Task 38643344
| Name | shp2_A25_A16_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0441_1 |
| Workunit | 31589757 |
| Created | 7 May 2026, 12:43:31 UTC |
| Sent | 7 May 2026, 12:43:47 UTC |
| Report deadline | 12 May 2026, 12:43:47 UTC |
| Received | 7 May 2026, 13:04:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 640529 |
| Run time | 18 min 8 sec |
| CPU time | 17 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,961.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 791.19 MB |
| Peak swap size | 5.55 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:44:33 (3636): wrapper (7.9.26016): starting
05:44:33 (3636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
05:44:34 (3636): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:44:34 (3636): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\6\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
06:01:59 (3636): C:/Windows/system32/cmd.exe exited; CPU time 1049.406250
06:01:59 (3636): app exit status: 0x16
06:01:59 (3636): 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: 10700521 bytes.
Dumping objects ->
{3835202} normal block at 0x0000026EA7019B70, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835191} normal block at 0x0000026EA8D8A4C0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835180} normal block at 0x0000026EA8D8A400, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835169} normal block at 0x0000026EA8D89F80, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835158} normal block at 0x0000026EA8D8A2E0, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835127} normal block at 0x0000026EA7019940, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x0000026EA700D0A0, 8 bytes long.
Data: < R§n > 00 00 52 A7 6E 02 00 00
{3833959} normal block at 0x0000026EA700DA00, 8 bytes long.
Data: <Ð §n > D0 20 00 A7 6E 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026EA7004D40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026EA7005C00, 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 0x0000026EA701A5F0, 16 bytes long.
Data: <è² §n > E8 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026EA701A500, 16 bytes long.
Data: <À² §n > C0 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026EA70131A0, 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 0x0000026EA701A4B0, 16 bytes long.
Data: < ² §n > 98 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026EA701A3C0, 16 bytes long.
Data: <p² §n > 70 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026EA701A2D0, 16 bytes long.
Data: <H² §n > 48 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026EA701A280, 16 bytes long.
Data: < ² §n > 20 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026EA70197F0, 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 0x0000026EA701AF50, 16 bytes long.
Data: <8 §n > 38 17 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026EA7013A40, 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 0x0000026EA701A230, 16 bytes long.
Data: < §n > 10 17 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026EA701A320, 16 bytes long.
Data: <è §n > E8 16 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026EA701AF00, 16 bytes long.
Data: <À §n > C0 16 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026EA701ABE0, 16 bytes long.
Data: < §n > 98 16 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026EA701AAA0, 16 bytes long.
Data: <p §n > 70 16 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026EA701AEB0, 16 bytes long.
Data: <H §n > 48 16 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026EA7013500, 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 0x0000026EA701A0F0, 16 bytes long.
Data: < §n > 20 16 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026EA7001620, 320 bytes long.
Data: <ð  §n 5 §n > F0 A0 01 A7 6E 02 00 00 00 35 01 A7 6E 02 00 00
{275} normal block at 0x0000026EA701AE60, 16 bytes long.
Data: < ² §n > 00 B2 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026EA701ADC0, 16 bytes long.
Data: <ر §n > D8 B1 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026EA7013B00, 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 0x0000026EA701AD20, 16 bytes long.
Data: <°± §n > B0 B1 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026EA7013740, 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 0x0000026EA701ACD0, 16 bytes long.
Data: <ø° §n > F8 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026EA701A820, 16 bytes long.
Data: <а §n > D0 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026EA701A410, 16 bytes long.
Data: <¨° §n > A8 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026EA701A1E0, 16 bytes long.
Data: < ° §n > 80 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026EA701AB90, 16 bytes long.
Data: <X° §n > 58 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026EA701A640, 16 bytes long.
Data: <0° §n > 30 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026EA701AB40, 16 bytes long.
Data: < š §n > 20 9A 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026EA7019A20, 40 bytes long.
Data: <@« §n @ §n > 40 AB 01 A7 6E 02 00 00 40 99 01 A7 6E 02 00 00
{261} normal block at 0x0000026EA701A960, 16 bytes long.
Data: < ° §n > 10 B0 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026EA701A780, 16 bytes long.
Data: <è¯ §n > E8 AF 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026EA7013620, 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 0x0000026EA701A0A0, 16 bytes long.
Data: <À¯ §n > C0 AF 01 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026EA701AFC0, 992 bytes long.
Data: <   §n 6 §n > A0 A0 01 A7 6E 02 00 00 20 36 01 A7 6E 02 00 00
{93} normal block at 0x0000026EA7013980, 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 0x0000026EA700DE10, 16 bytes long.
Data: < & §n > 10 26 00 A7 6E 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000026EA7002610, 40 bytes long.
Data: < Þ §n 9 §n > 10 DE 00 A7 6E 02 00 00 80 39 01 A7 6E 02 00 00
{70} normal block at 0x0000026EA700D5F0, 16 bytes long.
Data: < êôŠ÷ > 80 EA F4 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026EA700D7D0, 16 bytes long.
Data: <@éôŠ÷ > 40 E9 F4 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026EA700D5A0, 16 bytes long.
Data: <øWñŠ÷ > F8 57 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026EA700DDC0, 16 bytes long.
Data: <ØWñŠ÷ > D8 57 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026EA700DEB0, 16 bytes long.
Data: <P ñŠ÷ > 50 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026EA700DFF0, 16 bytes long.
Data: <0 ñŠ÷ > 30 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026EA700DE60, 16 bytes long.
Data: <à ñŠ÷ > E0 02 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026EA700D6E0, 16 bytes long.
Data: < ñŠ÷ > 10 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026EA700D460, 16 bytes long.
Data: <p ñŠ÷ > 70 04 F1 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026EA700D550, 16 bytes long.
Data: < ÀïŠ÷ > 18 C0 EF 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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