Task 38584363

Name HIF2A_A02_A43_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7433_4
Workunit 31545830
Created 17 Dec 2025, 11:03:05 UTC
Sent 17 Dec 2025, 11:03:18 UTC
Report deadline 22 Dec 2025, 11:03:18 UTC
Received 17 Dec 2025, 11:07:35 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 627984
Run time 2 min 3 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 51.76 MB
Peak swap size 39.96 MB
Peak disk usage 2.75 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
13:05:47 (6588): wrapper (7.9.26016): starting
13:05:47 (6588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A43_0.xml
QB_A02_A43.inpcrd
QB_A02_A43_input.yaml
QB_A02_A43.prmtop
run.bat
run.sh
13:05:48 (6588): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:05:48 (6588): 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\73\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\73\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\73\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
    super().__init__(command_file, options)
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
    super().__init__(command_file, options)
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\async_re.py", line 53, in __init__
    self._checkInput()
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\openmm_async_re.py", line 265, in _checkInput
    super()._checkInput()
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\async_re.py", line 157, in _checkInput
    self._exit('JOB_TRANSPORT needs to be specified')
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\openmm_async_re.py", line 47, in checkpointJob
    for repl in range(self.nreplicas):
                      ^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\73\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
    return object.__getattribute__(self,name)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'nreplicas'
13:06:04 (6588): C:/Windows/system32/cmd.exe exited; CPU time 1.390625
13:06:04 (6588): app exit status: 0x16
13:06:04 (6588): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 283279 bytes.
Dumping objects ->
{3835297} normal block at 0x000002488DFA0FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000002488DFA1EC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002488DFA1440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000002488DFA1AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000002488DFA1670, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000002488E04C4D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002488E04B300, 180 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) : {3835208} normal block at 0x000002488C3109E0, 8 bytes long.
 Data: <   &#140;H   > 00 00 1F 8C 48 02 00 00 
{3834567} normal block at 0x000002488E04B210, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000002488C310760, 8 bytes long.
 Data: <&#128;&#235;>&#140;H   > 80 EB 3E 8C 48 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002488C310E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002488C2FB6A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000002488C306A10, 16 bytes long.
 Data: <&#168;$1&#140;H           > A8 24 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002488C305F20, 16 bytes long.
 Data: <&#128;$1&#140;H           > 80 24 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002488C30D380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000002488C306100, 16 bytes long.
 Data: <X$1&#140;H           > 58 24 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002488C306970, 16 bytes long.
 Data: <0$1&#140;H           > 30 24 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002488C306AB0, 16 bytes long.
 Data: < $1&#140;H           > 08 24 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002488C306510, 16 bytes long.
 Data: <&#224;#1&#140;H           > E0 23 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002488C30AF90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000002488C306920, 16 bytes long.
 Data: < &#171;/&#140;H           > 88 AB 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002488C30D4A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000002488C3060B0, 16 bytes long.
 Data: <`&#171;/&#140;H           > 60 AB 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002488C306830, 16 bytes long.
 Data: <8&#171;/&#140;H           > 38 AB 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002488C306A60, 16 bytes long.
 Data: < &#171;/&#140;H           > 10 AB 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002488C306470, 16 bytes long.
 Data: <&#232;&#170;/&#140;H           > E8 AA 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002488C310620, 16 bytes long.
 Data: <&#192;&#170;/&#140;H           > C0 AA 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002488C3105D0, 16 bytes long.
 Data: < &#170;/&#140;H           > 98 AA 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002488C30D800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002488C310850, 16 bytes long.
 Data: <p&#170;/&#140;H           > 70 AA 2F 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002488C2FAA70, 320 bytes long.
 Data: <P 1&#140;H    &#216;0&#140;H   > 50 08 31 8C 48 02 00 00 00 D8 30 8C 48 02 00 00 
{267} normal block at 0x000002488C3106C0, 16 bytes long.
 Data: <&#192;#1&#140;H           > C0 23 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002488C310800, 16 bytes long.
 Data: < #1&#140;H           > 98 23 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002488C30D8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000002488C310CB0, 16 bytes long.
 Data: <p#1&#140;H           > 70 23 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002488C30D740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000002488C310C60, 16 bytes long.
 Data: <&#184;"1&#140;H           > B8 22 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002488C310C10, 16 bytes long.
 Data: <&#144;"1&#140;H           > 90 22 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002488C310AD0, 16 bytes long.
 Data: <h"1&#140;H           > 68 22 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002488C310A30, 16 bytes long.
 Data: <@"1&#140;H           > 40 22 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002488C310940, 16 bytes long.
 Data: < "1&#140;H           > 18 22 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002488C310BC0, 16 bytes long.
 Data: <&#240;!1&#140;H           > F0 21 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002488C3107B0, 16 bytes long.
 Data: <&#128;&#172;0&#140;H           > 80 AC 30 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002488C30AC80, 40 bytes long.
 Data: <&#176; 1&#140;H   &#208;&#196; &#142;H   > B0 07 31 8C 48 02 00 00 D0 C4 04 8E 48 02 00 00 
{253} normal block at 0x000002488C3108A0, 16 bytes long.
 Data: <&#208;!1&#140;H           > D0 21 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002488C310990, 16 bytes long.
 Data: <&#168;!1&#140;H           > A8 21 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002488C30D5C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000002488C3108F0, 16 bytes long.
 Data: <&#128;!1&#140;H           > 80 21 31 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002488C312180, 992 bytes long.
 Data: <&#240; 1&#140;H   &#192;&#213;0&#140;H   > F0 08 31 8C 48 02 00 00 C0 D5 30 8C 48 02 00 00 
{85} normal block at 0x000002488C30CFC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000002488C306B50, 16 bytes long.
 Data: <&#208;&#173;0&#140;H           > D0 AD 30 8C 48 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002488C30ADD0, 40 bytes long.
 Data: <Pk0&#140;H   &#192;&#207;0&#140;H   > 50 6B 30 8C 48 02 00 00 C0 CF 30 8C 48 02 00 00 
{62} normal block at 0x000002488C3068D0, 16 bytes long.
 Data: <&#128;&#234;B&#201;&#246;           > 80 EA 42 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002488C3069C0, 16 bytes long.
 Data: <@&#233;B&#201;&#246;           > 40 E9 42 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002488C305E80, 16 bytes long.
 Data: <&#248;W?&#201;&#246;           > F8 57 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002488C306B00, 16 bytes long.
 Data: <&#216;W?&#201;&#246;           > D8 57 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002488C306880, 16 bytes long.
 Data: <P ?&#201;&#246;           > 50 04 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002488C306740, 16 bytes long.
 Data: <0 ?&#201;&#246;           > 30 04 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002488C306010, 16 bytes long.
 Data: <&#224; ?&#201;&#246;           > E0 02 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002488C3066F0, 16 bytes long.
 Data: <  ?&#201;&#246;           > 10 04 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002488C3066A0, 16 bytes long.
 Data: <p ?&#201;&#246;           > 70 04 3F C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002488C305FC0, 16 bytes long.
 Data: < &#192;=&#201;&#246;           > 18 C0 3D C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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