Task 38620226
| Name | HIF2A_2_A20_A33_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4697_0 |
| Workunit | 31571482 |
| Created | 19 Apr 2026, 6:49:35 UTC |
| Sent | 19 Apr 2026, 6:49:39 UTC |
| Report deadline | 24 Apr 2026, 6:49:39 UTC |
| Received | 19 Apr 2026, 8:44:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 636922 |
| Run time | 1 hours 54 min 42 sec |
| CPU time | 1 hours 55 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,984.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 447.86 MB |
| Peak swap size | 12.48 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:50:22 (18980): wrapper (7.9.26016): starting
02:50:22 (18980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
02:50:23 (18980): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:50:23 (18980): 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
04:43:06 (18980): C:/Windows/system32/cmd.exe exited; CPU time 6916.000000
04:43:06 (18980): app exit status: 0x16
04:43:06 (18980): 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: 119256211 bytes.
Dumping objects ->
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Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835583} normal block at 0x0000016905E708B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835572} normal block at 0x0000016905E71410, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835561} normal block at 0x0000016905E70DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835550} normal block at 0x0000016905E70AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835519} normal block at 0x0000016905F6FDC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x0000016905F87230, 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) : {3835505} normal block at 0x000001690426F120, 8 bytes long.
Data: < i > 00 00 1F 04 69 01 00 00
{3834715} normal block at 0x0000016905F87700, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x000001690426F0D0, 8 bytes long.
Data: < 1) i > 00 31 29 04 69 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001690425E440, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000016904259000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001690426EE50, 16 bytes long.
Data: < ö& i > 98 F6 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001690426EDB0, 16 bytes long.
Data: <pö& i > 70 F6 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000169042691D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001690426E400, 16 bytes long.
Data: <Hö& i > 48 F6 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001690426E3B0, 16 bytes long.
Data: < ö& i > 20 F6 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001690426ED60, 16 bytes long.
Data: <øõ& i > F8 F5 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001690426ED10, 16 bytes long.
Data: <Ðõ& i > D0 F5 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001690426A7E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001690426F080, 16 bytes long.
Data: <ø§% i > F8 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000169042696B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001690426ECC0, 16 bytes long.
Data: <Ч% i > D0 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001690426E950, 16 bytes long.
Data: <¨§% i > A8 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001690426E8B0, 16 bytes long.
Data: < §% i > 80 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001690426EC70, 16 bytes long.
Data: <X§% i > 58 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001690426E590, 16 bytes long.
Data: <0§% i > 30 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001690426EC20, 16 bytes long.
Data: < §% i > 08 A7 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016904268ED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001690426E770, 16 bytes long.
Data: <à¦% i > E0 A6 25 04 69 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001690425A6E0, 320 bytes long.
Data: <pç& i ÐŽ& i > 70 E7 26 04 69 01 00 00 D0 8E 26 04 69 01 00 00
{280} normal block at 0x000001690426F300, 16 bytes long.
Data: <°õ& i > B0 F5 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001690426EE00, 16 bytes long.
Data: < õ& i > 88 F5 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016904269B30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001690426EEA0, 16 bytes long.
Data: <`õ& i > 60 F5 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016904268FF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001690426EBD0, 16 bytes long.
Data: <¨ô& i > A8 F4 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001690426EB30, 16 bytes long.
Data: < ô& i > 80 F4 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001690426EAE0, 16 bytes long.
Data: <Xô& i > 58 F4 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001690426EA90, 16 bytes long.
Data: <0ô& i > 30 F4 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001690426EA40, 16 bytes long.
Data: < ô& i > 08 F4 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001690426E9F0, 16 bytes long.
Data: <àó& i > E0 F3 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001690426F030, 16 bytes long.
Data: <°¥& i > B0 A5 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001690426A5B0, 40 bytes long.
Data: <0ð& i Àýö i > 30 F0 26 04 69 01 00 00 C0 FD F6 05 69 01 00 00
{266} normal block at 0x000001690426E9A0, 16 bytes long.
Data: <Àó& i > C0 F3 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001690426E720, 16 bytes long.
Data: < ó& i > 98 F3 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000169042690B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001690426E540, 16 bytes long.
Data: <pó& i > 70 F3 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001690426F370, 992 bytes long.
Data: <@å& i ° & i > 40 E5 26 04 69 01 00 00 B0 90 26 04 69 01 00 00
{98} normal block at 0x00000169042694D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001690425BA70, 16 bytes long.
Data: < §& i > 00 A7 26 04 69 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001690426A700, 40 bytes long.
Data: <pº% i Д& i > 70 BA 25 04 69 01 00 00 D0 94 26 04 69 01 00 00
{75} normal block at 0x000001690425C830, 16 bytes long.
Data: < ê0 ÷ > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001690425BED0, 16 bytes long.
Data: <@é0 ÷ > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001690425C5B0, 16 bytes long.
Data: <øW- ÷ > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001690425C290, 16 bytes long.
Data: <ØW- ÷ > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001690425C330, 16 bytes long.
Data: <P - ÷ > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001690425C6A0, 16 bytes long.
Data: <0 - ÷ > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001690425BE80, 16 bytes long.
Data: <à - ÷ > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001690425C380, 16 bytes long.
Data: < - ÷ > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001690425C240, 16 bytes long.
Data: <p - ÷ > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001690425BCF0, 16 bytes long.
Data: < À+ ÷ > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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