Task 38643856
| Name | shp2_A26_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0910_4 |
| Workunit | 31589760 |
| Created | 7 May 2026, 21:24:25 UTC |
| Sent | 7 May 2026, 21:24:27 UTC |
| Report deadline | 12 May 2026, 21:24:27 UTC |
| Received | 7 May 2026, 22:28:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 609605 |
| Run time | 1 hours 1 min 57 sec |
| CPU time | 1 hours 1 min 23 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,683.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 770.36 MB |
| Peak swap size | 5.52 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:25:31 (40732): wrapper (7.9.26016): starting
16:25:31 (40732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
16:25:54 (40732): Library/usr/bin/tar.exe exited; CPU time 0.093750
16:25:54 (40732): 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\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 'D:\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 "D:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
17:27:30 (40732): C:/Windows/system32/cmd.exe exited; CPU time 3683.296875
17:27:30 (40732): app exit status: 0x16
17:27:30 (40732): 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: 71252473 bytes.
Dumping objects ->
{3835521} normal block at 0x00000219B5E076F0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835510} normal block at 0x00000219B7B545E0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835499} normal block at 0x00000219B7B53080, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835488} normal block at 0x00000219B7B53500, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835477} normal block at 0x00000219B7B54580, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835446} normal block at 0x00000219B5DB59F0, 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) : {3835433} normal block at 0x00000219B5DAF130, 8 bytes long.
Data: < (¶ > 00 00 28 B6 19 02 00 00
{3833963} normal block at 0x00000219B5DAE5A0, 8 bytes long.
Data: <À3Úµ > C0 33 DA B5 19 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000219B5DA6C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000219B5DA5A00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000219B5DBB5E0, 16 bytes long.
Data: <H¼Ûµ > 48 BC DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000219B5DBB450, 16 bytes long.
Data: < ¼Ûµ > 20 BC DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000219B5DB37A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000219B5DBB1D0, 16 bytes long.
Data: <ø»Ûµ > F8 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000219B5DBB540, 16 bytes long.
Data: <л۵ > D0 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000219B5DBB860, 16 bytes long.
Data: <¨»Ûµ > A8 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000219B5DBB7C0, 16 bytes long.
Data: < »Ûµ > 80 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000219B5DB5A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000219B5DBAC80, 16 bytes long.
Data: < Úµ > 98 1A DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000219B5DB3F80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000219B5DBAA00, 16 bytes long.
Data: <p Úµ > 70 1A DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000219B5DBAFF0, 16 bytes long.
Data: <H Úµ > 48 1A DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000219B5DBB3B0, 16 bytes long.
Data: < Úµ > 20 1A DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000219B5DBB310, 16 bytes long.
Data: <ø Úµ > F8 19 DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000219B5DBAF00, 16 bytes long.
Data: <Ð Úµ > D0 19 DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000219B5DBAE60, 16 bytes long.
Data: <¨ Úµ > A8 19 DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000219B5DB3E00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000219B5DBAB40, 16 bytes long.
Data: < Úµ > 80 19 DA B5 19 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000219B5DA1980, 320 bytes long.
Data: <@«Ûµ >Ûµ > 40 AB DB B5 19 02 00 00 00 3E DB B5 19 02 00 00
{277} normal block at 0x00000219B5DBB180, 16 bytes long.
Data: <`»Ûµ > 60 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000219B5DBA9B0, 16 bytes long.
Data: <8»Ûµ > 38 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000219B5DB3DA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000219B5DBB130, 16 bytes long.
Data: < »Ûµ > 10 BB DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000219B5DB4220, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000219B5DBAEB0, 16 bytes long.
Data: <XºÛµ > 58 BA DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000219B5DBB770, 16 bytes long.
Data: <0ºÛµ > 30 BA DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000219B5DBAE10, 16 bytes long.
Data: < ºÛµ > 08 BA DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000219B5DBB2C0, 16 bytes long.
Data: <à¹Ûµ > E0 B9 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000219B5DBAD70, 16 bytes long.
Data: <¸¹Ûµ > B8 B9 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000219B5DBB590, 16 bytes long.
Data: < ¹Ûµ > 90 B9 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000219B5DBACD0, 16 bytes long.
Data: < UÛµ > 20 55 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000219B5DB5520, 40 bytes long.
Data: <Ь۵ ðYÛµ > D0 AC DB B5 19 02 00 00 F0 59 DB B5 19 02 00 00
{263} normal block at 0x00000219B5DBB4A0, 16 bytes long.
Data: <p¹Ûµ > 70 B9 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000219B5DBB0E0, 16 bytes long.
Data: <H¹Ûµ > 48 B9 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000219B5DB3D40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000219B5DBA960, 16 bytes long.
Data: < ¹Ûµ > 20 B9 DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000219B5DBB920, 992 bytes long.
Data: <`©Ûµ @=Ûµ > 60 A9 DB B5 19 02 00 00 40 3D DB B5 19 02 00 00
{95} normal block at 0x00000219B5DB3C20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000219B5DAE550, 16 bytes long.
Data: <@[Ûµ > 40 5B DB B5 19 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000219B5DB5B40, 40 bytes long.
Data: <PåÚµ <Ûµ > 50 E5 DA B5 19 02 00 00 20 3C DB B5 19 02 00 00
{72} normal block at 0x00000219B5DAEB90, 16 bytes long.
Data: < êv¤÷ > 80 EA 76 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000219B5DAE410, 16 bytes long.
Data: <@év¤÷ > 40 E9 76 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000219B5DAEEB0, 16 bytes long.
Data: <øWs¤÷ > F8 57 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000219B5DAE3C0, 16 bytes long.
Data: <ØWs¤÷ > D8 57 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000219B5DAF220, 16 bytes long.
Data: <P s¤÷ > 50 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000219B5DAF040, 16 bytes long.
Data: <0 s¤÷ > 30 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000219B5DAEAA0, 16 bytes long.
Data: <à s¤÷ > E0 02 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000219B5DAE460, 16 bytes long.
Data: < s¤÷ > 10 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000219B5DAEF50, 16 bytes long.
Data: <p s¤÷ > 70 04 73 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000219B5DAF1D0, 16 bytes long.
Data: < Àq¤÷ > 18 C0 71 A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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