shp2_A20_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2897_3 |
| Workunit | 31589723 |
| Created | 7 May 2026, 19:14:24 UTC |
| Sent | 7 May 2026, 19:14:35 UTC |
| Report deadline | 12 May 2026, 19:14:35 UTC |
| Received | 7 May 2026, 19:38:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 641444 |
| Run time | 21 min 53 sec |
| CPU time | 19 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,506.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 770.31 MB |
| Peak swap size | 5.58 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>
21:16:51 (31556): wrapper (7.9.26016): starting
21:16:51 (31556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
21:16:54 (31556): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:16:54 (31556): 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\slots\13\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\slots\13\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\slots\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\Boinc\slots\13\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
21:37:26 (31556): C:/Windows/system32/cmd.exe exited; CPU time 1159.078125
21:37:26 (31556): app exit status: 0x16
21:37:26 (31556): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 23939839 bytes.
Dumping objects ->
{3835500} normal block at 0x00000195576D8FF0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835489} normal block at 0x00000195593DF060, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835478} normal block at 0x00000195593DF600, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{3835467} normal block at 0x00000195593E0020, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{3835456} normal block at 0x00000195593DF540, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{3835425} normal block at 0x00000195576D8AB0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x00000195576AA190, 8 bytes long.
Data: < fW• > 00 00 66 57 95 01 00 00
{3833967} normal block at 0x00000195576AAA50, 8 bytes long.
Data: < ¿mW• > 10 BF 6D 57 95 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000195576B1A40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000195576A5EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000195576B59D0, 16 bytes long.
Data: < dkW• > 18 64 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000195576B5980, 16 bytes long.
Data: <ðckW• > F0 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000195576AE810, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000195576B5E30, 16 bytes long.
Data: <ÈckW• > C8 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000195576B57F0, 16 bytes long.
Data: < ckW• > A0 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000195576B5C50, 16 bytes long.
Data: <xckW• > 78 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000195576B5390, 16 bytes long.
Data: <PckW• > 50 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000195576AFA50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000195576B53E0, 16 bytes long.
Data: <èôiW• > E8 F4 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000195576AE870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000195576B5430, 16 bytes long.
Data: <ÀôiW• > C0 F4 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000195576B5110, 16 bytes long.
Data: < ôiW• > 98 F4 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000195576B5DE0, 16 bytes long.
Data: <pôiW• > 70 F4 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000195576B5D90, 16 bytes long.
Data: <HôiW• > 48 F4 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000195576B58E0, 16 bytes long.
Data: < ôiW• > 20 F4 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000195576B50C0, 16 bytes long.
Data: <øóiW• > F8 F3 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000195576AE7B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000195576B5D40, 16 bytes long.
Data: <ÐóiW• > D0 F3 69 57 95 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001955769F3D0, 320 bytes long.
Data: <@]kW• °çjW• > 40 5D 6B 57 95 01 00 00 B0 E7 6A 57 95 01 00 00
{279} normal block at 0x00000195576B5020, 16 bytes long.
Data: <0ckW• > 30 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000195576B5C00, 16 bytes long.
Data: < ckW• > 08 63 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000195576AE6F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000195576B54D0, 16 bytes long.
Data: <àbkW• > E0 62 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000195576AE510, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000195576B5B60, 16 bytes long.
Data: <(bkW• > 28 62 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000195576B4FD0, 16 bytes long.
Data: < bkW• > 00 62 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000195576B57A0, 16 bytes long.
Data: <ØakW• > D8 61 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000195576B5520, 16 bytes long.
Data: <°akW• > B0 61 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000195576B5890, 16 bytes long.
Data: < akW• > 88 61 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000195576B5750, 16 bytes long.
Data: <`akW• > 60 61 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000195576B52F0, 16 bytes long.
Data: <`ýjW• > 60 FD 6A 57 95 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000195576AFD60, 40 bytes long.
Data: <ðRkW• °ŠmW• > F0 52 6B 57 95 01 00 00 B0 8A 6D 57 95 01 00 00
{265} normal block at 0x00000195576B5070, 16 bytes long.
Data: <@akW• > 40 61 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000195576B5A20, 16 bytes long.
Data: < akW• > 18 61 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000195576AE630, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000195576B5840, 16 bytes long.
Data: <ð`kW• > F0 60 6B 57 95 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000195576B60F0, 992 bytes long.
Data: <@XkW• 0æjW• > 40 58 6B 57 95 01 00 00 30 E6 6A 57 95 01 00 00
{97} normal block at 0x00000195576AE990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000195576AA050, 16 bytes long.
Data: <àùjW• > E0 F9 6A 57 95 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000195576AF9E0, 40 bytes long.
Data: <P jW• éjW• > 50 A0 6A 57 95 01 00 00 90 E9 6A 57 95 01 00 00
{74} normal block at 0x00000195576AA9B0, 16 bytes long.
Data: < êap÷ > 80 EA 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000195576AAAA0, 16 bytes long.
Data: <@éap÷ > 40 E9 61 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000195576AA410, 16 bytes long.
Data: <øW^p÷ > F8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000195576A9F10, 16 bytes long.
Data: <ØW^p÷ > D8 57 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000195576AA0F0, 16 bytes long.
Data: <P ^p÷ > 50 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000195576AAC30, 16 bytes long.
Data: <0 ^p÷ > 30 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000195576AA500, 16 bytes long.
Data: <à ^p÷ > E0 02 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000195576AA320, 16 bytes long.
Data: < ^p÷ > 10 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000195576AA960, 16 bytes long.
Data: <p ^p÷ > 70 04 5E 70 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000195576AAAF0, 16 bytes long.
Data: < À\p÷ > 18 C0 5C 70 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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