Task 38684497

Name test_111-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND4126_0
Workunit 31626009
Created 27 Oct 2026, 16:39:19 UTC
Sent 27 Oct 2026, 16:39:23 UTC
Report deadline 1 Nov 2026, 16:39:23 UTC
Received 27 Oct 2026, 23:53:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 1 hours 48 min 27 sec
CPU time 1 hours 42 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.82 MB
Peak swap size 6.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:05:26 (16848): wrapper (7.9.26016): starting
18:05:26 (16848): 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
18:05:29 (16848): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:29 (16848): 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
19:52:58 (16848): C:/Windows/system32/cmd.exe exited; CPU time 6155.125000
19:52:58 (16848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 78562067 bytes.
Dumping objects ->
{3835209} normal block at 0x0000017B26017070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x0000017B26017230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000017B26017460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835176} normal block at 0x0000017B26017620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000017B260173F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835134} normal block at 0x0000017B27B42E60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835123} normal block at 0x0000017B27B5CE30, 102 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) : {3835120} normal block at 0x0000017B25FE62A0, 8 bytes long.
 Data: <  &#250;%{   > 00 00 FA 25 7B 01 00 00 
{3834523} normal block at 0x0000017B27B5D300, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000017B25FE6D40, 8 bytes long.
 Data: <P &#189;'{   > 50 13 BD 27 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000017B25FF2A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017B25FDB100, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000017B25FF41F0, 16 bytes long.
 Data: <(K&#255;%{           > 28 4B FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017B25FF3CF0, 16 bytes long.
 Data: < K&#255;%{           > 00 4B FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017B25FECAF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000017B25FF3A70, 16 bytes long.
 Data: <&#216;J&#255;%{           > D8 4A FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017B25FF4060, 16 bytes long.
 Data: <&#176;J&#255;%{           > B0 4A FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017B25FF4150, 16 bytes long.
 Data: < J&#255;%{           > 88 4A FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017B25FF4790, 16 bytes long.
 Data: <`J&#255;%{           > 60 4A FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017B25FEB170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000017B25FF40B0, 16 bytes long.
 Data: <(&#192;&#254;%{           > 28 C0 FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017B25FECCD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000017B25FF3F20, 16 bytes long.
 Data: < &#192;&#254;%{           > 00 C0 FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017B25FF39D0, 16 bytes long.
 Data: <&#216;&#191;&#254;%{           > D8 BF FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017B25FF44C0, 16 bytes long.
 Data: <&#176;&#191;&#254;%{           > B0 BF FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017B25FF3890, 16 bytes long.
 Data: < &#191;&#254;%{           > 88 BF FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017B25FF3E80, 16 bytes long.
 Data: <`&#191;&#254;%{           > 60 BF FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017B25FF4600, 16 bytes long.
 Data: <8&#191;&#254;%{           > 38 BF FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017B25FECEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000017B25FF4010, 16 bytes long.
 Data: < &#191;&#254;%{           > 10 BF FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017B25FEBF10, 320 bytes long.
 Data: < @&#255;%{   &#176;&#206;&#254;%{   > 10 40 FF 25 7B 01 00 00 B0 CE FE 25 7B 01 00 00 
{268} normal block at 0x0000017B25FF3CA0, 16 bytes long.
 Data: <@J&#255;%{           > 40 4A FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017B25FF3D40, 16 bytes long.
 Data: < J&#255;%{           > 18 4A FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017B25FEC970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000017B25FF3FC0, 16 bytes long.
 Data: <&#240;I&#255;%{           > F0 49 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017B25FEC5B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000017B25FF4560, 16 bytes long.
 Data: <8I&#255;%{           > 38 49 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017B25FF4650, 16 bytes long.
 Data: < I&#255;%{           > 10 49 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017B25FF4470, 16 bytes long.
 Data: <&#232;H&#255;%{           > E8 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017B25FF4420, 16 bytes long.
 Data: <&#192;H&#255;%{           > C0 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017B25FF3DE0, 16 bytes long.
 Data: < H&#255;%{           > 98 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017B25FF3980, 16 bytes long.
 Data: <pH&#255;%{           > 70 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017B25FF3B60, 16 bytes long.
 Data: < &#177;&#254;%{           > 00 B1 FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017B25FEB100, 40 bytes long.
 Data: <`;&#255;%{   `.&#180;'{   > 60 3B FF 25 7B 01 00 00 60 2E B4 27 7B 01 00 00 
{254} normal block at 0x0000017B25FF41A0, 16 bytes long.
 Data: <PH&#255;%{           > 50 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017B25FF3ED0, 16 bytes long.
 Data: <(H&#255;%{           > 28 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000017B25FEC490, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000017B25FF4330, 16 bytes long.
 Data: < H&#255;%{           > 00 48 FF 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000017B25FF4800, 992 bytes long.
 Data: <0C&#255;%{    &#196;&#254;%{   > 30 43 FF 25 7B 01 00 00 90 C4 FE 25 7B 01 00 00 
{86} normal block at 0x0000017B25FED090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000017B25FE62F0, 16 bytes long.
 Data: <0&#179;&#254;%{           > 30 B3 FE 25 7B 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000017B25FEB330, 40 bytes long.
 Data: <&#240;b&#254;%{    &#208;&#254;%{   > F0 62 FE 25 7B 01 00 00 90 D0 FE 25 7B 01 00 00 
{63} normal block at 0x0000017B25FE65C0, 16 bytes long.
 Data: < &#234;h&#188;&#246;           > 80 EA 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017B25FE7010, 16 bytes long.
 Data: <@&#233;h&#188;&#246;           > 40 E9 68 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017B25FE6200, 16 bytes long.
 Data: <&#248;We&#188;&#246;           > F8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017B25FE6B10, 16 bytes long.
 Data: <&#216;We&#188;&#246;           > D8 57 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017B25FE6FC0, 16 bytes long.
 Data: <P e&#188;&#246;           > 50 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017B25FE6520, 16 bytes long.
 Data: <0 e&#188;&#246;           > 30 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017B25FE6250, 16 bytes long.
 Data: <&#224; e&#188;&#246;           > E0 02 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017B25FE6C00, 16 bytes long.
 Data: <  e&#188;&#246;           > 10 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017B25FE6890, 16 bytes long.
 Data: <p e&#188;&#246;           > 70 04 65 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000017B25FE6F70, 16 bytes long.
 Data: < &#192;c&#188;&#246;           > 18 C0 63 BC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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