Task 38676552

Name test_802-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0064_0
Workunit 31618457
Created 26 Oct 2026, 11:38:49 UTC
Sent 26 Oct 2026, 11:38:56 UTC
Report deadline 31 Oct 2026, 11:38:56 UTC
Received 26 Oct 2026, 12:39:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652808
Run time 53 min 11 sec
CPU time 42 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,847.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.16 MB
Peak swap size 5.40 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:46:29 (15044): wrapper (7.9.26016): starting
12:46:29 (15044): 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
12:46:31 (15044): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:31 (15044): 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
13:38:15 (15044): C:/Windows/system32/cmd.exe exited; CPU time 2537.515625
13:38:15 (15044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 60101911 bytes.
Dumping objects ->
{3835197} normal block at 0x0000026240CD8700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002623EF95340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002623EF952D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000002623EF95260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000002623EF951F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x0000026240C8C260, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835109} normal block at 0x000002623EF8FCE0, 8 bytes long.
 Data: <  ^?b   > 00 00 5E 3F 62 02 00 00 
{3833961} normal block at 0x000002623EF8F5B0, 8 bytes long.
 Data: < &#220;&#247;>b   > 10 DC F7 3E 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002623EF916A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002623EF85E30, 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 0x000002623EF95B40, 16 bytes long.
 Data: <&#200;i&#249;>b           > C8 69 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002623EF95780, 16 bytes long.
 Data: <&#160;i&#249;>b           > A0 69 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002623EF8D360, 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 0x000002623EF95960, 16 bytes long.
 Data: <xi&#249;>b           > 78 69 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002623EF96130, 16 bytes long.
 Data: <Pi&#249;>b           > 50 69 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002623EF95A00, 16 bytes long.
 Data: <(i&#249;>b           > 28 69 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002623EF959B0, 16 bytes long.
 Data: < i&#249;>b           > 00 69 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002623EF950A0, 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 0x000002623EF95D20, 16 bytes long.
 Data: <  &#248;>b           > 08 8F F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002623EF8DD20, 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 0x000002623EF96360, 16 bytes long.
 Data: <&#224;&#142;&#248;>b           > E0 8E F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002623EF963B0, 16 bytes long.
 Data: <&#184;&#142;&#248;>b           > B8 8E F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002623EF96220, 16 bytes long.
 Data: < &#142;&#248;>b           > 90 8E F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002623EF95FF0, 16 bytes long.
 Data: <h&#142;&#248;>b           > 68 8E F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002623EF961D0, 16 bytes long.
 Data: <@&#142;&#248;>b           > 40 8E F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002623EF96630, 16 bytes long.
 Data: < &#142;&#248;>b           > 18 8E F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002623EF8D180, 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 0x000002623EF95AF0, 16 bytes long.
 Data: <&#240; &#248;>b           > F0 8D F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002623EF88DF0, 320 bytes long.
 Data: <&#240;Z&#249;>b    &#209;&#248;>b   > F0 5A F9 3E 62 02 00 00 80 D1 F8 3E 62 02 00 00 
{276} normal block at 0x000002623EF95A50, 16 bytes long.
 Data: <&#224;h&#249;>b           > E0 68 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002623EF96400, 16 bytes long.
 Data: <&#184;h&#249;>b           > B8 68 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002623EF8D4E0, 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 0x000002623EF95B90, 16 bytes long.
 Data: < h&#249;>b           > 90 68 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002623EF8D660, 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 0x000002623EF960E0, 16 bytes long.
 Data: <&#216;g&#249;>b           > D8 67 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002623EF96180, 16 bytes long.
 Data: <&#176;g&#249;>b           > B0 67 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002623EF95CD0, 16 bytes long.
 Data: < g&#249;>b           > 88 67 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002623EF964A0, 16 bytes long.
 Data: <`g&#249;>b           > 60 67 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002623EF95C30, 16 bytes long.
 Data: <8g&#249;>b           > 38 67 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002623EF96310, 16 bytes long.
 Data: < g&#249;>b           > 10 67 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002623EF95BE0, 16 bytes long.
 Data: <pN&#249;>b           > 70 4E F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002623EF94E70, 40 bytes long.
 Data: <&#224;[&#249;>b   `&#194;&#200;@b   > E0 5B F9 3E 62 02 00 00 60 C2 C8 40 62 02 00 00 
{262} normal block at 0x000002623EF95C80, 16 bytes long.
 Data: <&#240;f&#249;>b           > F0 66 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002623EF95F00, 16 bytes long.
 Data: <&#200;f&#249;>b           > C8 66 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002623EF8D120, 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 0x000002623EF95730, 16 bytes long.
 Data: <&#160;f&#249;>b           > A0 66 F9 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002623EF966A0, 992 bytes long.
 Data: <0W&#249;>b    &#209;&#248;>b   > 30 57 F9 3E 62 02 00 00 20 D1 F8 3E 62 02 00 00 
{94} normal block at 0x000002623EF8D960, 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 0x000002623EF8FA60, 16 bytes long.
 Data: < &#237;&#248;>b           > 80 ED F8 3E 62 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002623EF8ED80, 40 bytes long.
 Data: <`&#250;&#248;>b   `&#217;&#248;>b   > 60 FA F8 3E 62 02 00 00 60 D9 F8 3E 62 02 00 00 
{71} normal block at 0x000002623EF8FEC0, 16 bytes long.
 Data: < &#234;&#162;$&#246;           > 80 EA A2 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002623EF8F420, 16 bytes long.
 Data: <@&#233;&#162;$&#246;           > 40 E9 A2 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002623EF8FD30, 16 bytes long.
 Data: <&#248;W&#159;$&#246;           > F8 57 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002623EF8F970, 16 bytes long.
 Data: <&#216;W&#159;$&#246;           > D8 57 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002623EF8F4C0, 16 bytes long.
 Data: <P &#159;$&#246;           > 50 04 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002623EF8F740, 16 bytes long.
 Data: <0 &#159;$&#246;           > 30 04 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002623EF8F920, 16 bytes long.
 Data: <&#224; &#159;$&#246;           > E0 02 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002623EF900F0, 16 bytes long.
 Data: <  &#159;$&#246;           > 10 04 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002623EF8F600, 16 bytes long.
 Data: <p &#159;$&#246;           > 70 04 9F 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002623EF8F6F0, 16 bytes long.
 Data: < &#192; $&#246;           > 18 C0 9D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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