Task 38644019
| Name | shp2_A21_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4459_5 |
| Workunit | 31589738 |
| Created | 8 May 2026, 1:22:55 UTC |
| Sent | 8 May 2026, 1:22:59 UTC |
| Report deadline | 13 May 2026, 1:22:59 UTC |
| Received | 8 May 2026, 1:27:20 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 580417 |
| Run time | 2 min 6 sec |
| CPU time | 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,069.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 781.03 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:24:02 (21288): wrapper (7.9.26016): starting
21:24:02 (21288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
21:24:04 (21288): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:24:04 (21288): 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
21:25:14 (21288): C:/Windows/system32/cmd.exe exited; CPU time 54.718750
21:25:14 (21288): app exit status: 0x16
21:25:14 (21288): 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: 1145507 bytes.
Dumping objects ->
{3835558} normal block at 0x000002716F405730, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835547} normal block at 0x000002716F4056C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835536} normal block at 0x000002716F405650, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835525} normal block at 0x000002716F4055E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835514} normal block at 0x000002716F405180, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835483} normal block at 0x0000027170F775B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835472} normal block at 0x0000027170F8F840, 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) : {3835469} normal block at 0x000002716F3FDD90, 8 bytes long.
Data: < ooq > 00 00 6F 6F 71 02 00 00
{3834700} normal block at 0x0000027170F8FA50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002716F3FD7A0, 8 bytes long.
Data: <0Ü>oq > 30 DC 3E 6F 71 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002716F3F1160, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002716F3F2620, 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 0x000002716F406740, 16 bytes long.
Data: <xp@oq > 78 70 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002716F406290, 16 bytes long.
Data: <Pp@oq > 50 70 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002716F400640, 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 0x000002716F406CE0, 16 bytes long.
Data: <(p@oq > 28 70 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002716F405ED0, 16 bytes long.
Data: < p@oq > 00 70 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002716F406650, 16 bytes long.
Data: <Øo@oq > D8 6F 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002716F406330, 16 bytes long.
Data: <°o@oq > B0 6F 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002716F4051F0, 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 0x000002716F406600, 16 bytes long.
Data: <h ?oq > 68 0C 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002716F4008E0, 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 0x000002716F4065B0, 16 bytes long.
Data: <@ ?oq > 40 0C 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002716F4068D0, 16 bytes long.
Data: < ?oq > 18 0C 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002716F406A10, 16 bytes long.
Data: <ð ?oq > F0 0B 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002716F406C40, 16 bytes long.
Data: <È ?oq > C8 0B 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002716F405DE0, 16 bytes long.
Data: <  ?oq > A0 0B 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002716F4069C0, 16 bytes long.
Data: <x ?oq > 78 0B 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002716F3FFF20, 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 0x000002716F406560, 16 bytes long.
Data: <P ?oq > 50 0B 3F 6F 71 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002716F3F0B50, 320 bytes long.
Data: <`e@oq ÿ?oq > 60 65 40 6F 71 02 00 00 20 FF 3F 6F 71 02 00 00
{277} normal block at 0x000002716F406510, 16 bytes long.
Data: < o@oq > 90 6F 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002716F4060B0, 16 bytes long.
Data: <ho@oq > 68 6F 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002716F4007C0, 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 0x000002716F4061A0, 16 bytes long.
Data: <@o@oq > 40 6F 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002716F400340, 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 0x000002716F406010, 16 bytes long.
Data: < n@oq > 88 6E 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002716F406790, 16 bytes long.
Data: <`n@oq > 60 6E 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002716F406240, 16 bytes long.
Data: <8n@oq > 38 6E 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002716F4066F0, 16 bytes long.
Data: < n@oq > 10 6E 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002716F406920, 16 bytes long.
Data: <èm@oq > E8 6D 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002716F406BA0, 16 bytes long.
Data: <Àm@oq > C0 6D 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002716F406970, 16 bytes long.
Data: <°S@oq > B0 53 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002716F4053B0, 40 bytes long.
Data: <pi@oq °u÷pq > 70 69 40 6F 71 02 00 00 B0 75 F7 70 71 02 00 00
{263} normal block at 0x000002716F406470, 16 bytes long.
Data: < m@oq > A0 6D 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002716F4064C0, 16 bytes long.
Data: <xm@oq > 78 6D 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002716F3FFCE0, 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 0x000002716F406B50, 16 bytes long.
Data: <Pm@oq > 50 6D 40 6F 71 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002716F406D50, 992 bytes long.
Data: <Pk@oq àü?oq > 50 6B 40 6F 71 02 00 00 E0 FC 3F 6F 71 02 00 00
{95} normal block at 0x000002716F4002E0, 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 0x000002716F3FE510, 16 bytes long.
Data: < ó>oq > 00 F3 3E 6F 71 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002716F3EF300, 40 bytes long.
Data: < å?oq à @oq > 10 E5 3F 6F 71 02 00 00 E0 02 40 6F 71 02 00 00
{72} normal block at 0x000002716F3FDB10, 16 bytes long.
Data: < êK3÷ > 80 EA 4B 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002716F3FE6A0, 16 bytes long.
Data: <@éK3÷ > 40 E9 4B 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002716F3FDF20, 16 bytes long.
Data: <øWH3÷ > F8 57 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002716F3FD750, 16 bytes long.
Data: <ØWH3÷ > D8 57 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002716F3FDAC0, 16 bytes long.
Data: <P H3÷ > 50 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002716F3FDB60, 16 bytes long.
Data: <0 H3÷ > 30 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002716F3FE600, 16 bytes long.
Data: <à H3÷ > E0 02 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002716F3FDA70, 16 bytes long.
Data: < H3÷ > 10 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002716F3FE1A0, 16 bytes long.
Data: <p H3÷ > 70 04 48 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002716F3FE470, 16 bytes long.
Data: < ÀF3÷ > 18 C0 46 33 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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