Task 38699046

Name test_540-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND5545_1
Workunit 31639492
Created 3 Nov 2026, 11:58:29 UTC
Sent 3 Nov 2026, 11:58:34 UTC
Report deadline 8 Nov 2026, 11:58:34 UTC
Received 3 Nov 2026, 12:21:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 19 min 41 sec
CPU time 17 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.92 MB
Peak swap size 6.98 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:01:25 (32428): wrapper (7.9.26016): starting
13:01:25 (32428): 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
13:01:26 (32428): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:01:26 (32428): 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
13:20:30 (32428): C:/Windows/system32/cmd.exe exited; CPU time 1077.343750
13:20:30 (32428): 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: 18238749 bytes.
Dumping objects ->
{3835231} normal block at 0x0000019418838CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000194188396D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000019418839740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000194188392E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000019418838E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001941A5283C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001941A3CE380, 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) : {3835142} normal block at 0x000001941880DC20, 8 bytes long.
 Data: <  &#200; &#148;   > 00 00 C8 18 94 01 00 00 
{3834545} normal block at 0x000001941A3CE520, 141 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 0x000001941880DBD0, 8 bytes long.
 Data: <&#192;&#195;&#131; &#148;   > C0 C3 83 18 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019418811120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019418805FA0, 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 0x0000019418816220, 16 bytes long.
 Data: <&#184;X  &#148;           > B8 58 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019418815B90, 16 bytes long.
 Data: < X  &#148;           > 90 58 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001941880F410, 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 0x0000019418816720, 16 bytes long.
 Data: <hX  &#148;           > 68 58 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019418815C80, 16 bytes long.
 Data: <@X  &#148;           > 40 58 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019418815EB0, 16 bytes long.
 Data: < X  &#148;           > 18 58 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000194188160E0, 16 bytes long.
 Data: <&#240;W  &#148;           > F0 57 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019418813DF0, 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 0x0000019418816130, 16 bytes long.
 Data: <&#216;&#240;  &#148;           > D8 F0 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001941880F230, 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 0x0000019418816810, 16 bytes long.
 Data: <&#176;&#240;  &#148;           > B0 F0 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019418816680, 16 bytes long.
 Data: < &#240;  &#148;           > 88 F0 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019418815BE0, 16 bytes long.
 Data: <`&#240;  &#148;           > 60 F0 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019418815C30, 16 bytes long.
 Data: <8&#240;  &#148;           > 38 F0 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019418815D20, 16 bytes long.
 Data: < &#240;  &#148;           > 10 F0 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019418816770, 16 bytes long.
 Data: <&#232;&#239;  &#148;           > E8 EF 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001941880FAD0, 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 0x0000019418815A50, 16 bytes long.
 Data: <&#192;&#239;  &#148;           > C0 EF 7F 18 94 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000194187FEFC0, 320 bytes long.
 Data: <PZ  &#148;   &#208;&#250;  &#148;   > 50 5A 81 18 94 01 00 00 D0 FA 80 18 94 01 00 00 
{277} normal block at 0x0000019418815F50, 16 bytes long.
 Data: <&#208;W  &#148;           > D0 57 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000194188163B0, 16 bytes long.
 Data: <&#168;W  &#148;           > A8 57 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001941880F830, 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 0x0000019418816630, 16 bytes long.
 Data: < W  &#148;           > 80 57 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001941880ECF0, 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 0x00000194188165E0, 16 bytes long.
 Data: <&#200;V  &#148;           > C8 56 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000194188167C0, 16 bytes long.
 Data: <&#160;V  &#148;           > A0 56 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019418815A00, 16 bytes long.
 Data: <xV  &#148;           > 78 56 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019418816180, 16 bytes long.
 Data: <PV  &#148;           > 50 56 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019418815FF0, 16 bytes long.
 Data: <(V  &#148;           > 28 56 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001941880D6D0, 16 bytes long.
 Data: < V  &#148;           > 00 56 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001941880D5E0, 16 bytes long.
 Data: < 9  &#148;           > 90 39 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019418813990, 40 bytes long.
 Data: <&#224;&#213;  &#148;   &#192;&#131;R &#148;   > E0 D5 80 18 94 01 00 00 C0 83 52 1A 94 01 00 00 
{263} normal block at 0x000001941880E0D0, 16 bytes long.
 Data: <&#224;U  &#148;           > E0 55 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001941880E030, 16 bytes long.
 Data: <&#184;U  &#148;           > B8 55 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001941880F290, 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 0x000001941880D4A0, 16 bytes long.
 Data: < U  &#148;           > 90 55 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019418815590, 992 bytes long.
 Data: <&#160;&#212;  &#148;    &#242;  &#148;   > A0 D4 80 18 94 01 00 00 90 F2 80 18 94 01 00 00 
{95} normal block at 0x000001941880EC30, 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 0x000001941880D8B0, 16 bytes long.
 Data: < :  &#148;           > 00 3A 81 18 94 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019418813A00, 40 bytes long.
 Data: <&#176;&#216;  &#148;   0&#236;  &#148;   > B0 D8 80 18 94 01 00 00 30 EC 80 18 94 01 00 00 
{72} normal block at 0x000001941880DF40, 16 bytes long.
 Data: < &#234;&#130;&#156;&#246;           > 80 EA 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001941880D770, 16 bytes long.
 Data: <@&#233;&#130;&#156;&#246;           > 40 E9 82 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001941880D720, 16 bytes long.
 Data: <&#248;W &#156;&#246;           > F8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001941880D7C0, 16 bytes long.
 Data: <&#216;W &#156;&#246;           > D8 57 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001941880D680, 16 bytes long.
 Data: <P  &#156;&#246;           > 50 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001941880E120, 16 bytes long.
 Data: <0  &#156;&#246;           > 30 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001941880DEA0, 16 bytes long.
 Data: <&#224;  &#156;&#246;           > E0 02 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001941880DD60, 16 bytes long.
 Data: <   &#156;&#246;           > 10 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001941880D4F0, 16 bytes long.
 Data: <p  &#156;&#246;           > 70 04 7F 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001941880D860, 16 bytes long.
 Data: < &#192;}&#156;&#246;           > 18 C0 7D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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