Task 38643063
| Name | shp2_A07_A24_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9684_1 |
| Workunit | 31589623 |
| Created | 7 May 2026, 10:41:29 UTC |
| Sent | 7 May 2026, 10:41:31 UTC |
| Report deadline | 12 May 2026, 10:41:31 UTC |
| Received | 7 May 2026, 10:53:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 622998 |
| Run time | 10 min 39 sec |
| CPU time | 6 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,310.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 855.43 MB |
| Peak swap size | 5.48 GB |
| Peak disk usage | 4.14 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>
05:45:15 (3564): wrapper (7.9.26016): starting
05:45:15 (3564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
05:45:17 (3564): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:45:17 (3564): 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
05:52:18 (3564): C:/Windows/system32/cmd.exe exited; CPU time 399.828125
05:52:18 (3564): app exit status: 0x16
05:52:18 (3564): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 5255784 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
{3835215} normal block at 0x000001DEE6ADDEA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001DEE6ADDB20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835193} normal block at 0x000001DEE6ADD500, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835182} normal block at 0x000001DEE6ADD7A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835151} normal block at 0x000001DEEA0669E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835140} normal block at 0x000001DEEA07C220, 85 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) : {3835137} normal block at 0x000001DEE6AD79B0, 8 bytes long.
Data: < ùæÞ > 00 00 F9 E6 DE 01 00 00
{3834541} normal block at 0x000001DEEA07C0E0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001DEE6AD6FB0, 8 bytes long.
Data: <À§±æÞ > C0 A7 B1 E6 DE 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DEE6ACCAD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DEE6AC6460, 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 0x000001DEE6AD74B0, 16 bytes long.
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{293} normal block at 0x000001DEE6AD7730, 16 bytes long.
Data: <Я­æÞ > D0 AF AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DEE6AD54A0, 32 bytes long.
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{291} normal block at 0x000001DEE6AD76E0, 16 bytes long.
Data: <¨¯­æÞ > A8 AF AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001DEE6AD7190, 16 bytes long.
Data: < ¯­æÞ > 80 AF AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DEE6AD7140, 16 bytes long.
Data: <X¯­æÞ > 58 AF AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001DEE6AD71E0, 16 bytes long.
Data: <0¯­æÞ > 30 AF AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001DEE6AD3CF0, 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 0x000001DEE6AD7640, 16 bytes long.
Data: <ب­æÞ > D8 A8 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DEE6AD5380, 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 0x000001DEE6AD70F0, 16 bytes long.
Data: <°¨­æÞ > B0 A8 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001DEE6AD7280, 16 bytes long.
Data: < ¨­æÞ > 88 A8 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001DEE6AD75F0, 16 bytes long.
Data: <`¨­æÞ > 60 A8 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001DEE6AD75A0, 16 bytes long.
Data: <8¨­æÞ > 38 A8 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001DEE6AD6F10, 16 bytes long.
Data: < ¨­æÞ > 10 A8 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001DEE6AD7550, 16 bytes long.
Data: <觭æÞ > E8 A7 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001DEE6AD4D80, 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 0x000001DEE6AD73C0, 16 bytes long.
Data: <À§­æÞ > C0 A7 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DEE6ADA7C0, 320 bytes long.
Data: <Às­æÞ M­æÞ > C0 73 AD E6 DE 01 00 00 80 4D AD E6 DE 01 00 00
{274} normal block at 0x000001DEE6AD7CD0, 16 bytes long.
Data: < ¯­æÞ > 10 AF AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001DEE6AD6EC0, 16 bytes long.
Data: <è®­æÞ > E8 AE AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001DEE6AD5B00, 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 0x000001DEE6AD7320, 16 bytes long.
Data: <À®­æÞ > C0 AE AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001DEE6AD55C0, 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 0x000001DEE6AD6E70, 16 bytes long.
Data: < ®­æÞ > 08 AE AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DEE6AD7AF0, 16 bytes long.
Data: <à­­æÞ > E0 AD AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001DEE6AD7A00, 16 bytes long.
Data: <¸­­æÞ > B8 AD AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DEE6AD7690, 16 bytes long.
Data: < ­­æÞ > 90 AD AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001DEE6AD70A0, 16 bytes long.
Data: <h­­æÞ > 68 AD AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001DEE6AD7D20, 16 bytes long.
Data: <@­­æÞ > 40 AD AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001DEE6AD7B90, 16 bytes long.
Data: < ?­æÞ > 20 3F AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001DEE6AD3F20, 40 bytes long.
Data: < {­æÞ ài êÞ > 90 7B AD E6 DE 01 00 00 E0 69 06 EA DE 01 00 00
{260} normal block at 0x000001DEE6AD7960, 16 bytes long.
Data: < ­­æÞ > 20 AD AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001DEE6AD7050, 16 bytes long.
Data: <ø¬­æÞ > F8 AC AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001DEE6AD4F60, 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 0x000001DEE6AD7910, 16 bytes long.
Data: <Ь­æÞ > D0 AC AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001DEE6ADACD0, 992 bytes long.
Data: < y­æÞ `O­æÞ > 10 79 AD E6 DE 01 00 00 60 4F AD E6 DE 01 00 00
{92} normal block at 0x000001DEE6AD5500, 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 0x000001DEE6AD7A50, 16 bytes long.
Data: <à@­æÞ > E0 40 AD E6 DE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001DEE6AD40E0, 40 bytes long.
Data: <Pz­æÞ U­æÞ > 50 7A AD E6 DE 01 00 00 00 55 AD E6 DE 01 00 00
{69} normal block at 0x000001DEE6ACDFE0, 16 bytes long.
Data: < êáå÷ > 80 EA E1 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DEE6ACDE50, 16 bytes long.
Data: <@éáå÷ > 40 E9 E1 E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DEE6ACDE00, 16 bytes long.
Data: <øWÞå÷ > F8 57 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001DEE6ACD220, 16 bytes long.
Data: <ØWÞå÷ > D8 57 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001DEE6ACDDB0, 16 bytes long.
Data: <P Þå÷ > 50 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001DEE6ACDD60, 16 bytes long.
Data: <0 Þå÷ > 30 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001DEE6ACDD10, 16 bytes long.
Data: <à Þå÷ > E0 02 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001DEE6ACD450, 16 bytes long.
Data: < Þå÷ > 10 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001DEE6ACD400, 16 bytes long.
Data: <p Þå÷ > 70 04 DE E5 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001DEE6ACDCC0, 16 bytes long.
Data: < ÀÜå÷ > 18 C0 DC E5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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