Task 38678588

Name test_941-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND6837_0
Workunit 31620402
Created 26 Oct 2026, 17:53:45 UTC
Sent 26 Oct 2026, 17:53:48 UTC
Report deadline 31 Oct 2026, 17:53:48 UTC
Received 26 Oct 2026, 18:48:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610527
Run time 52 min 9 sec
CPU time 45 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,741.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.25 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:56:41 (6708): wrapper (7.9.26016): starting
12:56:41 (6708): 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
12:56:43 (6708): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:43 (6708): 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\19\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\19\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
13:47:23 (6708): C:/Windows/system32/cmd.exe exited; CPU time 2702.546875
13:47:23 (6708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 55047087 bytes.
Dumping objects ->
{3835255} normal block at 0x0000025CC1444CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000025CC1444C50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025CC1444B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x0000025CC1444A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000025CC1444940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x0000025CC3248570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000025CC1436620, 255 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) : {3835166} normal block at 0x0000025CC1440580, 8 bytes long.
 Data: <  &#148;&#193;\   > 00 00 94 C1 5C 02 00 00 
{3834567} normal block at 0x0000025CC1436C60, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000025CC1440800, 8 bytes long.
 Data: <&#176;&#227; &#195;\   > B0 E3 15 C3 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025CC1436260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025CC1437110, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000025CC1445850, 16 bytes long.
 Data: <&#200;gD&#193;\           > C8 67 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025CC1446430, 16 bytes long.
 Data: <&#160;gD&#193;\           > A0 67 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025CC14409B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000025CC1445B20, 16 bytes long.
 Data: <xgD&#193;\           > 78 67 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025CC1445940, 16 bytes long.
 Data: <PgD&#193;\           > 50 67 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025CC1445F80, 16 bytes long.
 Data: <(gD&#193;\           > 28 67 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025CC1446390, 16 bytes long.
 Data: < gD&#193;\           > 00 67 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025CC1444F60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000025CC1446110, 16 bytes long.
 Data: < &#248;C&#193;\           > 98 F8 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025CC1441790, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000025CC14459E0, 16 bytes long.
 Data: <p&#248;C&#193;\           > 70 F8 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025CC1445D50, 16 bytes long.
 Data: <H&#248;C&#193;\           > 48 F8 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025CC1446250, 16 bytes long.
 Data: < &#248;C&#193;\           > 20 F8 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025CC1445800, 16 bytes long.
 Data: <&#248;&#247;C&#193;\           > F8 F7 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025CC1446340, 16 bytes long.
 Data: <&#208;&#247;C&#193;\           > D0 F7 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025CC14457B0, 16 bytes long.
 Data: <&#168;&#247;C&#193;\           > A8 F7 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025CC1440A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000025CC1445EE0, 16 bytes long.
 Data: < &#247;C&#193;\           > 80 F7 43 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025CC143F780, 320 bytes long.
 Data: <&#224;^D&#193;\   p D&#193;\   > E0 5E 44 C1 5C 02 00 00 70 0A 44 C1 5C 02 00 00 
{277} normal block at 0x0000025CC1446200, 16 bytes long.
 Data: <&#224;fD&#193;\           > E0 66 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025CC14461B0, 16 bytes long.
 Data: <&#184;fD&#193;\           > B8 66 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025CC1440EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000025CC1445990, 16 bytes long.
 Data: < fD&#193;\           > 90 66 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025CC1440BF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000025CC1446020, 16 bytes long.
 Data: <&#216;eD&#193;\           > D8 65 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025CC1446160, 16 bytes long.
 Data: <&#176;eD&#193;\           > B0 65 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025CC1445710, 16 bytes long.
 Data: < eD&#193;\           > 88 65 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025CC1445FD0, 16 bytes long.
 Data: <`eD&#193;\           > 60 65 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025CC14456C0, 16 bytes long.
 Data: <8eD&#193;\           > 38 65 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025CC1446070, 16 bytes long.
 Data: < eD&#193;\           > 10 65 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025CC1445C10, 16 bytes long.
 Data: < JD&#193;\           > 90 4A 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025CC1444A90, 40 bytes long.
 Data: < \D&#193;\   p&#133;$&#195;\   > 10 5C 44 C1 5C 02 00 00 70 85 24 C3 5C 02 00 00 
{263} normal block at 0x0000025CC1445E90, 16 bytes long.
 Data: <&#240;dD&#193;\           > F0 64 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025CC1445D00, 16 bytes long.
 Data: <&#200;dD&#193;\           > C8 64 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025CC1440B30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000025CC1445CB0, 16 bytes long.
 Data: <&#160;dD&#193;\           > A0 64 44 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025CC14464A0, 992 bytes long.
 Data: <&#176;\D&#193;\   0 D&#193;\   > B0 5C 44 C1 5C 02 00 00 30 0B 44 C1 5C 02 00 00 
{95} normal block at 0x0000025CC14412B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000025CC143FB30, 16 bytes long.
 Data: <0&#215;B&#193;\           > 30 D7 42 C1 5C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000025CC142D730, 40 bytes long.
 Data: <0&#251;C&#193;\   &#176; D&#193;\   > 30 FB 43 C1 5C 02 00 00 B0 12 44 C1 5C 02 00 00 
{72} normal block at 0x0000025CC143FEA0, 16 bytes long.
 Data: < &#234;MB&#246;           > 80 EA 4D 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025CC143FC70, 16 bytes long.
 Data: <@&#233;MB&#246;           > 40 E9 4D 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025CC143FD60, 16 bytes long.
 Data: <&#248;WJB&#246;           > F8 57 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025CC143FA90, 16 bytes long.
 Data: <&#216;WJB&#246;           > D8 57 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025CC143F9F0, 16 bytes long.
 Data: <P JB&#246;           > 50 04 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025CC1440030, 16 bytes long.
 Data: <0 JB&#246;           > 30 04 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025CC143FE50, 16 bytes long.
 Data: <&#224; JB&#246;           > E0 02 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025CC1440490, 16 bytes long.
 Data: <  JB&#246;           > 10 04 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025CC14408A0, 16 bytes long.
 Data: <p JB&#246;           > 70 04 4A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025CC14406C0, 16 bytes long.
 Data: < &#192;HB&#246;           > 18 C0 48 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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