Task 38643126

Name	shp2_A22_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2978_0
Workunit	31589742
Created	7 May 2026, 10:47:11 UTC
Sent	7 May 2026, 10:47:16 UTC
Report deadline	12 May 2026, 10:47:16 UTC
Received	7 May 2026, 11:53:34 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	615524
Run time	1 hours 3 min 47 sec
CPU time	1 hours 2 min 32 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	2,239.65 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	703.83 MB
Peak swap size	5.30 GB
Peak disk usage	2.81 GB
Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
19:48:46 (25036): wrapper (7.9.26016): starting
19:48:46 (25036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
19:48:57 (25036): Library/usr/bin/tar.exe exited; CPU time 0.109375
19:48:57 (25036): 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 'D:\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 'D:\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 "D:\BOINC\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\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
20:51:56 (25036): C:/Windows/system32/cmd.exe exited; CPU time 3752.781250
20:51:56 (25036): app exit status: 0x16
20:51:56 (25036): called boinc_finish(195)
0 bytes in 0 Free Blocks.
176 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: 61516829 bytes.
Dumping objects ->
{3835350} normal block at 0x000002138C610A70, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835339} normal block at 0x000002138C755820, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835328} normal block at 0x000002138C755940, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835317} normal block at 0x000002138C755280, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835306} normal block at 0x000002138C755E80, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835275} normal block at 0x000002138C6113A0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835262} normal block at 0x000002138A7A5F90, 8 bytes long.
 Data: <  w     > 00 00 77 8A 13 02 00 00 
{3834045} normal block at 0x000002138A7A5F40, 8 bytes long.
 Data: <&#208; d     > D0 10 64 8C 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002138A7B2D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002138A7B3C60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002138A7B4300, 16 bytes long.
 Data: <HP{             > 48 50 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002138A7B48A0, 16 bytes long.
 Data: < P{             > 20 50 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002138A7AC0A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002138A7B4760, 16 bytes long.
 Data: < O{             > F8 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002138A7B4990, 16 bytes long.
 Data: <&#208;O{             > D0 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002138A7B4710, 16 bytes long.
 Data: <&#168;O{             > A8 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002138A7B4670, 16 bytes long.
 Data: < O{             > 80 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002138A7AA6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002138A7B4260, 16 bytes long.
 Data: < ;{             > F8 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002138A7AC040, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002138A7B4C60, 16 bytes long.
 Data: <&#208;;{             > D0 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002138A7B4800, 16 bytes long.
 Data: <&#168;;{             > A8 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002138A7B4940, 16 bytes long.
 Data: < ;{             > 80 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002138A7B3E50, 16 bytes long.
 Data: <X;{             > 58 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002138A7B4620, 16 bytes long.
 Data: <0;{             > 30 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002138A7B4A80, 16 bytes long.
 Data: < ;{             > 08 3B 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002138A7AC820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002138A7B46C0, 16 bytes long.
 Data: < :{             > E0 3A 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002138A7B3AE0, 320 bytes long.
 Data: <&#192;F{      &#200;z     > C0 46 7B 8A 13 02 00 00 20 C8 7A 8A 13 02 00 00 
{273} normal block at 0x000002138A7B45D0, 16 bytes long.
 Data: <`O{             > 60 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002138A7B3F90, 16 bytes long.
 Data: <8O{             > 38 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002138A7ABEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002138A7B4B20, 16 bytes long.
 Data: < O{             > 10 4F 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002138A7ABC20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002138A7B4120, 16 bytes long.
 Data: <XN{             > 58 4E 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002138A7B40D0, 16 bytes long.
 Data: <0N{             > 30 4E 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002138A7B4A30, 16 bytes long.
 Data: < N{             > 08 4E 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002138A7B4030, 16 bytes long.
 Data: < M{             > E0 4D 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002138A7B49E0, 16 bytes long.
 Data: <&#184;M{             > B8 4D 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002138A7B3EF0, 16 bytes long.
 Data: < M{             > 90 4D 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002138A7B42B0, 16 bytes long.
 Data: <@&#166;z             > 40 A6 7A 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002138A7AA640, 40 bytes long.
 Data: <&#176;B{       a     > B0 42 7B 8A 13 02 00 00 A0 13 61 8C 13 02 00 00 
{259} normal block at 0x000002138A7B4580, 16 bytes long.
 Data: <pM{             > 70 4D 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002138A7B44E0, 16 bytes long.
 Data: <HM{             > 48 4D 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002138A7AC1C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002138A7B43F0, 16 bytes long.
 Data: < M{             > 20 4D 7B 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002138A7B4D20, 992 bytes long.
 Data: < C{     &#192;&#193;z     > F0 43 7B 8A 13 02 00 00 C0 C1 7A 8A 13 02 00 00 
{91} normal block at 0x000002138A7AC9A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002138A7A5C20, 16 bytes long.
 Data: < &#168;z             > E0 A8 7A 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002138A7AA8E0, 40 bytes long.
 Data: < \z      &#201;z     > 20 5C 7A 8A 13 02 00 00 A0 C9 7A 8A 13 02 00 00 
{66} normal block at 0x000002138A7A5AE0, 16 bytes long.
 Data: <                > 80 EA E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002138A7A6170, 16 bytes long.
 Data: <@               > 40 E9 E5 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002138A7A6120, 16 bytes long.
 Data: < W              > F8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002138A7A6490, 16 bytes long.
 Data: <&#216;W              > D8 57 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002138A7A5A40, 16 bytes long.
 Data: <P               > 50 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002138A7A60D0, 16 bytes long.
 Data: <0               > 30 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002138A7A63F0, 16 bytes long.
 Data: <                > E0 02 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002138A7A5C70, 16 bytes long.
 Data: <                > 10 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002138A7A57C0, 16 bytes long.
 Data: <p               > 70 04 E2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002138A7A63A0, 16 bytes long.
 Data: < &#192;              > 18 C0 E0 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>