Task 38656145

Name test_112-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4106_0
Workunit 31599888
Created 24 Oct 2026, 10:21:17 UTC
Sent 24 Oct 2026, 10:21:21 UTC
Report deadline 29 Oct 2026, 10:21:21 UTC
Received 24 Oct 2026, 12:57:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653804
Run time 33 min 12 sec
CPU time 31 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.25 MB
Peak swap size 5.34 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:24:05 (10308): wrapper (7.9.26016): starting
07:24:05 (10308): 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
07:24:06 (10308): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:24:06 (10308): 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
07:56:58 (10308): C:/Windows/system32/cmd.exe exited; CPU time 1912.515625
07:56:58 (10308): 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: 41832711 bytes.
Dumping objects ->
{3835276} normal block at 0x000001A50C425F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001A50C426070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001A50C4257B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001A50A6C5050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001A50A6C5750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001A50C3CA1B0, 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) : {3835188} normal block at 0x000001A50A6BDAE0, 8 bytes long.
 Data: <  &#207; &#165;   > 00 00 CF 0A A5 01 00 00 
{3833963} normal block at 0x000001A50A6BDC20, 8 bytes long.
 Data: < &#230;y &#165;   > 10 E6 79 0A A5 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A50A6C2290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A50A6B6460, 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 0x000001A50A6C6340, 16 bytes long.
 Data: <Hol &#165;           > 48 6F 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A50A6C6250, 16 bytes long.
 Data: < ol &#165;           > 20 6F 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A50A6BF740, 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 0x000001A50A6C6480, 16 bytes long.
 Data: <&#248;nl &#165;           > F8 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A50A6C6570, 16 bytes long.
 Data: <&#208;nl &#165;           > D0 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A50A6C62A0, 16 bytes long.
 Data: <&#168;nl &#165;           > A8 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A50A6C6430, 16 bytes long.
 Data: < nl &#165;           > 80 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A50A6C5280, 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 0x000001A50A6C6200, 16 bytes long.
 Data: <(&#149;k &#165;           > 28 95 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A50A6BFC80, 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 0x000001A50A6C6700, 16 bytes long.
 Data: < &#149;k &#165;           > 00 95 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A50A6C6890, 16 bytes long.
 Data: <&#216;&#148;k &#165;           > D8 94 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A50A6C6840, 16 bytes long.
 Data: <&#176;&#148;k &#165;           > B0 94 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A50A6C5DA0, 16 bytes long.
 Data: < &#148;k &#165;           > 88 94 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A50A6C67F0, 16 bytes long.
 Data: <`&#148;k &#165;           > 60 94 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A50A6C61B0, 16 bytes long.
 Data: <8&#148;k &#165;           > 38 94 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A50A6BF680, 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 0x000001A50A6C6390, 16 bytes long.
 Data: < &#148;k &#165;           > 10 94 6B 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A50A6B9410, 320 bytes long.
 Data: < cl &#165;    &#246;k &#165;   > 90 63 6C 0A A5 01 00 00 80 F6 6B 0A A5 01 00 00 
{277} normal block at 0x000001A50A6C6A70, 16 bytes long.
 Data: <`nl &#165;           > 60 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A50A6C6A20, 16 bytes long.
 Data: <8nl &#165;           > 38 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A50A6BF5C0, 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 0x000001A50A6C6160, 16 bytes long.
 Data: < nl &#165;           > 10 6E 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A50A6C0040, 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 0x000001A50A6C5EE0, 16 bytes long.
 Data: <Xml &#165;           > 58 6D 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A50A6C6BB0, 16 bytes long.
 Data: <0ml &#165;           > 30 6D 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A50A6C5FD0, 16 bytes long.
 Data: < ml &#165;           > 08 6D 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A50A6C5E40, 16 bytes long.
 Data: <&#224;ll &#165;           > E0 6C 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A50A6C63E0, 16 bytes long.
 Data: <&#184;ll &#165;           > B8 6C 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A50A6C6750, 16 bytes long.
 Data: < ll &#165;           > 90 6C 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A50A6C6930, 16 bytes long.
 Data: <`Sl &#165;           > 60 53 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A50A6C5360, 40 bytes long.
 Data: <0il &#165;   &#176;&#161;< &#165;   > 30 69 6C 0A A5 01 00 00 B0 A1 3C 0C A5 01 00 00 
{263} normal block at 0x000001A50A6C6520, 16 bytes long.
 Data: <pll &#165;           > 70 6C 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A50A6C67A0, 16 bytes long.
 Data: <Hll &#165;           > 48 6C 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A50A6BFF80, 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 0x000001A50A6C5F80, 16 bytes long.
 Data: < ll &#165;           > 20 6C 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A50A6C6C20, 992 bytes long.
 Data: < _l &#165;    &#255;k &#165;   > 80 5F 6C 0A A5 01 00 00 80 FF 6B 0A A5 01 00 00 
{95} normal block at 0x000001A50A6C0400, 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 0x000001A50A6BE0D0, 16 bytes long.
 Data: < Rl &#165;           > 10 52 6C 0A A5 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A50A6C5210, 40 bytes long.
 Data: <&#208;&#224;k &#165;     l &#165;   > D0 E0 6B 0A A5 01 00 00 00 04 6C 0A A5 01 00 00 
{72} normal block at 0x000001A50A6BE490, 16 bytes long.
 Data: < &#234;7&#255;&#247;           > 80 EA 37 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A50A6BE440, 16 bytes long.
 Data: <@&#233;7&#255;&#247;           > 40 E9 37 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A50A6BE350, 16 bytes long.
 Data: <&#248;W4&#255;&#247;           > F8 57 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A50A6BE4E0, 16 bytes long.
 Data: <&#216;W4&#255;&#247;           > D8 57 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A50A6BD900, 16 bytes long.
 Data: <P 4&#255;&#247;           > 50 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A50A6BDA90, 16 bytes long.
 Data: <0 4&#255;&#247;           > 30 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A50A6BE210, 16 bytes long.
 Data: <&#224; 4&#255;&#247;           > E0 02 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A50A6BDB30, 16 bytes long.
 Data: <  4&#255;&#247;           > 10 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A50A6BDDB0, 16 bytes long.
 Data: <p 4&#255;&#247;           > 70 04 34 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A50A6BE3F0, 16 bytes long.
 Data: < &#192;2&#255;&#247;           > 18 C0 32 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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