Task 38672671

Name test_498-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND3850_0
Workunit 31614795
Created 26 Oct 2026, 0:07:16 UTC
Sent 26 Oct 2026, 0:07:23 UTC
Report deadline 31 Oct 2026, 0:07:23 UTC
Received 26 Oct 2026, 3:45:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636059
Run time 1 hours 23 min 15 sec
CPU time 22 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,302.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 905.68 MB
Peak swap size 5.26 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
20:14:06 (19112): wrapper (7.9.26016): starting
20:14:06 (19112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
20:14:08 (19112): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:14:08 (19112): 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\9\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\9\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835557} normal block at 0x000002920F8699A0, 8 bytes long.
 Data: <  1     > 00 00 31 11 92 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000029211697070, 1080 bytes long.
 Data: <4Q      $       > 34 51 00 00 CD CD CD CD 24 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002920F85FA30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:28:26 (18444): wrapper (7.9.26016): starting
23:28:26 (18444): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
23:40:27 (18444): C:/Windows/system32/cmd.exe exited; CPU time 291.156250
23:40:27 (18444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
524 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: 11169074 bytes.
Dumping objects ->
{3850329} normal block at 0x000001ED890410E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850318} normal block at 0x000001ED89040F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850307} normal block at 0x000001ED89041230, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850296} normal block at 0x000001ED873040E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850285} normal block at 0x000001ED87304070, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850254} normal block at 0x000001ED87329480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850243} normal block at 0x000001ED873506B0, 134 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) : {3850240} normal block at 0x000001ED872FB200, 8 bytes long.
 Data: <  ,&#135;&#237;   > 00 00 2C 87 ED 01 00 00 
{3849438} normal block at 0x000001ED87351620, 134 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848654} normal block at 0x000001ED872FAD50, 8 bytes long.
 Data: <`&#164;2&#135;&#237;   > 60 A4 32 87 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001ED872F1A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001ED872EBAF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001ED87305EE0, 16 bytes long.
 Data: <8k0&#135;&#237;           > 38 6B 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001ED87305C10, 16 bytes long.
 Data: < k0&#135;&#237;           > 10 6B 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001ED873005A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001ED87305BC0, 16 bytes long.
 Data: <&#232;j0&#135;&#237;           > E8 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ED87306200, 16 bytes long.
 Data: <&#192;j0&#135;&#237;           > C0 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ED873059E0, 16 bytes long.
 Data: < j0&#135;&#237;           > 98 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ED87305940, 16 bytes long.
 Data: <pj0&#135;&#237;           > 70 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED87304310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001ED87305DA0, 16 bytes long.
 Data: <&#232; /&#135;&#237;           > E8 00 2F 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED872FFB80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001ED87305E90, 16 bytes long.
 Data: <&#192; /&#135;&#237;           > C0 00 2F 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED87305B70, 16 bytes long.
 Data: <  /&#135;&#237;           > 98 00 2F 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED873058F0, 16 bytes long.
 Data: <p /&#135;&#237;           > 70 00 2F 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ED87305850, 16 bytes long.
 Data: <H /&#135;&#237;           > 48 00 2F 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ED873067A0, 16 bytes long.
 Data: <  /&#135;&#237;           > 20 00 2F 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ED87306520, 16 bytes long.
 Data: <&#248;&#255;.&#135;&#237;           > F8 FF 2E 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED872FFA60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001ED873062A0, 16 bytes long.
 Data: <&#208;&#255;.&#135;&#237;           > D0 FF 2E 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED872EFFD0, 320 bytes long.
 Data: <&#160;b0&#135;&#237;   `&#250;/&#135;&#237;   > A0 62 30 87 ED 01 00 00 60 FA 2F 87 ED 01 00 00 
{281} normal block at 0x000001ED87305D50, 16 bytes long.
 Data: <Pj0&#135;&#237;           > 50 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED87305B20, 16 bytes long.
 Data: <(j0&#135;&#237;           > 28 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ED87300540, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001ED873064D0, 16 bytes long.
 Data: < j0&#135;&#237;           > 00 6A 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED873001E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001ED87306480, 16 bytes long.
 Data: <Hi0&#135;&#237;           > 48 69 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED87306430, 16 bytes long.
 Data: < i0&#135;&#237;           > 20 69 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED873062F0, 16 bytes long.
 Data: <&#248;h0&#135;&#237;           > F8 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED87305D00, 16 bytes long.
 Data: <&#208;h0&#135;&#237;           > D0 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ED87306160, 16 bytes long.
 Data: <&#168;h0&#135;&#237;           > A8 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED87306570, 16 bytes long.
 Data: < h0&#135;&#237;           > 80 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED87306390, 16 bytes long.
 Data: <@E0&#135;&#237;           > 40 45 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED87304540, 40 bytes long.
 Data: < c0&#135;&#237;    &#148;2&#135;&#237;   > 90 63 30 87 ED 01 00 00 80 94 32 87 ED 01 00 00 
{267} normal block at 0x000001ED873060C0, 16 bytes long.
 Data: <`h0&#135;&#237;           > 60 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED87306660, 16 bytes long.
 Data: <8h0&#135;&#237;           > 38 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED872FF880, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001ED87305990, 16 bytes long.
 Data: < h0&#135;&#237;           > 10 68 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED87306810, 992 bytes long.
 Data: < Y0&#135;&#237;    &#248;/&#135;&#237;   > 90 59 30 87 ED 01 00 00 80 F8 2F 87 ED 01 00 00 
{99} normal block at 0x000001ED87300360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001ED872FAC10, 16 bytes long.
 Data: < F0&#135;&#237;           > 90 46 30 87 ED 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001ED87304690, 40 bytes long.
 Data: < &#172;/&#135;&#237;   ` 0&#135;&#237;   > 10 AC 2F 87 ED 01 00 00 60 03 30 87 ED 01 00 00 
{76} normal block at 0x000001ED872FA580, 16 bytes long.
 Data: < &#234;ld&#247;           > 80 EA 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001ED872FA9E0, 16 bytes long.
 Data: <@&#233;ld&#247;           > 40 E9 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001ED872FB250, 16 bytes long.
 Data: <&#248;Wid&#247;           > F8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ED872FA990, 16 bytes long.
 Data: <&#216;Wid&#247;           > D8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ED872FB390, 16 bytes long.
 Data: <P id&#247;           > 50 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ED872FAB20, 16 bytes long.
 Data: <0 id&#247;           > 30 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ED872FAD00, 16 bytes long.
 Data: <&#224; id&#247;           > E0 02 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED872FAAD0, 16 bytes long.
 Data: <  id&#247;           > 10 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED872FA4E0, 16 bytes long.
 Data: <p id&#247;           > 70 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED872FB1B0, 16 bytes long.
 Data: < &#192;gd&#247;           > 18 C0 67 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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