Task 38698266

Name test_339-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND5521_0
Workunit 31638793
Created 2 Nov 2026, 7:43:08 UTC
Sent 2 Nov 2026, 7:43:11 UTC
Report deadline 7 Nov 2026, 7:43:11 UTC
Received 2 Nov 2026, 8:23:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654053
Run time 39 min 34 sec
CPU time 34 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 16,200.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.17 MB
Peak swap size 3.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:45:02 (53140): wrapper (7.9.26016): starting
08:45:02 (53140): 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
08:45:03 (53140): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:45:03 (53140): 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\1\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\1\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
09:23:20 (53140): C:/Windows/system32/cmd.exe exited; CPU time 2088.781250
09:23:20 (53140): 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: 33286437 bytes.
Dumping objects ->
{3835197} normal block at 0x000001CCF5A09B20, 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 0x000001CCF5A09500, 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 0x000001CCF5A09DC0, 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 0x000001CCF5A09AB0, 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 0x000001CCF5A098F0, 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 0x000001CCF76598B0, 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 0x000001CCF59E00F0, 8 bytes long.
 Data: <  &#155;&#245;&#204;   > 00 00 9B F5 CC 01 00 00 
{3833963} normal block at 0x000001CCF59DFAB0, 8 bytes long.
 Data: < &#229;&#171;&#245;&#204;   > 90 E5 AB F5 CC 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CCF59E1600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CCF59D6560, 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 0x000001CCF59E6AC0, 16 bytes long.
 Data: <&#232;]&#158;&#245;&#204;           > E8 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CCF59E6110, 16 bytes long.
 Data: <&#192;]&#158;&#245;&#204;           > C0 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CCF59DD9F0, 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 0x000001CCF59E6430, 16 bytes long.
 Data: < ]&#158;&#245;&#204;           > 98 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CCF59E6A70, 16 bytes long.
 Data: <p]&#158;&#245;&#204;           > 70 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CCF59E63E0, 16 bytes long.
 Data: <H]&#158;&#245;&#204;           > 48 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CCF59E6A20, 16 bytes long.
 Data: < ]&#158;&#245;&#204;           > 20 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CCF59E44E0, 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 0x000001CCF59E6660, 16 bytes long.
 Data: <x&#148; &#245;&#204;           > 78 94 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CCF59DE290, 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 0x000001CCF59E60C0, 16 bytes long.
 Data: <P&#148; &#245;&#204;           > 50 94 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CCF59E69D0, 16 bytes long.
 Data: <(&#148; &#245;&#204;           > 28 94 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CCF59E6840, 16 bytes long.
 Data: < &#148; &#245;&#204;           > 00 94 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CCF59E6890, 16 bytes long.
 Data: <&#216;&#147; &#245;&#204;           > D8 93 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CCF59E6CA0, 16 bytes long.
 Data: <&#176;&#147; &#245;&#204;           > B0 93 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CCF59E6390, 16 bytes long.
 Data: < &#147; &#245;&#204;           > 88 93 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CCF59DDAB0, 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 0x000001CCF59E6930, 16 bytes long.
 Data: <`&#147; &#245;&#204;           > 60 93 9D F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CCF59D9360, 320 bytes long.
 Data: <0i&#158;&#245;&#204;   &#176;&#218; &#245;&#204;   > 30 69 9E F5 CC 01 00 00 B0 DA 9D F5 CC 01 00 00 
{277} normal block at 0x000001CCF59E67A0, 16 bytes long.
 Data: < ]&#158;&#245;&#204;           > 00 5D 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CCF59E6980, 16 bytes long.
 Data: <&#216;\&#158;&#245;&#204;           > D8 5C 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CCF59DD810, 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 0x000001CCF59E6340, 16 bytes long.
 Data: <&#176;\&#158;&#245;&#204;           > B0 5C 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CCF59DDA50, 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 0x000001CCF59E67F0, 16 bytes long.
 Data: <&#248;[&#158;&#245;&#204;           > F8 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CCF59E62F0, 16 bytes long.
 Data: <&#208;[&#158;&#245;&#204;           > D0 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CCF59E68E0, 16 bytes long.
 Data: <&#168;[&#158;&#245;&#204;           > A8 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CCF59E6BB0, 16 bytes long.
 Data: < [&#158;&#245;&#204;           > 80 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CCF59E0050, 16 bytes long.
 Data: <X[&#158;&#245;&#204;           > 58 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CCF59E02D0, 16 bytes long.
 Data: <0[&#158;&#245;&#204;           > 30 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CCF59E0000, 16 bytes long.
 Data: <&#176;B&#158;&#245;&#204;           > B0 42 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CCF59E42B0, 40 bytes long.
 Data: <  &#158;&#245;&#204;   &#176; e&#247;&#204;   > 00 00 9E F5 CC 01 00 00 B0 98 65 F7 CC 01 00 00 
{263} normal block at 0x000001CCF59DFBF0, 16 bytes long.
 Data: < [&#158;&#245;&#204;           > 10 5B 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CCF59DF880, 16 bytes long.
 Data: <&#232;Z&#158;&#245;&#204;           > E8 5A 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CCF59DD990, 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 0x000001CCF59DFD80, 16 bytes long.
 Data: <&#192;Z&#158;&#245;&#204;           > C0 5A 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CCF59E5AC0, 992 bytes long.
 Data: < &#253; &#245;&#204;    &#217; &#245;&#204;   > 80 FD 9D F5 CC 01 00 00 90 D9 9D F5 CC 01 00 00 
{95} normal block at 0x000001CCF59DE2F0, 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 0x000001CCF59DFFB0, 16 bytes long.
 Data: <pD&#158;&#245;&#204;           > 70 44 9E F5 CC 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CCF59E4470, 40 bytes long.
 Data: <&#176;&#255; &#245;&#204;   &#240;&#226; &#245;&#204;   > B0 FF 9D F5 CC 01 00 00 F0 E2 9D F5 CC 01 00 00 
{72} normal block at 0x000001CCF59DFA10, 16 bytes long.
 Data: < &#234;B&#225;&#247;           > 80 EA 42 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CCF59E0280, 16 bytes long.
 Data: <@&#233;B&#225;&#247;           > 40 E9 42 E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CCF59E01E0, 16 bytes long.
 Data: <&#248;W?&#225;&#247;           > F8 57 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CCF59DFC90, 16 bytes long.
 Data: <&#216;W?&#225;&#247;           > D8 57 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CCF59DF6A0, 16 bytes long.
 Data: <P ?&#225;&#247;           > 50 04 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CCF59E0320, 16 bytes long.
 Data: <0 ?&#225;&#247;           > 30 04 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CCF59DFF60, 16 bytes long.
 Data: <&#224; ?&#225;&#247;           > E0 02 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CCF59DFD30, 16 bytes long.
 Data: <  ?&#225;&#247;           > 10 04 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CCF59DFC40, 16 bytes long.
 Data: <p ?&#225;&#247;           > 70 04 3F E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CCF59DFDD0, 16 bytes long.
 Data: < &#192;=&#225;&#247;           > 18 C0 3D E1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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