Task 38620009
| Name | hif2a_2_A12_A23_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND9840_0 |
| Workunit | 31571292 |
| Created | 19 Apr 2026, 4:13:45 UTC |
| Sent | 19 Apr 2026, 4:13:52 UTC |
| Report deadline | 24 Apr 2026, 4:13:52 UTC |
| Received | 19 Apr 2026, 6:08:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631893 |
| Run time | 1 hours 48 min 37 sec |
| CPU time | 1 hours 42 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,675.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 472.25 MB |
| Peak swap size | 9.48 GB |
| Peak disk usage | 2.88 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>
23:19:29 (16744): wrapper (7.9.26016): starting
23:19:29 (16744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
23:19:30 (16744): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:19:30 (16744): 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
01:06:53 (16744): C:/Windows/system32/cmd.exe exited; CPU time 6151.218750
01:06:53 (16744): app exit status: 0x16
01:06:53 (16744): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 99794949 bytes.
Dumping objects ->
{3835440} normal block at 0x000001BC9C285D40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000001BC9C285BF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835418} normal block at 0x000001BC9C285B80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835407} normal block at 0x000001BC9C285B10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835396} normal block at 0x000001BC9C2859C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835365} normal block at 0x000001BC9DFFA990, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835352} normal block at 0x000001BC9C27E0A0, 8 bytes long.
Data: < !œ¼ > 00 00 21 9C BC 01 00 00
{3833963} normal block at 0x000001BC9C27DD30, 8 bytes long.
Data: < Y ž¼ > A0 59 05 9E BC 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001BC9C271200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BC9C272DA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001BC9C286650, 16 bytes long.
Data: < v(œ¼ > 18 76 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001BC9C286420, 16 bytes long.
Data: <ðu(œ¼ > F0 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BC9C2801F0, 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 0x000001BC9C287140, 16 bytes long.
Data: <Èu(œ¼ > C8 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BC9C2870F0, 16 bytes long.
Data: < u(œ¼ > A0 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BC9C286A60, 16 bytes long.
Data: <xu(œ¼ > 78 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BC9C2865B0, 16 bytes long.
Data: <Pu(œ¼ > 50 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BC9C285E20, 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 0x000001BC9C2868D0, 16 bytes long.
Data: <hù&œ¼ > 68 F9 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BC9C280190, 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 0x000001BC9C286740, 16 bytes long.
Data: <@ù&œ¼ > 40 F9 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BC9C286D80, 16 bytes long.
Data: < ù&œ¼ > 18 F9 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BC9C2870A0, 16 bytes long.
Data: <ðø&œ¼ > F0 F8 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BC9C286E70, 16 bytes long.
Data: <Èø&œ¼ > C8 F8 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BC9C287050, 16 bytes long.
Data: < ø&œ¼ > A0 F8 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BC9C286560, 16 bytes long.
Data: <xø&œ¼ > 78 F8 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BC9C280850, 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 0x000001BC9C286CE0, 16 bytes long.
Data: <Pø&œ¼ > 50 F8 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BC9C26F850, 320 bytes long.
Data: <àl(œ¼ P (œ¼ > E0 6C 28 9C BC 01 00 00 50 08 28 9C BC 01 00 00
{277} normal block at 0x000001BC9C286D30, 16 bytes long.
Data: <0u(œ¼ > 30 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BC9C286380, 16 bytes long.
Data: < u(œ¼ > 08 75 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BC9C280D90, 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 0x000001BC9C2869C0, 16 bytes long.
Data: <àt(œ¼ > E0 74 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BC9C2803D0, 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 0x000001BC9C2863D0, 16 bytes long.
Data: <(t(œ¼ > 28 74 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BC9C286DD0, 16 bytes long.
Data: < t(œ¼ > 00 74 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BC9C286970, 16 bytes long.
Data: <Øs(œ¼ > D8 73 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BC9C286790, 16 bytes long.
Data: <°s(œ¼ > B0 73 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BC9C287000, 16 bytes long.
Data: < s(œ¼ > 88 73 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BC9C286E20, 16 bytes long.
Data: <`s(œ¼ > 60 73 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BC9C286FB0, 16 bytes long.
Data: <°](œ¼ > B0 5D 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BC9C285DB0, 40 bytes long.
Data: <°o(œ¼ ©ÿ ¼ > B0 6F 28 9C BC 01 00 00 90 A9 FF 9D BC 01 00 00
{263} normal block at 0x000001BC9C286330, 16 bytes long.
Data: <@s(œ¼ > 40 73 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BC9C286AB0, 16 bytes long.
Data: < s(œ¼ > 18 73 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BC9C2807F0, 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 0x000001BC9C286920, 16 bytes long.
Data: <ðr(œ¼ > F0 72 28 9C BC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BC9C2872F0, 992 bytes long.
Data: < i(œ¼ ð (œ¼ > 20 69 28 9C BC 01 00 00 F0 07 28 9C BC 01 00 00
{95} normal block at 0x000001BC9C280F70, 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 0x000001BC9C27DB00, 16 bytes long.
Data: <@Ú&œ¼ > 40 DA 26 9C BC 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001BC9C26DA40, 40 bytes long.
Data: < Û'œ¼ p (œ¼ > 00 DB 27 9C BC 01 00 00 70 0F 28 9C BC 01 00 00
{72} normal block at 0x000001BC9C27E7D0, 16 bytes long.
Data: < ê ÷ > 80 EA 00 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BC9C27E8C0, 16 bytes long.
Data: <@é ÷ > 40 E9 00 98 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BC9C27E000, 16 bytes long.
Data: <øWý—÷ > F8 57 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BC9C27DC40, 16 bytes long.
Data: <ØWý—÷ > D8 57 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BC9C27DC90, 16 bytes long.
Data: <P ý—÷ > 50 04 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BC9C27E230, 16 bytes long.
Data: <0 ý—÷ > 30 04 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BC9C27DFB0, 16 bytes long.
Data: <à ý—÷ > E0 02 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BC9C27E5A0, 16 bytes long.
Data: < ý—÷ > 10 04 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001BC9C27E410, 16 bytes long.
Data: <p ý—÷ > 70 04 FD 97 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BC9C27E1E0, 16 bytes long.
Data: < Àû—÷ > 18 C0 FB 97 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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