Task 38644938
| Name | shp2_A26_A17_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3233_7 |
| Workunit | 31589761 |
| Created | 10 May 2026, 18:59:26 UTC |
| Sent | 10 May 2026, 18:59:29 UTC |
| Report deadline | 15 May 2026, 18:59:29 UTC |
| Received | 10 May 2026, 21:06:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644950 |
| Run time | 1 hours 57 min 16 sec |
| CPU time | 1 hours 57 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,308.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 738.25 MB |
| Peak swap size | 7.17 GB |
| Peak disk usage | 3.10 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>
14:06:34 (23508): wrapper (7.9.26016): starting
14:06:34 (23508): 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
14:06:35 (23508): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:06:35 (23508): 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\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 'C:\ProgramData\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\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
16:04:30 (23508): C:/Windows/system32/cmd.exe exited; CPU time 7036.062500
16:04:30 (23508): app exit status: 0x16
16:04:30 (23508): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 130819337 bytes.
Dumping objects ->
{3835270} normal block at 0x000001F4B03AA0B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x000001F4B03A9240, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835248} normal block at 0x000001F4B03A9390, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835237} normal block at 0x000001F4B03A9EF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835226} normal block at 0x000001F4B03A9D30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835195} normal block at 0x000001F4B2006840, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x000001F4B037DA40, 8 bytes long.
Data: < y°ô > 00 00 79 B0 F4 01 00 00
{3833967} normal block at 0x000001F4B037DEF0, 8 bytes long.
Data: <0Ü6°ô > 30 DC 36 B0 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F4B0371A20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001F4B03728F0, 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 0x000001F4B0386150, 16 bytes long.
Data: <xp8°ô > 78 70 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F4B0386060, 16 bytes long.
Data: <Pp8°ô > 50 70 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F4B03803E0, 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 0x000001F4B0386B00, 16 bytes long.
Data: <(p8°ô > 28 70 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F4B0386AB0, 16 bytes long.
Data: < p8°ô > 00 70 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F4B0386CE0, 16 bytes long.
Data: <Øo8°ô > D8 6F 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F4B0385E30, 16 bytes long.
Data: <°o8°ô > B0 6F 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F4B0381D50, 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 0x000001F4B03867E0, 16 bytes long.
Data: < .7°ô > 88 2E 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F4B03804A0, 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 0x000001F4B03861A0, 16 bytes long.
Data: <`.7°ô > 60 2E 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F4B0385E80, 16 bytes long.
Data: <8.7°ô > 38 2E 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F4B03869C0, 16 bytes long.
Data: < .7°ô > 10 2E 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4B0386290, 16 bytes long.
Data: <è-7°ô > E8 2D 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4B0386650, 16 bytes long.
Data: <À-7°ô > C0 2D 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F4B03866F0, 16 bytes long.
Data: < -7°ô > 98 2D 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F4B037FEA0, 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 0x000001F4B0386A60, 16 bytes long.
Data: <p-7°ô > 70 2D 37 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F4B0372D70, 320 bytes long.
Data: <`j8°ô  þ7°ô > 60 6A 38 B0 F4 01 00 00 A0 FE 37 B0 F4 01 00 00
{279} normal block at 0x000001F4B0386A10, 16 bytes long.
Data: < o8°ô > 90 6F 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4B0386BA0, 16 bytes long.
Data: <ho8°ô > 68 6F 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F4B0380320, 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 0x000001F4B0386100, 16 bytes long.
Data: <@o8°ô > 40 6F 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F4B0380440, 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 0x000001F4B0386790, 16 bytes long.
Data: < n8°ô > 88 6E 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F4B0386600, 16 bytes long.
Data: <`n8°ô > 60 6E 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F4B03866A0, 16 bytes long.
Data: <8n8°ô > 38 6E 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F4B03863D0, 16 bytes long.
Data: < n8°ô > 10 6E 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F4B0386380, 16 bytes long.
Data: <èm8°ô > E8 6D 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F4B0385F20, 16 bytes long.
Data: <Àm8°ô > C0 6D 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F4B03860B0, 16 bytes long.
Data: <à 8°ô > E0 1C 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F4B0381CE0, 40 bytes long.
Data: <°`8°ô @h ²ô > B0 60 38 B0 F4 01 00 00 40 68 00 B2 F4 01 00 00
{265} normal block at 0x000001F4B0386560, 16 bytes long.
Data: < m8°ô > A0 6D 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F4B0386420, 16 bytes long.
Data: <xm8°ô > 78 6D 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F4B03802C0, 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 0x000001F4B0385D90, 16 bytes long.
Data: <Pm8°ô > 50 6D 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F4B0386D50, 992 bytes long.
Data: < ]8°ô À 8°ô > 90 5D 38 B0 F4 01 00 00 C0 02 38 B0 F4 01 00 00
{97} normal block at 0x000001F4B0380860, 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 0x000001F4B037D720, 16 bytes long.
Data: <À 8°ô > C0 1D 38 B0 F4 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001F4B0381DC0, 40 bytes long.
Data: < ×7°ô ` 8°ô > 20 D7 37 B0 F4 01 00 00 60 08 38 B0 F4 01 00 00
{74} normal block at 0x000001F4B037E2B0, 16 bytes long.
Data: < ê)Ýö > 80 EA 29 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F4B037D7C0, 16 bytes long.
Data: <@é)Ýö > 40 E9 29 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F4B037DF90, 16 bytes long.
Data: <øW&Ýö > F8 57 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F4B037DB80, 16 bytes long.
Data: <ØW&Ýö > D8 57 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F4B037DB30, 16 bytes long.
Data: <P &Ýö > 50 04 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F4B037DEA0, 16 bytes long.
Data: <0 &Ýö > 30 04 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F4B037D6D0, 16 bytes long.
Data: <à &Ýö > E0 02 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F4B037DA90, 16 bytes long.
Data: < &Ýö > 10 04 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F4B037E260, 16 bytes long.
Data: <p &Ýö > 70 04 26 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F4B037DE50, 16 bytes long.
Data: < À$Ýö > 18 C0 24 DD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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