Task 38687020

Name test_999-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0548_0
Workunit 31628426
Created 28 Oct 2026, 5:34:25 UTC
Sent 28 Oct 2026, 5:34:27 UTC
Report deadline 2 Nov 2026, 5:34:27 UTC
Received 28 Oct 2026, 7:06:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 496592
Run time 43 min 17 sec
CPU time 42 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,334.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.62 MB
Peak swap size 3.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
07:21:09 (5532): wrapper (7.9.26016): starting
07:21:09 (5532): 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
07:21:10 (5532): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:21:10 (5532): 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
08:04:58 (5532): C:/Windows/system32/cmd.exe exited; CPU time 2567.015625
08:04:58 (5532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 36426765 bytes.
Dumping objects ->
{3835361} normal block at 0x000001CA356715D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835350} normal block at 0x000001CA35670FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x000001CA35671020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835328} normal block at 0x000001CA35670ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835317} normal block at 0x000001CA35670F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835286} normal block at 0x000001CA3574BF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001CA33CAEEC0, 141 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) : {3835272} normal block at 0x000001CA33C56BE0, 8 bytes long.
 Data: <  h5&#202;   > 00 00 68 35 CA 01 00 00 
{3834603} normal block at 0x000001CA33CAE840, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001CA33C57400, 8 bytes long.
 Data: <`&#246;&#202;3&#202;   > 60 F6 CA 33 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001CA33C619D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CA33C46020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001CA33C63500, 16 bytes long.
 Data: <&#200;>&#198;3&#202;           > C8 3E C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA33C62830, 16 bytes long.
 Data: <&#160;>&#198;3&#202;           > A0 3E C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CA33C5BF10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001CA33C62C90, 16 bytes long.
 Data: <x>&#198;3&#202;           > 78 3E C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CA33C62BF0, 16 bytes long.
 Data: <P>&#198;3&#202;           > 50 3E C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CA33C62BA0, 16 bytes long.
 Data: <(>&#198;3&#202;           > 28 3E C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CA33C627E0, 16 bytes long.
 Data: < >&#198;3&#202;           > 00 3E C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CA33C5D950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001CA33C630A0, 16 bytes long.
 Data: <&#184;_&#196;3&#202;           > B8 5F C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA33C5C2D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001CA33C62A60, 16 bytes long.
 Data: < _&#196;3&#202;           > 90 5F C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CA33C63050, 16 bytes long.
 Data: <h_&#196;3&#202;           > 68 5F C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA33C62F60, 16 bytes long.
 Data: <@_&#196;3&#202;           > 40 5F C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CA33C62F10, 16 bytes long.
 Data: < _&#196;3&#202;           > 18 5F C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CA33C62E20, 16 bytes long.
 Data: <&#240;^&#196;3&#202;           > F0 5E C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA33C63000, 16 bytes long.
 Data: <&#200;^&#196;3&#202;           > C8 5E C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CA33C5BE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001CA33C63280, 16 bytes long.
 Data: <&#160;^&#196;3&#202;           > A0 5E C4 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CA33C45EA0, 320 bytes long.
 Data: < 2&#198;3&#202;   P&#190;&#197;3&#202;   > 80 32 C6 33 CA 01 00 00 50 BE C5 33 CA 01 00 00 
{271} normal block at 0x000001CA33C62E70, 16 bytes long.
 Data: <&#224;=&#198;3&#202;           > E0 3D C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA33C633C0, 16 bytes long.
 Data: <&#184;=&#198;3&#202;           > B8 3D C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CA33C5C270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001CA33C63140, 16 bytes long.
 Data: < =&#198;3&#202;           > 90 3D C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA33C5B730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001CA33C62B50, 16 bytes long.
 Data: <&#216;<&#198;3&#202;           > D8 3C C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CA33C62D80, 16 bytes long.
 Data: <&#176;<&#198;3&#202;           > B0 3C C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA33C63410, 16 bytes long.
 Data: < <&#198;3&#202;           > 88 3C C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CA33C62B00, 16 bytes long.
 Data: <`<&#198;3&#202;           > 60 3C C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CA33C62A10, 16 bytes long.
 Data: <8<&#198;3&#202;           > 38 3C C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CA33C629C0, 16 bytes long.
 Data: < <&#198;3&#202;           > 10 3C C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CA33C62C40, 16 bytes long.
 Data: <&#224;&#216;&#197;3&#202;           > E0 D8 C5 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CA33C5D8E0, 40 bytes long.
 Data: <@,&#198;3&#202;    &#191;t5&#202;   > 40 2C C6 33 CA 01 00 00 90 BF 74 35 CA 01 00 00 
{257} normal block at 0x000001CA33C63730, 16 bytes long.
 Data: <&#240;;&#198;3&#202;           > F0 3B C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CA33C63460, 16 bytes long.
 Data: <&#200;;&#198;3&#202;           > C8 3B C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CA33C5C210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001CA33C62970, 16 bytes long.
 Data: <&#160;;&#198;3&#202;           > A0 3B C6 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CA33C63BA0, 992 bytes long.
 Data: <p)&#198;3&#202;    &#194;&#197;3&#202;   > 70 29 C6 33 CA 01 00 00 10 C2 C5 33 CA 01 00 00 
{89} normal block at 0x000001CA33C5C030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001CA33C569B0, 16 bytes long.
 Data: < &#216;&#197;3&#202;           > 00 D8 C5 33 CA 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001CA33C5D800, 40 bytes long.
 Data: <&#176;i&#197;3&#202;   0&#192;&#197;3&#202;   > B0 69 C5 33 CA 01 00 00 30 C0 C5 33 CA 01 00 00 
{66} normal block at 0x000001CA33C57360, 16 bytes long.
 Data: < &#234;&&#183;&#246;           > 80 EA 26 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA33C57540, 16 bytes long.
 Data: <@&#233;&&#183;&#246;           > 40 E9 26 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA33C56FF0, 16 bytes long.
 Data: <&#248;W#&#183;&#246;           > F8 57 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA33C56B40, 16 bytes long.
 Data: <&#216;W#&#183;&#246;           > D8 57 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CA33C57630, 16 bytes long.
 Data: <P #&#183;&#246;           > 50 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CA33C56E10, 16 bytes long.
 Data: <0 #&#183;&#246;           > 30 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CA33C56960, 16 bytes long.
 Data: <&#224; #&#183;&#246;           > E0 02 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CA33C56CD0, 16 bytes long.
 Data: <  #&#183;&#246;           > 10 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CA33C56E60, 16 bytes long.
 Data: <p #&#183;&#246;           > 70 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CA33C57310, 16 bytes long.
 Data: < &#192;!&#183;&#246;           > 18 C0 21 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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