Task 38644008
| Name | shp2_A20_A03_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4075_9 |
| Workunit | 31589686 |
| Created | 8 May 2026, 1:02:59 UTC |
| Sent | 8 May 2026, 1:03:06 UTC |
| Report deadline | 13 May 2026, 1:03:06 UTC |
| Received | 8 May 2026, 2:03:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649655 |
| Run time | 58 min 35 sec |
| CPU time | 58 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 19,302.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 777.10 MB |
| Peak swap size | 10.04 GB |
| Peak disk usage | 2.82 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>
20:03:48 (5788): wrapper (7.9.26016): starting
20:03:48 (5788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A03_0.pdb
QB_A20_A03_0.xml
QB_A20_A03.inpcrd
QB_A20_A03_input.yaml
QB_A20_A03.pdb
QB_A20_A03.prmtop
QB_A20_A03_sys.xml
run.bat
run.sh
20:03:49 (5788): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:03:49 (5788): 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\25\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\25\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\25\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\25\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\25\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\25\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\25\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
21:01:40 (5788): C:/Windows/system32/cmd.exe exited; CPU time 3515.484375
21:01:40 (5788): app exit status: 0x16
21:01:40 (5788): 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: 50230221 bytes.
Dumping objects ->
{3835506} normal block at 0x000001D9C16B81A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835495} normal block at 0x000001D9C16B8130, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x000001D9C16B8210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835473} normal block at 0x000001D9C16B80C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835462} normal block at 0x000001D9C16B7F70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835431} normal block at 0x000001D9C35198B0, 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) : {3835418} normal block at 0x000001D9C16AD850, 8 bytes long.
Data: < ÓÁÙ > 00 00 D3 C1 D9 01 00 00
{3833951} normal block at 0x000001D9C16AE340, 8 bytes long.
Data: <àcWÃÙ > E0 63 57 C3 D9 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D9C16A57E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D9C16A3B70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001D9C16B9510, 16 bytes long.
Data: <È›kÁÙ > C8 9B 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D9C16B96F0, 16 bytes long.
Data: < ›kÁÙ > A0 9B 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D9C16B48D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001D9C16B8D90, 16 bytes long.
Data: <x›kÁÙ > 78 9B 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D9C16B8B10, 16 bytes long.
Data: <P›kÁÙ > 50 9B 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D9C16B8A70, 16 bytes long.
Data: <(›kÁÙ > 28 9B 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D9C16B92E0, 16 bytes long.
Data: < ›kÁÙ > 00 9B 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D9C16B7CD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001D9C16B96A0, 16 bytes long.
Data: < -jÁÙ > 08 2D 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D9C16B4870, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001D9C16B89D0, 16 bytes long.
Data: <à,jÁÙ > E0 2C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D9C16B9240, 16 bytes long.
Data: <¸,jÁÙ > B8 2C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D9C16B8C00, 16 bytes long.
Data: < ,jÁÙ > 90 2C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D9C16B8BB0, 16 bytes long.
Data: <h,jÁÙ > 68 2C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D9C16B8930, 16 bytes long.
Data: <@,jÁÙ > 40 2C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D9C16B8D40, 16 bytes long.
Data: < ,jÁÙ > 18 2C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D9C16B3CD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001D9C16B9100, 16 bytes long.
Data: <ð+jÁÙ > F0 2B 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D9C16A2BF0, 320 bytes long.
Data: < ‘kÁÙ Ð<kÁÙ > 00 91 6B C1 D9 01 00 00 D0 3C 6B C1 D9 01 00 00
{271} normal block at 0x000001D9C16B8DE0, 16 bytes long.
Data: <àškÁÙ > E0 9A 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D9C16B9470, 16 bytes long.
Data: <¸škÁÙ > B8 9A 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D9C16B3DF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001D9C16B9380, 16 bytes long.
Data: < škÁÙ > 90 9A 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D9C16B3F10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001D9C16B9560, 16 bytes long.
Data: <Ø kÁÙ > D8 99 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D9C16B9290, 16 bytes long.
Data: <° kÁÙ > B0 99 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D9C16B9060, 16 bytes long.
Data: < kÁÙ > 88 99 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D9C16B94C0, 16 bytes long.
Data: <` kÁÙ > 60 99 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D9C16B88E0, 16 bytes long.
Data: <8 kÁÙ > 38 99 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D9C16B91F0, 16 bytes long.
Data: < kÁÙ > 10 99 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D9C16B8ED0, 16 bytes long.
Data: <°}kÁÙ > B0 7D 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D9C16B7DB0, 40 bytes long.
Data: <ÐŽkÁÙ ° QÃÙ > D0 8E 6B C1 D9 01 00 00 B0 98 51 C3 D9 01 00 00
{257} normal block at 0x000001D9C16B91A0, 16 bytes long.
Data: <ð kÁÙ > F0 98 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D9C16B8AC0, 16 bytes long.
Data: <È kÁÙ > C8 98 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D9C16B4AB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001D9C16B9650, 16 bytes long.
Data: <  kÁÙ > A0 98 6B C1 D9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001D9C16B98A0, 992 bytes long.
Data: <P–kÁÙ °JkÁÙ > 50 96 6B C1 D9 01 00 00 B0 4A 6B C1 D9 01 00 00
{89} normal block at 0x000001D9C16B47B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001D9C16AD7B0, 16 bytes long.
Data: <pLjÁÙ > 70 4C 6A C1 D9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001D9C16A4C70, 40 bytes long.
Data: <°×jÁÙ °GkÁÙ > B0 D7 6A C1 D9 01 00 00 B0 47 6B C1 D9 01 00 00
{66} normal block at 0x000001D9C16AE570, 16 bytes long.
Data: < êpçö > 80 EA 70 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D9C16AE2F0, 16 bytes long.
Data: <@épçö > 40 E9 70 E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D9C16ADB70, 16 bytes long.
Data: <øWmçö > F8 57 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D9C16ADA80, 16 bytes long.
Data: <ØWmçö > D8 57 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D9C16ADA30, 16 bytes long.
Data: <P mçö > 50 04 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D9C16AD760, 16 bytes long.
Data: <0 mçö > 30 04 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D9C16AE020, 16 bytes long.
Data: <à mçö > E0 02 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D9C16AD9E0, 16 bytes long.
Data: < mçö > 10 04 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D9C16ADD50, 16 bytes long.
Data: <p mçö > 70 04 6D E7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D9C16ADFD0, 16 bytes long.
Data: < Àkçö > 18 C0 6B E7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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