Task 38643672
| Name | shp2_A20_A09_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5018_3 |
| Workunit | 31589693 |
| Created | 7 May 2026, 17:17:50 UTC |
| Sent | 7 May 2026, 17:17:51 UTC |
| Report deadline | 12 May 2026, 17:17:51 UTC |
| Received | 7 May 2026, 17:55:39 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 600116 |
| Run time | 10 min 34 sec |
| CPU time | 7 min 26 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,340.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 801.25 MB |
| Peak swap size | 3.87 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:45:04 (1464): wrapper (7.9.26016): starting
00:45:04 (1464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
00:45:08 (1464): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:45:08 (1464): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
00:53:32 (1464): C:/Windows/system32/cmd.exe exited; CPU time 446.687500
00:53:32 (1464): app exit status: 0x16
00:53:32 (1464): called boinc_finish(195)
0 bytes in 0 Free Blocks.
428 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: 6257652 bytes.
Dumping objects ->
{3835213} normal block at 0x00000180AC2F0DF0, 48 bytes long.
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{3835202} normal block at 0x00000180AC2F1250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x00000180AC2F0AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835180} normal block at 0x00000180AC2F14F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835169} normal block at 0x00000180AC2F0C30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835138} normal block at 0x00000180AC40E370, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835127} normal block at 0x00000180AC40F460, 86 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) : {3835124} normal block at 0x00000180AA8AB4B0, 8 bytes long.
Data: < ª > 00 00 88 AA 80 01 00 00
{3834526} normal block at 0x00000180AC40F8C0, 86 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x00000180AA8AB780, 8 bytes long.
Data: <À“J¬ > C0 93 4A AC 80 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000180AA8B0FA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000180AA890780, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000180AA8B5F40, 16 bytes long.
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{289} normal block at 0x00000180AA8B6350, 16 bytes long.
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{288} normal block at 0x00000180AA8B1560, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000180AA8B6170, 16 bytes long.
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{286} normal block at 0x00000180AA8B6530, 16 bytes long.
Data: < rܻ > 90 72 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000180AA8B6030, 16 bytes long.
Data: <hrܻ > 68 72 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000180AA8B6990, 16 bytes long.
Data: <@rܻ > 40 72 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000180AA8AFF70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000180AA8B6940, 16 bytes long.
Data: <Øú‰ª > D8 FA 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000180AA8B1500, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000180AA8B5EF0, 16 bytes long.
Data: <°ú‰ª > B0 FA 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000180AA8B68F0, 16 bytes long.
Data: < ú‰ª > 88 FA 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000180AA8B64E0, 16 bytes long.
Data: <`ú‰ª > 60 FA 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000180AA8B5EA0, 16 bytes long.
Data: <8ú‰ª > 38 FA 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000180AA8B68A0, 16 bytes long.
Data: < ú‰ª > 10 FA 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000180AA8B6B70, 16 bytes long.
Data: <èù‰ª > E8 F9 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000180AA8B14A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000180AA8B6850, 16 bytes long.
Data: <Àù‰ª > C0 F9 89 AA 80 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000180AA89F9C0, 320 bytes long.
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{270} normal block at 0x00000180AA8B6A80, 16 bytes long.
Data: < rܻ > 20 72 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000180AA8B6B20, 16 bytes long.
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{268} normal block at 0x00000180AA8B1440, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000180AA8B5D60, 16 bytes long.
Data: <Ðq‹ª > D0 71 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000180AA8B1680, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000180AA8B6300, 16 bytes long.
Data: < qܻ > 18 71 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000180AA8B6120, 16 bytes long.
Data: <ðp‹ª > F0 70 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000180AA8B6490, 16 bytes long.
Data: <Èp‹ª > C8 70 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000180AA8B6760, 16 bytes long.
Data: < p‹ª > A0 70 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000180AA8B5C20, 16 bytes long.
Data: <xpܻ > 78 70 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000180AA8B6080, 16 bytes long.
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{258} normal block at 0x00000180AA8B62B0, 16 bytes long.
Data: <°ýŠª > B0 FD 8A AA 80 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000180AA8AFDB0, 40 bytes long.
Data: <°b‹ª pã@¬ > B0 62 8B AA 80 01 00 00 70 E3 40 AC 80 01 00 00
{256} normal block at 0x00000180AA8B6260, 16 bytes long.
Data: <0pܻ > 30 70 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000180AA8B67B0, 16 bytes long.
Data: < pܻ > 08 70 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000180AA8B1380, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000180AA8B5E50, 16 bytes long.
Data: <ào‹ª > E0 6F 8B AA 80 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000180AA8B6FE0, 992 bytes long.
Data: <P^ܻ ܻ > 50 5E 8B AA 80 01 00 00 80 13 8B AA 80 01 00 00
{88} normal block at 0x00000180AA8B11A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000180AA8AAFB0, 16 bytes long.
Data: < þŠª > 20 FE 8A AA 80 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000180AA8AFE20, 40 bytes long.
Data: <°¯Šª   ‹ª > B0 AF 8A AA 80 01 00 00 A0 11 8B AA 80 01 00 00
{65} normal block at 0x00000180AA8ABF00, 16 bytes long.
Data: < ê¾õö > 80 EA BE F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000180AA8ABE60, 16 bytes long.
Data: <@é¾õö > 40 E9 BE F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000180AA8ABEB0, 16 bytes long.
Data: <øW»õö > F8 57 BB F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000180AA8AB2D0, 16 bytes long.
Data: <ØW»õö > D8 57 BB F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000180AA8AB230, 16 bytes long.
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{60} normal block at 0x00000180AA8AB140, 16 bytes long.
Data: <0 »õö > 30 04 BB F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000180AA8AB1E0, 16 bytes long.
Data: <à »õö > E0 02 BB F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000180AA8AB550, 16 bytes long.
Data: < »õö > 10 04 BB F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000180AA8AB690, 16 bytes long.
Data: <p »õö > 70 04 BB F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000180AA8AB730, 16 bytes long.
Data: < À¹õö > 18 C0 B9 F5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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