Task 38643452
| Name | shp2_A01_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6696_3 |
| Workunit | 31589594 |
| Created | 7 May 2026, 14:23:51 UTC |
| Sent | 7 May 2026, 14:23:54 UTC |
| Report deadline | 12 May 2026, 14:23:54 UTC |
| Received | 7 May 2026, 14:51:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649352 |
| Run time | 25 min 27 sec |
| CPU time | 18 min 29 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,126.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 778.79 MB |
| Peak swap size | 13.08 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>
08:25:25 (15336): wrapper (7.9.26016): starting
08:25:25 (15336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
08:25:28 (15336): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:25:28 (15336): 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\32\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\32\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\32\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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\32\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\32\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
08:49:25 (15336): C:/Windows/system32/cmd.exe exited; CPU time 1109.140625
08:49:25 (15336): app exit status: 0x16
08:49:25 (15336): 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: 27042625 bytes.
Dumping objects ->
{3835221} normal block at 0x000001DE69989D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835210} normal block at 0x000001DE67BA3D00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835199} normal block at 0x000001DE67BA3C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835188} normal block at 0x000001DE67BA3980, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835177} normal block at 0x000001DE67BA3910, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835146} normal block at 0x000001DE69978150, 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) : {3835133} normal block at 0x000001DE67B9DB40, 8 bytes long.
Data: < oiÞ > 00 00 6F 69 DE 01 00 00
{3833957} normal block at 0x000001DE67B9D8C0, 8 bytes long.
Data: <pÖ¸gÞ > 70 D6 B8 67 DE 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DE67B91470, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DE67B91BF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001DE67BA4650, 16 bytes long.
Data: <¸VºgÞ > B8 56 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001DE67BA4510, 16 bytes long.
Data: < VºgÞ > 90 56 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DE67BA0CD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001DE67BA4740, 16 bytes long.
Data: <hVºgÞ > 68 56 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DE67BA4E20, 16 bytes long.
Data: <@VºgÞ > 40 56 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DE67BA4600, 16 bytes long.
Data: < VºgÞ > 18 56 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DE67BA4FB0, 16 bytes long.
Data: <ðUºgÞ > F0 55 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DE67BA39F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001DE67BA4DD0, 16 bytes long.
Data: <¸ ¹gÞ > B8 06 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DE67BA1570, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001DE67BA51E0, 16 bytes long.
Data: < ¹gÞ > 90 06 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DE67BA5140, 16 bytes long.
Data: <h ¹gÞ > 68 06 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DE67BA45B0, 16 bytes long.
Data: <@ ¹gÞ > 40 06 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DE67BA4560, 16 bytes long.
Data: < ¹gÞ > 18 06 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DE67BA4EC0, 16 bytes long.
Data: <ð ¹gÞ > F0 05 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DE67BA5050, 16 bytes long.
Data: <È ¹gÞ > C8 05 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DE67BA0D30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001DE67BA46F0, 16 bytes long.
Data: <  ¹gÞ > A0 05 B9 67 DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DE67B905A0, 320 bytes long.
Data: <ðFºgÞ 0 ºgÞ > F0 46 BA 67 DE 01 00 00 30 0D BA 67 DE 01 00 00
{274} normal block at 0x000001DE67BA4F10, 16 bytes long.
Data: <ÐUºgÞ > D0 55 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DE67BA49C0, 16 bytes long.
Data: <¨UºgÞ > A8 55 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DE67BA0970, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001DE67BA4D80, 16 bytes long.
Data: < UºgÞ > 80 55 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DE67BA14B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001DE67BA43D0, 16 bytes long.
Data: <ÈTºgÞ > C8 54 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DE67BA4F60, 16 bytes long.
Data: < TºgÞ > A0 54 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DE67BA4C90, 16 bytes long.
Data: <xTºgÞ > 78 54 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DE67BA50F0, 16 bytes long.
Data: <PTºgÞ > 50 54 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DE67BA52D0, 16 bytes long.
Data: <(TºgÞ > 28 54 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DE67BA47E0, 16 bytes long.
Data: < TºgÞ > 00 54 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DE67BA4D30, 16 bytes long.
Data: <`:ºgÞ > 60 3A BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DE67BA3A60, 40 bytes long.
Data: <0MºgÞ P —iÞ > 30 4D BA 67 DE 01 00 00 50 81 97 69 DE 01 00 00
{260} normal block at 0x000001DE67BA4C40, 16 bytes long.
Data: <àSºgÞ > E0 53 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DE67BA5000, 16 bytes long.
Data: <¸SºgÞ > B8 53 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DE67BA0B50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001DE67BA4B50, 16 bytes long.
Data: < SºgÞ > 90 53 BA 67 DE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DE67BA5390, 992 bytes long.
Data: <PKºgÞ P ºgÞ > 50 4B BA 67 DE 01 00 00 50 0B BA 67 DE 01 00 00
{92} normal block at 0x000001DE67BA0A90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001DE67B9D7D0, 16 bytes long.
Data: <àŸgÞ > E0 C5 B8 67 DE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001DE67B8C5E0, 40 bytes long.
Data: <Ð×¹gÞ ºgÞ > D0 D7 B9 67 DE 01 00 00 90 0A BA 67 DE 01 00 00
{69} normal block at 0x000001DE67B9DDC0, 16 bytes long.
Data: < ê‡Ê÷ > 80 EA 87 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DE67B9D4B0, 16 bytes long.
Data: <@é‡Ê÷ > 40 E9 87 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DE67B9DC30, 16 bytes long.
Data: <øW„Ê÷ > F8 57 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DE67B9D550, 16 bytes long.
Data: <ØW„Ê÷ > D8 57 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DE67B9CF60, 16 bytes long.
Data: <P „Ê÷ > 50 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DE67B9DA00, 16 bytes long.
Data: <0 „Ê÷ > 30 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DE67B9DA50, 16 bytes long.
Data: <à „Ê÷ > E0 02 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DE67B9D5F0, 16 bytes long.
Data: < „Ê÷ > 10 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DE67B9D690, 16 bytes long.
Data: <p „Ê÷ > 70 04 84 CA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DE67B9D910, 16 bytes long.
Data: < À‚Ê÷ > 18 C0 82 CA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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