Task 38675191

Name test_805-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND1243_0
Workunit 31617187
Created 26 Oct 2026, 7:35:42 UTC
Sent 26 Oct 2026, 7:35:45 UTC
Report deadline 31 Oct 2026, 7:35:45 UTC
Received 26 Oct 2026, 8:11:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580951
Run time 30 min 7 sec
CPU time 28 min 36 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 18,926.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.31 MB
Peak swap size 3.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
08:40:45 (11184): wrapper (7.9.26016): starting
08:40:45 (11184): 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
08:40:47 (11184): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:47 (11184): 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
09:09:53 (11184): C:/Windows/system32/cmd.exe exited; CPU time 1716.125000
09:09:53 (11184): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 26750811 bytes.
Dumping objects ->
{3835287} normal block at 0x000001F6D12263F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001F6D1225C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001F6D1226620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x000001F6D1226380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001F6D1225E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x000001F6D2D5D410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000001F6D2E4ED90, 145 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) : {3835198} normal block at 0x000001F6D11F8E00, 8 bytes long.
 Data: <  &#181;&#210;&#246;   > 00 00 B5 D2 F6 01 00 00 
{3834558} normal block at 0x000001F6D2E4EA50, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001F6D11F9170, 8 bytes long.
 Data: <0&#154;"&#209;&#246;   > 30 9A 22 D1 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001F6D1201490, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F6D11FE5F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001F6D1202D40, 16 bytes long.
 Data: <&#200;6 &#209;&#246;           > C8 36 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6D12026B0, 16 bytes long.
 Data: <&#160;6 &#209;&#246;           > A0 36 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6D11F7C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001F6D12024D0, 16 bytes long.
 Data: <x6 &#209;&#246;           > 78 36 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6D1202980, 16 bytes long.
 Data: <P6 &#209;&#246;           > 50 36 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F6D12025C0, 16 bytes long.
 Data: <(6 &#209;&#246;           > 28 36 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6D1202660, 16 bytes long.
 Data: < 6 &#209;&#246;           > 00 36 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F6D11FECA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001F6D1202BB0, 16 bytes long.
 Data: < &#229; &#209;&#246;           > 88 E5 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6D11F7590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001F6D1202480, 16 bytes long.
 Data: <`&#229; &#209;&#246;           > 60 E5 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6D1202CF0, 16 bytes long.
 Data: <8&#229; &#209;&#246;           > 38 E5 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6D1202AC0, 16 bytes long.
 Data: < &#229; &#209;&#246;           > 10 E5 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F6D12028E0, 16 bytes long.
 Data: <&#232;&#228; &#209;&#246;           > E8 E4 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F6D1202E80, 16 bytes long.
 Data: <&#192;&#228; &#209;&#246;           > C0 E4 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6D1202430, 16 bytes long.
 Data: < &#228; &#209;&#246;           > 98 E4 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F6D11F7F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001F6D1202CA0, 16 bytes long.
 Data: <p&#228; &#209;&#246;           > 70 E4 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6D11FE470, 320 bytes long.
 Data: <&#160;, &#209;&#246;   P  &#209;&#246;   > A0 2C 20 D1 F6 01 00 00 50 7F 1F D1 F6 01 00 00 
{270} normal block at 0x000001F6D12032E0, 16 bytes long.
 Data: <&#224;5 &#209;&#246;           > E0 35 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6D1203240, 16 bytes long.
 Data: <&#184;5 &#209;&#246;           > B8 35 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F6D11F7EF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001F6D1202890, 16 bytes long.
 Data: < 5 &#209;&#246;           > 90 35 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6D11F74D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001F6D1202610, 16 bytes long.
 Data: <&#216;4 &#209;&#246;           > D8 34 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6D1202E30, 16 bytes long.
 Data: <&#176;4 &#209;&#246;           > B0 34 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F6D12031F0, 16 bytes long.
 Data: < 4 &#209;&#246;           > 88 34 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F6D1202A70, 16 bytes long.
 Data: <`4 &#209;&#246;           > 60 34 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F6D12023E0, 16 bytes long.
 Data: <84 &#209;&#246;           > 38 34 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F6D1202840, 16 bytes long.
 Data: < 4 &#209;&#246;           > 10 34 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F6D1202C00, 16 bytes long.
 Data: < &#233; &#209;&#246;           > 90 E9 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F6D11FE990, 40 bytes long.
 Data: < , &#209;&#246;    &#212;&#213;&#210;&#246;   > 00 2C 20 D1 F6 01 00 00 10 D4 D5 D2 F6 01 00 00 
{256} normal block at 0x000001F6D1203290, 16 bytes long.
 Data: <&#240;3 &#209;&#246;           > F0 33 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F6D1202F20, 16 bytes long.
 Data: <&#200;3 &#209;&#246;           > C8 33 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F6D11F7E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001F6D1202930, 16 bytes long.
 Data: <&#160;3 &#209;&#246;           > A0 33 20 D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F6D12033A0, 992 bytes long.
 Data: <0) &#209;&#246;   0~ &#209;&#246;   > 30 29 20 D1 F6 01 00 00 30 7E 1F D1 F6 01 00 00 
{88} normal block at 0x000001F6D11F7410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001F6D11F8DB0, 16 bytes long.
 Data: <P&#235; &#209;&#246;           > 50 EB 1F D1 F6 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001F6D11FEB50, 40 bytes long.
 Data: <&#176;  &#209;&#246;    t &#209;&#246;   > B0 8D 1F D1 F6 01 00 00 10 74 1F D1 F6 01 00 00 
{65} normal block at 0x000001F6D11F8D10, 16 bytes long.
 Data: < &#234;&#149;L&#246;           > 80 EA 95 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F6D11F8A90, 16 bytes long.
 Data: <@&#233;&#149;L&#246;           > 40 E9 95 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F6D11F8FE0, 16 bytes long.
 Data: <&#248;W&#146;L&#246;           > F8 57 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F6D11F8900, 16 bytes long.
 Data: <&#216;W&#146;L&#246;           > D8 57 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F6D11F8A40, 16 bytes long.
 Data: <P &#146;L&#246;           > 50 04 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F6D11F8630, 16 bytes long.
 Data: <0 &#146;L&#246;           > 30 04 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F6D11F8AE0, 16 bytes long.
 Data: <&#224; &#146;L&#246;           > E0 02 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F6D11F88B0, 16 bytes long.
 Data: <  &#146;L&#246;           > 10 04 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F6D11F8C70, 16 bytes long.
 Data: <p &#146;L&#246;           > 70 04 92 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F6D11F89F0, 16 bytes long.
 Data: < &#192; L&#246;           > 18 C0 90 4C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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