Task 38644081
| Name | shp2_A04_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3947_3 |
| Workunit | 31589604 |
| Created | 8 May 2026, 3:09:54 UTC |
| Sent | 8 May 2026, 3:10:01 UTC |
| Report deadline | 13 May 2026, 3:10:01 UTC |
| Received | 8 May 2026, 6:39:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 613630 |
| Run time | 29 min 55 sec |
| CPU time | 24 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 53,036.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 780.16 MB |
| Peak swap size | 7.42 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:09:04 (15380): wrapper (7.9.26016): starting
23:09:04 (15380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
23:09:06 (15380): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:09:06 (15380): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
23:38:04 (15380): C:/Windows/system32/cmd.exe exited; CPU time 1477.031250
23:38:04 (15380): app exit status: 0x16
23:38:04 (15380): called boinc_finish(195)
0 bytes in 0 Free Blocks.
566 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: 22453845 bytes.
Dumping objects ->
{3835649} normal block at 0x00000243DB658910, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835638} normal block at 0x00000243D9822590, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835627} normal block at 0x00000243D9822520, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835616} normal block at 0x00000243D9822360, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835605} normal block at 0x00000243D98222F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835574} normal block at 0x00000243DB5BB000, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x00000243DB530490, 155 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) : {3835560} normal block at 0x00000243D981AC30, 8 bytes long.
Data: < ÍÙC > 00 00 CD D9 43 02 00 00
{3834734} normal block at 0x00000243DB530730, 155 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 0x00000243D981A910, 8 bytes long.
Data: <Ð iÛC > D0 02 69 DB 43 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000243D981E310, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000243D98155C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <ðC‚ÙC > F0 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000243D981CC60, 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 0x00000243D9823590, 16 bytes long.
Data: <ÈC‚ÙC > C8 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000243D98234F0, 16 bytes long.
Data: < C‚ÙC > A0 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000243D9823A90, 16 bytes long.
Data: <xC‚ÙC > 78 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000243D9824030, 16 bytes long.
Data: <PC‚ÙC > 50 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000243D98223D0, 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 0x00000243D9823540, 16 bytes long.
Data: <(ð ÙC > 28 F0 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000243D981C300, 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 0x00000243D9823CC0, 16 bytes long.
Data: < ð ÙC > 00 F0 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000243D9823E00, 16 bytes long.
Data: <Øï ÙC > D8 EF 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000243D9823DB0, 16 bytes long.
Data: <°ï ÙC > B0 EF 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000243D9823400, 16 bytes long.
Data: < ï ÙC > 88 EF 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000243D9823630, 16 bytes long.
Data: <`ï ÙC > 60 EF 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000243D9823950, 16 bytes long.
Data: <8ï ÙC > 38 EF 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000243D981C060, 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 0x00000243D98234A0, 16 bytes long.
Data: < ï ÙC > 10 EF 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000243D980EF10, 320 bytes long.
Data: < 4‚ÙC `À ÙC > A0 34 82 D9 43 02 00 00 60 C0 81 D9 43 02 00 00
{277} normal block at 0x00000243D9823D10, 16 bytes long.
Data: <0C‚ÙC > 30 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000243D9823130, 16 bytes long.
Data: < C‚ÙC > 08 43 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000243D981CC00, 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 0x00000243D98233B0, 16 bytes long.
Data: <àB‚ÙC > E0 42 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000243D981BEE0, 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 0x00000243D9823D60, 16 bytes long.
Data: <(B‚ÙC > 28 42 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000243D9823310, 16 bytes long.
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{270} normal block at 0x00000243D9823F90, 16 bytes long.
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{269} normal block at 0x00000243D9823810, 16 bytes long.
Data: <°A‚ÙC > B0 41 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000243D9823EA0, 16 bytes long.
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{267} normal block at 0x00000243D9823720, 16 bytes long.
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{265} normal block at 0x00000243D9823180, 16 bytes long.
Data: <P'‚ÙC > 50 27 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000243D9822750, 40 bytes long.
Data: < 1‚ÙC °[ÛC > 80 31 82 D9 43 02 00 00 00 B0 5B DB 43 02 00 00
{263} normal block at 0x00000243D9823EF0, 16 bytes long.
Data: <@A‚ÙC > 40 41 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000243D9823220, 16 bytes long.
Data: < A‚ÙC > 18 41 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000243D981C240, 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 0x00000243D98232C0, 16 bytes long.
Data: <ð@‚ÙC > F0 40 82 D9 43 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000243D98240F0, 992 bytes long.
Data: <À2‚ÙC @Â ÙC > C0 32 82 D9 43 02 00 00 40 C2 81 D9 43 02 00 00
{95} normal block at 0x00000243D981C780, 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 0x00000243D981ADC0, 16 bytes long.
Data: <à ÙC > E0 C2 80 D9 43 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000243D980C2E0, 40 bytes long.
Data: <À­ ÙC Ç ÙC > C0 AD 81 D9 43 02 00 00 80 C7 81 D9 43 02 00 00
{72} normal block at 0x00000243D981AB90, 16 bytes long.
Data: < ê);÷ > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000243D981A410, 16 bytes long.
Data: <@é);÷ > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000243D981A6E0, 16 bytes long.
Data: <øW&;÷ > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000243D981AD70, 16 bytes long.
Data: <ØW&;÷ > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000243D981A370, 16 bytes long.
Data: <P &;÷ > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000243D981AD20, 16 bytes long.
Data: <0 &;÷ > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000243D981AB40, 16 bytes long.
Data: <à &;÷ > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000243D981AAF0, 16 bytes long.
Data: < &;÷ > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000243D981A3C0, 16 bytes long.
Data: <p &;÷ > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000243D9819F60, 16 bytes long.
Data: < À$;÷ > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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