Task 38640966

Name PTP1B_A12_A18_r0_5-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND7865_0
Workunit 31588234
Created 2 May 2026, 2:38:25 UTC
Sent 2 May 2026, 2:38:26 UTC
Report deadline 7 May 2026, 2:38:26 UTC
Received 2 May 2026, 3:48:27 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 505468
Run time 1 hours 9 min 51 sec
CPU time 1 hours 9 min 51 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 581.93 MB
Peak swap size 6.79 GB
Peak disk usage 3.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:39:30 (62812): wrapper (7.9.26016): starting
04:39:30 (62812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
run.bat
run.sh
04:39:31 (62812): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:39:31 (62812): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\5\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
05:48:21 (62812): C:/Windows/system32/cmd.exe exited; CPU time 4191.296875
05:48:21 (62812): app exit status: 0x16
05:48:21 (62812): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 78194693 bytes.
Dumping objects ->
{3835260} normal block at 0x00000254B8396D70, 48 bytes long.
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{3835249} normal block at 0x00000254B83970F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000254B8396A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000254B8396C90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000254B8397010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x00000254B9ECC2D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000254B9EA3FA0, 141 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) : {3835171} normal block at 0x00000254B8367520, 8 bytes long.
 Data: <  2&#184;T   > 00 00 32 B8 54 02 00 00 
{3834557} normal block at 0x00000254B9EA4140, 141 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 0x00000254B83671B0, 8 bytes long.
 Data: <&#240;h&#254;&#185;T   > F0 68 FE B9 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000254B836D2F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000254B8356030, 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 0x00000254B83733E0, 16 bytes long.
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{293} normal block at 0x00000254B8372F80, 16 bytes long.
 Data: <&#224;A7&#184;T           > E0 41 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000254B836C730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000254B83739D0, 16 bytes long.
 Data: <&#184;A7&#184;T           > B8 41 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000254B83738E0, 16 bytes long.
 Data: < A7&#184;T           > 90 41 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000254B8373390, 16 bytes long.
 Data: <hA7&#184;T           > 68 41 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000254B8373A20, 16 bytes long.
 Data: <@A7&#184;T           > 40 41 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000254B836DA50, 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 0x00000254B8373340, 16 bytes long.
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{285} normal block at 0x00000254B836C610, 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 0x00000254B8372EE0, 16 bytes long.
 Data: < &#180;5&#184;T           > 20 B4 35 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000254B8372C60, 16 bytes long.
 Data: <&#248;&#179;5&#184;T           > F8 B3 35 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000254B8373890, 16 bytes long.
 Data: <&#208;&#179;5&#184;T           > D0 B3 35 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000254B8373840, 16 bytes long.
 Data: <&#168;&#179;5&#184;T           > A8 B3 35 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000254B8372D00, 16 bytes long.
 Data: < &#179;5&#184;T           > 80 B3 35 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000254B8372E90, 16 bytes long.
 Data: <X&#179;5&#184;T           > 58 B3 35 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000254B836BAD0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x00000254B8372C10, 16 bytes long.
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{275} normal block at 0x00000254B835B330, 320 bytes long.
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{274} normal block at 0x00000254B8372BC0, 16 bytes long.
 Data: < A7&#184;T           > 20 41 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000254B8372B70, 16 bytes long.
 Data: <&#248;@7&#184;T           > F8 40 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000254B836B890, 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 0x00000254B8373750, 16 bytes long.
 Data: <&#208;@7&#184;T           > D0 40 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000254B836C490, 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 0x00000254B8373700, 16 bytes long.
 Data: < @7&#184;T           > 18 40 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000254B8372CB0, 16 bytes long.
 Data: <&#240;?7&#184;T           > F0 3F 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254B8372DF0, 16 bytes long.
 Data: <&#200;?7&#184;T           > C8 3F 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000254B83736B0, 16 bytes long.
 Data: <&#160;?7&#184;T           > A0 3F 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000254B8372F30, 16 bytes long.
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{264} normal block at 0x00000254B83732F0, 16 bytes long.
 Data: <P?7&#184;T           > 50 3F 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000254B8373160, 16 bytes long.
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{261} normal block at 0x00000254B836DCF0, 40 bytes long.
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{260} normal block at 0x00000254B8373980, 16 bytes long.
 Data: <0?7&#184;T           > 30 3F 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000254B8373200, 16 bytes long.
 Data: < ?7&#184;T           > 08 3F 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000254B836C0D0, 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 0x00000254B8373660, 16 bytes long.
 Data: <&#224;>7&#184;T           > E0 3E 37 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000254B8373EE0, 992 bytes long.
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{92} normal block at 0x00000254B836C5B0, 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 0x00000254B8366DF0, 16 bytes long.
 Data: <`&#221;6&#184;T           > 60 DD 36 B8 54 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000254B836DD60, 40 bytes long.
 Data: <&#240;m6&#184;T   &#176;&#197;6&#184;T   > F0 6D 36 B8 54 02 00 00 B0 C5 36 B8 54 02 00 00 
{69} normal block at 0x00000254B8367660, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000254B8367340, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000254B83672F0, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000254B8367160, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000254B8366F80, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000254B83674D0, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000254B8367480, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000254B8366D50, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000254B8366FD0, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000254B8367110, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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