Task 38608899
| Name | PTP1B_A01_A10_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND0710_1 |
| Workunit | 31556414 |
| Created | 14 Apr 2026, 19:21:43 UTC |
| Sent | 14 Apr 2026, 19:22:33 UTC |
| Report deadline | 19 Apr 2026, 19:22:33 UTC |
| Received | 14 Apr 2026, 20:34:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 592673 |
| Run time | 41 min 14 sec |
| CPU time | 38 min 30 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,994.97 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 547.31 MB |
| Peak swap size | 6.65 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
21:54:55 (10616): wrapper (7.9.26016): starting
21:54:55 (10616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
21:54:56 (10616): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:54:56 (10616): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\4\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
22:33:23 (10616): C:/Windows/system32/cmd.exe exited; CPU time 2310.187500
22:33:23 (10616): app exit status: 0x16
22:33:23 (10616): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 27558149 bytes.
Dumping objects ->
{3835326} normal block at 0x000001ADBD7C0FB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835315} normal block at 0x000001ADBD7C0A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835304} normal block at 0x000001ADBD7C0CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835293} normal block at 0x000001ADBD7C0F40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x000001ADBD7C15D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835251} normal block at 0x000001ADBD86F7F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835240} normal block at 0x000001ADBBD8E5F0, 200 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) : {3835237} normal block at 0x000001ADBBD8B250, 8 bytes long.
Data: < Ó»­ > 00 00 D3 BB AD 01 00 00
{3834587} normal block at 0x000001ADBBD8E4E0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001ADBBD8B930, 8 bytes long.
Data: < · ­ > 20 B7 90 BD AD 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001ADBBD95180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ADBBD7B640, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001ADBBD96C10, 16 bytes long.
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{288} normal block at 0x000001ADBBD96BC0, 16 bytes long.
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{287} normal block at 0x000001ADBBD924D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001ADBBD96B20, 16 bytes long.
Data: <hsÙ»­ > 68 73 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ADBBD96170, 16 bytes long.
Data: <@sÙ»­ > 40 73 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ADBBD96D00, 16 bytes long.
Data: < sÙ»­ > 18 73 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ADBBD96A80, 16 bytes long.
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{282} normal block at 0x000001ADBBD916E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001ADBBD96990, 16 bytes long.
Data: <Xû×»­ > 58 FB D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ADBBD91CF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001ADBBD96120, 16 bytes long.
Data: <0û×»­ > 30 FB D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ADBBD96FD0, 16 bytes long.
Data: < û×»­ > 08 FB D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ADBBD96B70, 16 bytes long.
Data: <àú×»­ > E0 FA D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ADBBD96D50, 16 bytes long.
Data: <¸ú×»­ > B8 FA D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ADBBD96F80, 16 bytes long.
Data: < ú×»­ > 90 FA D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ADBBD96940, 16 bytes long.
Data: <hú×»­ > 68 FA D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ADBBD91FF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001ADBBD960D0, 16 bytes long.
Data: <@ú×»­ > 40 FA D7 BB AD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ADBBD7FA40, 320 bytes long.
Data: <Ð`Ù»­ ð Ù»­ > D0 60 D9 BB AD 01 00 00 F0 1F D9 BB AD 01 00 00
{269} normal block at 0x000001ADBBD96530, 16 bytes long.
Data: <ÐrÙ»­ > D0 72 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ADBBD96300, 16 bytes long.
Data: <¨rÙ»­ > A8 72 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ADBBD92350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001ADBBD964E0, 16 bytes long.
Data: < rÙ»­ > 80 72 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ADBBD92410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001ADBBD968A0, 16 bytes long.
Data: <ÈqÙ»­ > C8 71 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001ADBBD96F30, 16 bytes long.
Data: < qÙ»­ > A0 71 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ADBBD968F0, 16 bytes long.
Data: <xqÙ»­ > 78 71 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ADBBD961C0, 16 bytes long.
Data: <PqÙ»­ > 50 71 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001ADBBD96850, 16 bytes long.
Data: <(qÙ»­ > 28 71 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ADBBD96800, 16 bytes long.
Data: < qÙ»­ > 00 71 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001ADBBD967B0, 16 bytes long.
Data: < Ù»­ > 80 19 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ADBBD91980, 40 bytes long.
Data: <°gÙ»­ ð÷† ­ > B0 67 D9 BB AD 01 00 00 F0 F7 86 BD AD 01 00 00
{255} normal block at 0x000001ADBBD96710, 16 bytes long.
Data: <àpÙ»­ > E0 70 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001ADBBD96490, 16 bytes long.
Data: <¸pÙ»­ > B8 70 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001ADBBD92230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001ADBBD96E90, 16 bytes long.
Data: < pÙ»­ > 90 70 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001ADBBD97090, 992 bytes long.
Data: < nÙ»­ 0"Ù»­ > 90 6E D9 BB AD 01 00 00 30 22 D9 BB AD 01 00 00
{87} normal block at 0x000001ADBBD92950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001ADBBD8BCF0, 16 bytes long.
Data: < Ù»­ > 20 15 D9 BB AD 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001ADBBD91520, 40 bytes long.
Data: <ð¼Ø»­ P)Ù»­ > F0 BC D8 BB AD 01 00 00 50 29 D9 BB AD 01 00 00
{64} normal block at 0x000001ADBBD8B0C0, 16 bytes long.
Data: < ê>%ö > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ADBBD8B160, 16 bytes long.
Data: <@é>%ö > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ADBBD8BE80, 16 bytes long.
Data: <øW;%ö > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ADBBD8B840, 16 bytes long.
Data: <ØW;%ö > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ADBBD8B5C0, 16 bytes long.
Data: <P ;%ö > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001ADBBD8B7F0, 16 bytes long.
Data: <0 ;%ö > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001ADBBD8B8E0, 16 bytes long.
Data: <à ;%ö > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001ADBBD8BFC0, 16 bytes long.
Data: < ;%ö > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001ADBBD8BC50, 16 bytes long.
Data: <p ;%ö > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001ADBBD8B340, 16 bytes long.
Data: < À9%ö > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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