Task 38675221

Name test_811-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND5245_0
Workunit 31617205
Created 26 Oct 2026, 7:39:08 UTC
Sent 26 Oct 2026, 7:39:16 UTC
Report deadline 31 Oct 2026, 7:39:16 UTC
Received 26 Oct 2026, 8:41:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641350
Run time 29 min 3 sec
CPU time 27 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 19,410.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.96 MB
Peak swap size 5.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:13:29 (22048): wrapper (7.9.26016): starting
09:13:29 (22048): 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
09:13:30 (22048): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:13:30 (22048): 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\0\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\0\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.
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
09:41:27 (22048): C:/Windows/system32/cmd.exe exited; CPU time 1649.500000
09:41:27 (22048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 23937615 bytes.
Dumping objects ->
{3835240} normal block at 0x0000024E82945950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000024E829458E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000024E82945870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000024E829456B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000024E82945480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x0000024E84689340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x0000024E8469F3C0, 102 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) : {3835151} normal block at 0x0000024E8293DE60, 8 bytes long.
 Data: <  U&#132;N   > 00 00 55 84 4E 02 00 00 
{3834545} normal block at 0x0000024E8469F680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000024E8293E450, 8 bytes long.
 Data: < M&#148;&#130;N   > 20 4D 94 82 4E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024E82941950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024E82936660, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024E82945F50, 16 bytes long.
 Data: <Hq&#148;&#130;N           > 48 71 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024E82946950, 16 bytes long.
 Data: < q&#148;&#130;N           > 20 71 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024E8293F940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024E82946A90, 16 bytes long.
 Data: <&#248;p&#148;&#130;N           > F8 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024E82946A40, 16 bytes long.
 Data: <&#208;p&#148;&#130;N           > D0 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024E82946D60, 16 bytes long.
 Data: <&#168;p&#148;&#130;N           > A8 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024E82946770, 16 bytes long.
 Data: < p&#148;&#130;N           > 80 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024E82945720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024E829461D0, 16 bytes long.
 Data: <h&#249;&#146;&#130;N           > 68 F9 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024E8293FAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024E82946AE0, 16 bytes long.
 Data: <@&#249;&#146;&#130;N           > 40 F9 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024E82946450, 16 bytes long.
 Data: < &#249;&#146;&#130;N           > 18 F9 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024E82945EB0, 16 bytes long.
 Data: <&#240;&#248;&#146;&#130;N           > F0 F8 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024E82946B30, 16 bytes long.
 Data: <&#200;&#248;&#146;&#130;N           > C8 F8 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024E82945E60, 16 bytes long.
 Data: <&#160;&#248;&#146;&#130;N           > A0 F8 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024E82946900, 16 bytes long.
 Data: <x&#248;&#146;&#130;N           > 78 F8 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024E82940300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024E82946680, 16 bytes long.
 Data: <P&#248;&#146;&#130;N           > 50 F8 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024E8292F850, 320 bytes long.
 Data: < f&#148;&#130;N     &#148;&#130;N   > 80 66 94 82 4E 02 00 00 00 03 94 82 4E 02 00 00 
{276} normal block at 0x0000024E829468B0, 16 bytes long.
 Data: <`p&#148;&#130;N           > 60 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024E82946C70, 16 bytes long.
 Data: <8p&#148;&#130;N           > 38 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024E8293FFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024E829463B0, 16 bytes long.
 Data: < p&#148;&#130;N           > 10 70 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024E82940480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024E82946130, 16 bytes long.
 Data: <Xo&#148;&#130;N           > 58 6F 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024E829464F0, 16 bytes long.
 Data: <0o&#148;&#130;N           > 30 6F 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024E829464A0, 16 bytes long.
 Data: < o&#148;&#130;N           > 08 6F 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024E829469F0, 16 bytes long.
 Data: <&#224;n&#148;&#130;N           > E0 6E 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024E82946720, 16 bytes long.
 Data: <&#184;n&#148;&#130;N           > B8 6E 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024E82946CC0, 16 bytes long.
 Data: < n&#148;&#130;N           > 90 6E 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024E82946C20, 16 bytes long.
 Data: < W&#148;&#130;N           > 90 57 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024E82945790, 40 bytes long.
 Data: < l&#148;&#130;N   @&#147;h&#132;N   > 20 6C 94 82 4E 02 00 00 40 93 68 84 4E 02 00 00 
{262} normal block at 0x0000024E829460E0, 16 bytes long.
 Data: <pn&#148;&#130;N           > 70 6E 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024E82946090, 16 bytes long.
 Data: <Hn&#148;&#130;N           > 48 6E 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024E8293FE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024E829462C0, 16 bytes long.
 Data: < n&#148;&#130;N           > 20 6E 94 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024E82946E20, 992 bytes long.
 Data: <&#192;b&#148;&#130;N    &#254;&#147;&#130;N   > C0 62 94 82 4E 02 00 00 80 FE 93 82 4E 02 00 00 
{94} normal block at 0x0000024E829402A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024E8293DF50, 16 bytes long.
 Data: < &#243;&#146;&#130;N           > 80 F3 92 82 4E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024E8292F380, 40 bytes long.
 Data: <P&#223;&#147;&#130;N   &#160; &#148;&#130;N   > 50 DF 93 82 4E 02 00 00 A0 02 94 82 4E 02 00 00 
{71} normal block at 0x0000024E8293E770, 16 bytes long.
 Data: < &#234; &#201;&#246;           > 80 EA 17 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024E8293E5E0, 16 bytes long.
 Data: <@&#233; &#201;&#246;           > 40 E9 17 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024E8293E400, 16 bytes long.
 Data: <&#248;W &#201;&#246;           > F8 57 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024E8293E3B0, 16 bytes long.
 Data: <&#216;W &#201;&#246;           > D8 57 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024E8293D960, 16 bytes long.
 Data: <P  &#201;&#246;           > 50 04 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024E8293E540, 16 bytes long.
 Data: <0  &#201;&#246;           > 30 04 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024E8293DB90, 16 bytes long.
 Data: <&#224;  &#201;&#246;           > E0 02 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024E8293E590, 16 bytes long.
 Data: <   &#201;&#246;           > 10 04 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024E8293E1D0, 16 bytes long.
 Data: <p  &#201;&#246;           > 70 04 14 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024E8293DCD0, 16 bytes long.
 Data: < &#192; &#201;&#246;           > 18 C0 12 C9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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