Task 38615536
| Name | p38_2_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND5183_0 |
| Workunit | 31567835 |
| Created | 17 Apr 2026, 16:51:29 UTC |
| Sent | 17 Apr 2026, 17:21:52 UTC |
| Report deadline | 22 Apr 2026, 17:21:52 UTC |
| Received | 18 Apr 2026, 16:19:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 627984 |
| Run time | 3 hours 17 min 3 sec |
| CPU time | 3 hours 17 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,104.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 706.06 MB |
| Peak swap size | 14.34 GB |
| Peak disk usage | 2.99 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
16:12:24 (31272): wrapper (7.9.26016): starting
16:12:24 (31272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
16:12:27 (31272): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:12:27 (31272): 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\74\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\74\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\74\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\74\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\74\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\74\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\74\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\74\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\74\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\74\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\74\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
19:18:31 (31272): C:/Windows/system32/cmd.exe exited; CPU time 11823.156250
19:18:31 (31272): app exit status: 0x16
19:18:31 (31272): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 165676297 bytes.
Dumping objects ->
{3835297} normal block at 0x000001C52DEF19F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835286} normal block at 0x000001C52DEF16E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835275} normal block at 0x000001C52DEF13D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835264} normal block at 0x000001C52DEF17C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835253} normal block at 0x000001C52DEF1280, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835222} normal block at 0x000001C52E184840, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001C52E0D5E70, 180 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) : {3835208} normal block at 0x000001C52C321540, 8 bytes long.
Data: < -,Å > 00 00 2D 2C C5 01 00 00
{3834567} normal block at 0x000001C52E0D5AB0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000001C52C3218B0, 8 bytes long.
Data: <ð)2,Å > F0 29 32 2C C5 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001C52C321ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C52C30AB20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001C52C316F30, 16 bytes long.
Data: <822,Å > 38 32 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C52C316D00, 16 bytes long.
Data: < 22,Å > 10 32 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C52C31E650, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001C52C3173E0, 16 bytes long.
Data: <è12,Å > E8 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C52C317070, 16 bytes long.
Data: <À12,Å > C0 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C52C3177F0, 16 bytes long.
Data: < 12,Å > 98 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C52C3177A0, 16 bytes long.
Data: <p12,Å > 70 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C52C31BD20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001C52C317750, 16 bytes long.
Data: < Ê0,Å > 18 CA 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C52C31E170, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001C52C316A30, 16 bytes long.
Data: <ðÉ0,Å > F0 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C52C316C60, 16 bytes long.
Data: <ÈÉ0,Å > C8 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C52C316DF0, 16 bytes long.
Data: < É0,Å > A0 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C52C317390, 16 bytes long.
Data: <xÉ0,Å > 78 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C52C321A40, 16 bytes long.
Data: <PÉ0,Å > 50 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C52C3219F0, 16 bytes long.
Data: <(É0,Å > 28 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C52C31E710, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001C52C321720, 16 bytes long.
Data: < É0,Å > 00 C9 30 2C C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C52C30C900, 320 bytes long.
Data: < 2,Å ç1,Å > 20 17 32 2C C5 01 00 00 10 E7 31 2C C5 01 00 00
{267} normal block at 0x000001C52C321810, 16 bytes long.
Data: <P12,Å > 50 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C52C321860, 16 bytes long.
Data: <(12,Å > 28 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C52C31E6B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001C52C3216D0, 16 bytes long.
Data: < 12,Å > 00 31 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C52C31E3B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001C52C3215E0, 16 bytes long.
Data: <H02,Å > 48 30 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C52C321770, 16 bytes long.
Data: < 02,Å > 20 30 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C52C321360, 16 bytes long.
Data: <ø/2,Å > F8 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C52C321590, 16 bytes long.
Data: <Ð/2,Å > D0 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C52C3214F0, 16 bytes long.
Data: <¨/2,Å > A8 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C52C321310, 16 bytes long.
Data: <€/2,Å > 80 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C52C3219A0, 16 bytes long.
Data: <`»1,Å > 60 BB 31 2C C5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001C52C31BB60, 40 bytes long.
Data: <  2,Å @H .Å > A0 19 32 2C C5 01 00 00 40 48 18 2E C5 01 00 00
{253} normal block at 0x000001C52C321680, 16 bytes long.
Data: <`/2,Å > 60 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C52C3214A0, 16 bytes long.
Data: <8/2,Å > 38 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001C52C31E230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001C52C321900, 16 bytes long.
Data: < /2,Å > 10 2F 32 2C C5 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001C52C322F10, 992 bytes long.
Data: < 2,Å 0â1,Å > 00 19 32 2C C5 01 00 00 30 E2 31 2C C5 01 00 00
{85} normal block at 0x000001C52C31DCF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001C52C316C10, 16 bytes long.
Data: <л1,Š> D0 BB 31 2C C5 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001C52C31BBD0, 40 bytes long.
Data: < l1,Å ðÜ1,Å > 10 6C 31 2C C5 01 00 00 F0 DC 31 2C C5 01 00 00
{62} normal block at 0x000001C52C3170C0, 16 bytes long.
Data: <€êËÛ÷ > 80 EA CB DB F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C52C316EE0, 16 bytes long.
Data: <@éËÛ÷ > 40 E9 CB DB F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C52C316E90, 16 bytes long.
Data: <øWÈÛ÷ > F8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C52C317890, 16 bytes long.
Data: <ØWÈÛ÷ > D8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C52C3171B0, 16 bytes long.
Data: <P ÈÛ÷ > 50 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C52C316B20, 16 bytes long.
Data: <0 ÈÛ÷ > 30 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C52C316D50, 16 bytes long.
Data: <à ÈÛ÷ > E0 02 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C52C317610, 16 bytes long.
Data: < ÈÛ÷ > 10 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001C52C317430, 16 bytes long.
Data: <p ÈÛ÷ > 70 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001C52C3176B0, 16 bytes long.
Data: < ÀÆÛ÷ > 18 C0 C6 DB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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