Task 38643927
| Name | shp2_A11_A13_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2687_1 |
| Workunit | 31589647 |
| Created | 7 May 2026, 23:11:19 UTC |
| Sent | 7 May 2026, 23:11:26 UTC |
| Report deadline | 12 May 2026, 23:11:26 UTC |
| Received | 7 May 2026, 23:18:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648117 |
| Run time | 4 min 47 sec |
| CPU time | 3 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 32,128.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 718.38 MB |
| Peak swap size | 7.08 GB |
| Peak disk usage | 2.81 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>
01:12:49 (32124): wrapper (7.9.26016): starting
01:12:49 (32124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
01:12:51 (32124): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:12:51 (32124): 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 'E:\BOINC\data\slots\17\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 'E:\BOINC\data\slots\17\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 "E:\BOINC\data\slots\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\data\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\BOINC\data\slots\17\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
01:16:41 (32124): C:/Windows/system32/cmd.exe exited; CPU time 202.031250
01:16:41 (32124): app exit status: 0x16
01:16:41 (32124): called boinc_finish(195)
0 bytes in 0 Free Blocks.
380 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: 4783407 bytes.
Dumping objects ->
{3835308} normal block at 0x000001E972C7B2C0, 48 bytes long.
Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61
{3835297} normal block at 0x000001E9748D7CB0, 32 bytes long.
Data: <HOME=E:\BOINC\da> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61
{3835286} normal block at 0x000001E9748D7E30, 32 bytes long.
Data: <TMP=E:\BOINC\dat> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835275} normal block at 0x000001E9748D7A10, 32 bytes long.
Data: <TEMP=E:\BOINC\da> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61
{3835264} normal block at 0x000001E9748D7D10, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{3835233} normal block at 0x000001E972C7AED0, 48 bytes long.
Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61
{3835222} normal block at 0x000001E97489EF60, 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) : {3835219} normal block at 0x000001E972C4C600, 8 bytes long.
Data: < Âré > 00 00 C2 72 E9 01 00 00
{3834588} normal block at 0x000001E97489F6F0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833975} normal block at 0x000001E972C4C5B0, 8 bytes long.
Data: <ðÞÃré > F0 DE C3 72 E9 01 00 00
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001E972C463A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001E972C47A70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{303} normal block at 0x000001E972C57110, 16 bytes long.
Data: <¨tÅré > A8 74 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001E972C567B0, 16 bytes long.
Data: < tÅré > 80 74 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001E972C505A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{300} normal block at 0x000001E972C56DF0, 16 bytes long.
Data: <XtÅré > 58 74 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E972C56760, 16 bytes long.
Data: <0tÅré > 30 74 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E972C56620, 16 bytes long.
Data: < tÅré > 08 74 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E972C570C0, 16 bytes long.
Data: <àsÅré > E0 73 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E972C54C00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{295} normal block at 0x000001E972C56990, 16 bytes long.
Data: <HÍÃré > 48 CD C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E972C50780, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{293} normal block at 0x000001E972C563A0, 16 bytes long.
Data: < ÍÃré > 20 CD C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E972C565D0, 16 bytes long.
Data: <øÌÃré > F8 CC C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E972C56350, 16 bytes long.
Data: <ÐÌÃré > D0 CC C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E972C56490, 16 bytes long.
Data: <¨ÌÃré > A8 CC C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E972C56BC0, 16 bytes long.
Data: < ÌÃré > 80 CC C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E972C57070, 16 bytes long.
Data: <XÌÃré > 58 CC C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E972C4FCA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{285} normal block at 0x000001E972C56440, 16 bytes long.
Data: <0ÌÃré > 30 CC C3 72 E9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E972C3CC30, 320 bytes long.
Data: <@dÅré  üÄré > 40 64 C5 72 E9 01 00 00 A0 FC C4 72 E9 01 00 00
{283} normal block at 0x000001E972C56B70, 16 bytes long.
Data: <ÀsÅré > C0 73 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E972C56710, 16 bytes long.
Data: < sÅré > 98 73 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E972C50120, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{280} normal block at 0x000001E972C56B20, 16 bytes long.
Data: <psÅré > 70 73 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E972C4FD00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{278} normal block at 0x000001E972C56AD0, 16 bytes long.
Data: <¸rÅré > B8 72 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E972C563F0, 16 bytes long.
Data: < rÅré > 90 72 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E972C56580, 16 bytes long.
Data: <hrÅré > 68 72 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E972C56D50, 16 bytes long.
Data: <@rÅré > 40 72 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E972C56A30, 16 bytes long.
Data: < rÅré > 18 72 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E972C56210, 16 bytes long.
Data: <ðqÅré > F0 71 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E972C566C0, 16 bytes long.
Data: <`IÅré > 60 49 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E972C54960, 40 bytes long.
Data: <ÀfÅré ЮÇré > C0 66 C5 72 E9 01 00 00 D0 AE C7 72 E9 01 00 00
{269} normal block at 0x000001E972C57020, 16 bytes long.
Data: <ÐqÅré > D0 71 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E972C56300, 16 bytes long.
Data: <¨qÅré > A8 71 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E972C4FB20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{266} normal block at 0x000001E972C56530, 16 bytes long.
Data: < qÅré > 80 71 C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E972C57180, 992 bytes long.
Data: <0eÅré ûÄré > 30 65 C5 72 E9 01 00 00 20 FB C4 72 E9 01 00 00
{101} normal block at 0x000001E972C4FF40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{100} normal block at 0x000001E972C4C2E0, 16 bytes long.
Data: < KÅré > 20 4B C5 72 E9 01 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001E972C54B20, 40 bytes long.
Data: <àÂÄré @ Äré > E0 C2 C4 72 E9 01 00 00 40 FF C4 72 E9 01 00 00
{78} normal block at 0x000001E972C4C3D0, 16 bytes long.
Data: < ê~V÷ > 80 EA 7E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001E972C4BAC0, 16 bytes long.
Data: <@é~V÷ > 40 E9 7E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001E972C4BC00, 16 bytes long.
Data: <øW{V÷ > F8 57 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E972C4BC50, 16 bytes long.
Data: <ØW{V÷ > D8 57 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E972C4BE30, 16 bytes long.
Data: <P {V÷ > 50 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E972C4C380, 16 bytes long.
Data: <0 {V÷ > 30 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E972C4C330, 16 bytes long.
Data: <à {V÷ > E0 02 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E972C4BB10, 16 bytes long.
Data: < {V÷ > 10 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E972C4C7E0, 16 bytes long.
Data: <p {V÷ > 70 04 7B 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E972C4B9D0, 16 bytes long.
Data: < ÀyV÷ > 18 C0 79 56 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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