Task 38698197

Name test_824-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND3280_0
Workunit 31638728
Created 2 Nov 2026, 5:43:12 UTC
Sent 2 Nov 2026, 5:43:17 UTC
Report deadline 7 Nov 2026, 5:43:17 UTC
Received 2 Nov 2026, 6:39:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654704
Run time 21 min 29 sec
CPU time 19 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,149.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.10 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:18:35 (20188): wrapper (7.9.26016): starting
01:18:35 (20188): 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
01:18:36 (20188): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:18:36 (20188): 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
01:39:20 (20188): C:/Windows/system32/cmd.exe exited; CPU time 1160.656250
01:39:20 (20188): 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: 26021777 bytes.
Dumping objects ->
{3835391} normal block at 0x0000019F97DFC4F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x0000019F97DFC090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835369} normal block at 0x0000019F97DFB840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835358} normal block at 0x0000019F95D38B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x0000019F95D38AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835316} normal block at 0x0000019F97D75950, 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) : {3835303} normal block at 0x0000019F95D3D7C0, 8 bytes long.
 Data: <   &#151;&#159;   > 00 00 81 97 9F 01 00 00 
{3833955} normal block at 0x0000019F95D3CB40, 8 bytes long.
 Data: <@ &#214;&#149;&#159;   > 40 80 D6 95 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019F95D1A4A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019F95D1BED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019F95D3D9F0, 16 bytes long.
 Data: <( &#212;&#149;&#159;           > 28 12 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F95D3D680, 16 bytes long.
 Data: <  &#212;&#149;&#159;           > 00 12 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F95D41370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019F95D3D5E0, 16 bytes long.
 Data: <&#216; &#212;&#149;&#159;           > D8 11 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F95D3D4F0, 16 bytes long.
 Data: <&#176; &#212;&#149;&#159;           > B0 11 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019F95D3D130, 16 bytes long.
 Data: <  &#212;&#149;&#159;           > 88 11 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F95D3D900, 16 bytes long.
 Data: <` &#212;&#149;&#159;           > 60 11 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019F95D38C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019F95D3D860, 16 bytes long.
 Data: <(&#180;&#211;&#149;&#159;           > 28 B4 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F95D22BF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019F95D3CF00, 16 bytes long.
 Data: < &#180;&#211;&#149;&#159;           > 00 B4 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F95D3D360, 16 bytes long.
 Data: <&#216;&#179;&#211;&#149;&#159;           > D8 B3 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F95D3CFF0, 16 bytes long.
 Data: <&#176;&#179;&#211;&#149;&#159;           > B0 B3 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F95D3CFA0, 16 bytes long.
 Data: < &#179;&#211;&#149;&#159;           > 88 B3 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019F95D3D2C0, 16 bytes long.
 Data: <`&#179;&#211;&#149;&#159;           > 60 B3 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F95D3CE10, 16 bytes long.
 Data: <8&#179;&#211;&#149;&#159;           > 38 B3 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019F95D22830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000019F95D3D4A0, 16 bytes long.
 Data: < &#179;&#211;&#149;&#159;           > 10 B3 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F95D3B310, 320 bytes long.
 Data: <&#160;&#212;&#211;&#149;&#159;   0(&#210;&#149;&#159;   > A0 D4 D3 95 9F 01 00 00 30 28 D2 95 9F 01 00 00 
{273} normal block at 0x0000019F95D3CC30, 16 bytes long.
 Data: <@ &#212;&#149;&#159;           > 40 11 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F95D3CAA0, 16 bytes long.
 Data: <  &#212;&#149;&#159;           > 18 11 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019F95D227D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019F95D3CDC0, 16 bytes long.
 Data: <&#240; &#212;&#149;&#159;           > F0 10 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F95D22770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019F95D3D270, 16 bytes long.
 Data: <8 &#212;&#149;&#159;           > 38 10 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F95D3D400, 16 bytes long.
 Data: <  &#212;&#149;&#159;           > 10 10 D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F95D3D1D0, 16 bytes long.
 Data: <&#232; &#212;&#149;&#159;           > E8 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019F95D3CB90, 16 bytes long.
 Data: <&#192; &#212;&#149;&#159;           > C0 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F95D3D180, 16 bytes long.
 Data: <  &#212;&#149;&#159;           > 98 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019F95D3D0E0, 16 bytes long.
 Data: <p &#212;&#149;&#159;           > 70 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F95D3CEB0, 16 bytes long.
 Data: <&#208;&#135;&#211;&#149;&#159;           > D0 87 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019F95D387D0, 40 bytes long.
 Data: <&#176;&#206;&#211;&#149;&#159;   PY&#215;&#151;&#159;   > B0 CE D3 95 9F 01 00 00 50 59 D7 97 9F 01 00 00 
{259} normal block at 0x0000019F95D3CAF0, 16 bytes long.
 Data: <P &#212;&#149;&#159;           > 50 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F95D3D090, 16 bytes long.
 Data: <( &#212;&#149;&#159;           > 28 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019F95D22A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019F95D3D9A0, 16 bytes long.
 Data: <  &#212;&#149;&#159;           > 00 0F D4 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019F95D40F00, 992 bytes long.
 Data: <&#160;&#217;&#211;&#149;&#159;   p*&#210;&#149;&#159;   > A0 D9 D3 95 9F 01 00 00 70 2A D2 95 9F 01 00 00 
{91} normal block at 0x0000019F95D22AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019F95D3CD20, 16 bytes long.
 Data: <`&#135;&#211;&#149;&#159;           > 60 87 D3 95 9F 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019F95D38760, 40 bytes long.
 Data: < &#205;&#211;&#149;&#159;   &#208;*&#210;&#149;&#159;   > 20 CD D3 95 9F 01 00 00 D0 2A D2 95 9F 01 00 00 
{68} normal block at 0x0000019F95D3E1E0, 16 bytes long.
 Data: < &#234;\(&#246;           > 80 EA 5C 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F95D3DF10, 16 bytes long.
 Data: <@&#233;\(&#246;           > 40 E9 5C 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F95D3E190, 16 bytes long.
 Data: <&#248;WY(&#246;           > F8 57 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F95D3DEC0, 16 bytes long.
 Data: <&#216;WY(&#246;           > D8 57 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F95D3EDC0, 16 bytes long.
 Data: <P Y(&#246;           > 50 04 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F95D3E050, 16 bytes long.
 Data: <0 Y(&#246;           > 30 04 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F95D3ED20, 16 bytes long.
 Data: <&#224; Y(&#246;           > E0 02 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019F95D3EC80, 16 bytes long.
 Data: <  Y(&#246;           > 10 04 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019F95D3EC30, 16 bytes long.
 Data: <p Y(&#246;           > 70 04 59 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019F95D3EBE0, 16 bytes long.
 Data: < &#192;W(&#246;           > 18 C0 57 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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