Task 38643685
| Name | shp2_A05_A25_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND8261_1 |
| Workunit | 31589834 |
| Created | 7 May 2026, 17:30:55 UTC |
| Sent | 7 May 2026, 17:30:58 UTC |
| Report deadline | 12 May 2026, 17:30:58 UTC |
| Received | 8 May 2026, 3:41:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639498 |
| Run time | 10 hours 5 min 50 sec |
| CPU time | 8 hours 47 min 19 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,086.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 832.27 MB |
| Peak swap size | 2.46 GB |
| Peak disk usage | 3.18 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>
11:37:07 (4612): wrapper (7.9.26016): starting
11:37:07 (4612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
11:37:13 (4612): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:37:13 (4612): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
21:40:32 (4612): C:/Windows/system32/cmd.exe exited; CPU time 31639.500000
21:40:32 (4612): app exit status: 0x16
21:40:32 (4612): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 386863493 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
{3835268} normal block at 0x0000023AD2061020, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x0000023AD2060CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835246} normal block at 0x0000023AD2061560, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x0000023AD20616B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835204} normal block at 0x0000023AD21CB880, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x0000023AD05E2570, 235 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) : {3835190} normal block at 0x0000023AD05D6960, 8 bytes long.
Data: < Ò: > 00 00 07 D2 3A 02 00 00
{3834573} normal block at 0x0000023AD05E3280, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833945} normal block at 0x0000023AD05D7310, 8 bytes long.
Data: <°i.Ò: > B0 69 2E D2 3A 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000023AD05E0350, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023AD05CAB40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{286} normal block at 0x0000023AD05DCA50, 32 bytes long.
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Data: < 8^Ð: > 08 38 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023AD05E1160, 16 bytes long.
Data: <à7^Ð: > E0 37 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023AD05E14D0, 16 bytes long.
Data: <¸7^Ð: > B8 37 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023AD05E1250, 16 bytes long.
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{281} normal block at 0x0000023AD05DB2C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000023AD05E1890, 16 bytes long.
Data: < Æ]Ð: > 88 C6 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023AD05DCC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000023AD05E1AC0, 16 bytes long.
Data: <`Æ]Ð: > 60 C6 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023AD05E1A70, 16 bytes long.
Data: <8Æ]Ð: > 38 C6 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023AD05E1660, 16 bytes long.
Data: < Æ]Ð: > 10 C6 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023AD05E1480, 16 bytes long.
Data: <èÅ]Ð: > E8 C5 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023AD05E15C0, 16 bytes long.
Data: <ÀÅ]Ð: > C0 C5 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023AD05E1F70, 16 bytes long.
Data: < Å]Ð: > 98 C5 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023AD05DD410, 32 bytes long.
Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55
{270} normal block at 0x0000023AD05E1840, 16 bytes long.
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{269} normal block at 0x0000023AD05DC570, 320 bytes long.
Data: <@ ^Ð: Ô]Ð: > 40 18 5E D0 3A 02 00 00 10 D4 5D D0 3A 02 00 00
{268} normal block at 0x0000023AD05E1ED0, 16 bytes long.
Data: <p7^Ð: > 70 37 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023AD05E11B0, 16 bytes long.
Data: <H7^Ð: > 48 37 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023AD05DD4D0, 32 bytes long.
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{265} normal block at 0x0000023AD05E1750, 16 bytes long.
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{264} normal block at 0x0000023AD05DCBD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000023AD05E1DE0, 16 bytes long.
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{262} normal block at 0x0000023AD05E1340, 16 bytes long.
Data: <@6^Ð: > 40 36 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023AD05E13E0, 16 bytes long.
Data: < 6^Ð: > 18 36 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023AD05E1E80, 16 bytes long.
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{259} normal block at 0x0000023AD05E12F0, 16 bytes long.
Data: <È5^Ð: > C8 35 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023AD05E1B60, 16 bytes long.
Data: < 5^Ð: > A0 35 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023AD05E1D40, 16 bytes long.
Data: <`µ]Ð: > 60 B5 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023AD05DB560, 40 bytes long.
Data: <@ ^Ð: ¸ Ò: > 40 1D 5E D0 3A 02 00 00 80 B8 1C D2 3A 02 00 00
{254} normal block at 0x0000023AD05E1980, 16 bytes long.
Data: < 5^Ð: > 80 35 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023AD05E1CA0, 16 bytes long.
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{252} normal block at 0x0000023AD05DD110, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000023AD05E19D0, 16 bytes long.
Data: <05^Ð: > 30 35 5E D0 3A 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023AD05E3530, 992 bytes long.
Data: <Ð ^Ð: Ñ]Ð: > D0 19 5E D0 3A 02 00 00 10 D1 5D D0 3A 02 00 00
{86} normal block at 0x0000023AD05DD1D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000023AD05D6E10, 16 bytes long.
Data: <ð´]Ð: > F0 B4 5D D0 3A 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000023AD05DB4F0, 40 bytes long.
Data: < n]Ð: ÐÑ]Ð: > 10 6E 5D D0 3A 02 00 00 D0 D1 5D D0 3A 02 00 00
{63} normal block at 0x0000023AD05D73B0, 16 bytes long.
Data: < êÅ`÷ > 80 EA C5 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023AD05D6DC0, 16 bytes long.
Data: <@éÅ`÷ > 40 E9 C5 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023AD05D67D0, 16 bytes long.
Data: <øWÂ`÷ > F8 57 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023AD05D6780, 16 bytes long.
Data: <ØWÂ`÷ > D8 57 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023AD05D6730, 16 bytes long.
Data: <P Â`÷ > 50 04 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023AD05D72C0, 16 bytes long.
Data: <0 Â`÷ > 30 04 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023AD05D6BE0, 16 bytes long.
Data: <à Â`÷ > E0 02 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023AD05D7180, 16 bytes long.
Data: < Â`÷ > 10 04 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023AD05D6690, 16 bytes long.
Data: <p Â`÷ > 70 04 C2 60 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023AD05D7270, 16 bytes long.
Data: < ÀÀ`÷ > 18 C0 C0 60 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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