Task 38696275

Name test_963-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND9645_0
Workunit 31636917
Created 31 Oct 2026, 21:35:47 UTC
Sent 31 Oct 2026, 21:35:53 UTC
Report deadline 5 Nov 2026, 21:35:53 UTC
Received 31 Oct 2026, 22:27:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637713
Run time 50 min 31 sec
CPU time 47 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,255.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.31 MB
Peak swap size 11.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:36:53 (39700): wrapper (7.9.26016): starting
21:36:53 (39700): 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
21:36:54 (39700): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:36:54 (39700): 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\1\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\1\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
22:26:34 (39700): C:/Windows/system32/cmd.exe exited; CPU time 2873.000000
22:26:34 (39700): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 74173439 bytes.
Dumping objects ->
{3835571} normal block at 0x00000139558EE380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835560} normal block at 0x00000139558EE000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000139558EE310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835538} normal block at 0x0000013953BA5700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x0000013953BA5690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835496} normal block at 0x000001395593B400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835485} normal block at 0x0000013953BFC580, 140 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) : {3835482} normal block at 0x0000013953B9E390, 8 bytes long.
 Data: <  &#178;S9   > 00 00 B2 53 39 01 00 00 
{3834700} normal block at 0x0000013953BFC650, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000013953B9E2A0, 8 bytes long.
 Data: <&#176;&#221;&#184;S9   > B0 DD B8 53 39 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000013953BA1D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013953B974C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000013953BA6800, 16 bytes long.
 Data: <(t&#186;S9           > 28 74 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013953BA61C0, 16 bytes long.
 Data: < t&#186;S9           > 00 74 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013953BA0010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000013953BA67B0, 16 bytes long.
 Data: <&#216;s&#186;S9           > D8 73 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013953BA6210, 16 bytes long.
 Data: <&#176;s&#186;S9           > B0 73 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013953BA63A0, 16 bytes long.
 Data: < s&#186;S9           > 88 73 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013953BA6170, 16 bytes long.
 Data: <`s&#186;S9           > 60 73 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013953BA5380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000013953BA6670, 16 bytes long.
 Data: < &#249;&#184;S9           > 08 F9 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013953B9FFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000013953BA65D0, 16 bytes long.
 Data: <&#224;&#248;&#184;S9           > E0 F8 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013953BA6580, 16 bytes long.
 Data: <&#184;&#248;&#184;S9           > B8 F8 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013953BA6120, 16 bytes long.
 Data: < &#248;&#184;S9           > 90 F8 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013953BA5F90, 16 bytes long.
 Data: <h&#248;&#184;S9           > 68 F8 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013953BA6760, 16 bytes long.
 Data: <@&#248;&#184;S9           > 40 F8 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013953BA6EE0, 16 bytes long.
 Data: < &#248;&#184;S9           > 18 F8 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013953B9FA70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000013953BA6E90, 16 bytes long.
 Data: <&#240;&#247;&#184;S9           > F0 F7 B8 53 39 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013953B8F7F0, 320 bytes long.
 Data: < n&#186;S9   p&#250;&#185;S9   > 90 6E BA 53 39 01 00 00 70 FA B9 53 39 01 00 00 
{278} normal block at 0x0000013953BA6DF0, 16 bytes long.
 Data: <@s&#186;S9           > 40 73 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013953BA6C10, 16 bytes long.
 Data: < s&#186;S9           > 18 73 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013953BA04F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000013953BA66C0, 16 bytes long.
 Data: <&#240;r&#186;S9           > F0 72 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013953B9FDD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000013953BA5FE0, 16 bytes long.
 Data: <8r&#186;S9           > 38 72 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013953BA6080, 16 bytes long.
 Data: < r&#186;S9           > 10 72 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013953BA6B70, 16 bytes long.
 Data: <&#232;q&#186;S9           > E8 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013953BA6030, 16 bytes long.
 Data: <&#192;q&#186;S9           > C0 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013953BA6350, 16 bytes long.
 Data: < q&#186;S9           > 98 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013953BA6530, 16 bytes long.
 Data: <pq&#186;S9           > 70 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013953BA6620, 16 bytes long.
 Data: <&#208;T&#186;S9           > D0 54 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013953BA54D0, 40 bytes long.
 Data: < f&#186;S9    &#180;&#147;U9   > 20 66 BA 53 39 01 00 00 00 B4 93 55 39 01 00 00 
{264} normal block at 0x0000013953BA6DA0, 16 bytes long.
 Data: <Pq&#186;S9           > 50 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013953BA6D50, 16 bytes long.
 Data: <(q&#186;S9           > 28 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013953BA0070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000013953BA6D00, 16 bytes long.
 Data: < q&#186;S9           > 00 71 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013953BA7100, 992 bytes long.
 Data: < m&#186;S9   p &#186;S9   > 00 6D BA 53 39 01 00 00 70 00 BA 53 39 01 00 00 
{96} normal block at 0x0000013953BA06D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000013953B9E200, 16 bytes long.
 Data: < V&#186;S9           > 20 56 BA 53 39 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000013953BA5620, 40 bytes long.
 Data: < &#226;&#185;S9   &#208; &#186;S9   > 00 E2 B9 53 39 01 00 00 D0 06 BA 53 39 01 00 00 
{73} normal block at 0x0000013953B9DB20, 16 bytes long.
 Data: < &#234; &#159;&#246;           > 80 EA 17 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000013953B9E020, 16 bytes long.
 Data: <@&#233; &#159;&#246;           > 40 E9 17 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000013953B9DF30, 16 bytes long.
 Data: <&#248;W &#159;&#246;           > F8 57 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013953B9DBC0, 16 bytes long.
 Data: <&#216;W &#159;&#246;           > D8 57 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013953B9DE90, 16 bytes long.
 Data: <P  &#159;&#246;           > 50 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013953B9E340, 16 bytes long.
 Data: <0  &#159;&#246;           > 30 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013953B9D8A0, 16 bytes long.
 Data: <&#224;  &#159;&#246;           > E0 02 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013953B9E250, 16 bytes long.
 Data: <   &#159;&#246;           > 10 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013953B9E1B0, 16 bytes long.
 Data: <p  &#159;&#246;           > 70 04 14 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013953B9E2F0, 16 bytes long.
 Data: < &#192; &#159;&#246;           > 18 C0 12 9F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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