Task 38662059

Name test_1828-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8922_1
Workunit 31603516
Created 24 Oct 2026, 17:11:07 UTC
Sent 24 Oct 2026, 17:29:47 UTC
Report deadline 29 Oct 2026, 17:29:47 UTC
Received 24 Oct 2026, 21:57:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 644191
Run time 38 min 5 sec
CPU time 34 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,717.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 683.14 MB
Peak swap size 3.71 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:29:52 (22360): wrapper (7.9.26016): starting
20:29:52 (22360): 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
20:29:53 (22360): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:53 (22360): 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\7\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\7\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
21:06:47 (22360): C:/Windows/system32/cmd.exe exited; CPU time 2079.093750
21:06:47 (22360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 33369249 bytes.
Dumping objects ->
{3835286} normal block at 0x0000025E5D4A50C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000025E5D4A4F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000025E5D4A5360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x0000025E5D4A4F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000025E5D4A52F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x0000025E5F119790, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x0000025E5D48E800, 235 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) : {3835197} normal block at 0x0000025E5D49D800, 8 bytes long.
 Data: <  &#145;]^   > 00 00 91 5D 5E 02 00 00 
{3834575} normal block at 0x0000025E5D48E930, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000025E5D49E110, 8 bytes long.
 Data: <&#160;K _^   > A0 4B 17 5F 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000025E5D4A1FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E5D496330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000025E5D4A65A0, 16 bytes long.
 Data: <&#168;lJ]^           > A8 6C 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025E5D4A5AB0, 16 bytes long.
 Data: < lJ]^           > 80 6C 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025E5D49F440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000025E5D4A6500, 16 bytes long.
 Data: <XlJ]^           > 58 6C 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025E5D4A5C40, 16 bytes long.
 Data: <0lJ]^           > 30 6C 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025E5D4A5D30, 16 bytes long.
 Data: < lJ]^           > 08 6C 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025E5D4A5B00, 16 bytes long.
 Data: <&#224;kJ]^           > E0 6B 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E5D4A5130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000025E5D4A64B0, 16 bytes long.
 Data: <&#232;&#241;H]^           > E8 F1 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E5D49F620, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000025E5D4A5A60, 16 bytes long.
 Data: <&#192;&#241;H]^           > C0 F1 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025E5D4A6230, 16 bytes long.
 Data: < &#241;H]^           > 98 F1 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025E5D4A6820, 16 bytes long.
 Data: <p&#241;H]^           > 70 F1 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025E5D4A59C0, 16 bytes long.
 Data: <H&#241;H]^           > 48 F1 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025E5D4A6460, 16 bytes long.
 Data: < &#241;H]^           > 20 F1 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025E5D4A5EC0, 16 bytes long.
 Data: <&#248;&#240;H]^           > F8 F0 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025E5D49F3E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000025E5D4A6780, 16 bytes long.
 Data: <&#208;&#240;H]^           > D0 F0 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025E5D48F0D0, 320 bytes long.
 Data: < gJ]^   &#224;&#243;I]^   > 80 67 4A 5D 5E 02 00 00 E0 F3 49 5D 5E 02 00 00 
{269} normal block at 0x0000025E5D4A6370, 16 bytes long.
 Data: <&#192;kJ]^           > C0 6B 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025E5D4A5CE0, 16 bytes long.
 Data: < kJ]^           > 98 6B 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E5D49FCE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000025E5D4A5A10, 16 bytes long.
 Data: <pkJ]^           > 70 6B 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025E5D49FB60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000025E5D4A5E70, 16 bytes long.
 Data: <&#184;jJ]^           > B8 6A 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025E5D4A5FB0, 16 bytes long.
 Data: < jJ]^           > 90 6A 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025E5D4A63C0, 16 bytes long.
 Data: <hjJ]^           > 68 6A 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025E5D4A5DD0, 16 bytes long.
 Data: <@jJ]^           > 40 6A 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025E5D4A5F60, 16 bytes long.
 Data: < jJ]^           > 18 6A 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025E5D4A6640, 16 bytes long.
 Data: <&#240;iJ]^           > F0 69 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025E5D4A61E0, 16 bytes long.
 Data: <&#208;SJ]^           > D0 53 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025E5D4A53D0, 40 bytes long.
 Data: <&#224;aJ]^    &#151; _^   > E0 61 4A 5D 5E 02 00 00 90 97 11 5F 5E 02 00 00 
{255} normal block at 0x0000025E5D4A5C90, 16 bytes long.
 Data: <&#208;iJ]^           > D0 69 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025E5D4A6410, 16 bytes long.
 Data: <&#168;iJ]^           > A8 69 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025E5D49F320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000025E5D4A6690, 16 bytes long.
 Data: < iJ]^           > 80 69 4A 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025E5D4A6980, 992 bytes long.
 Data: < fJ]^    &#243;I]^   > 90 66 4A 5D 5E 02 00 00 20 F3 49 5D 5E 02 00 00 
{87} normal block at 0x0000025E5D4A0100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000025E5D49D9E0, 16 bytes long.
 Data: < &#215;H]^           > 00 D7 48 5D 5E 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000025E5D48D700, 40 bytes long.
 Data: <&#224;&#217;I]^     J]^   > E0 D9 49 5D 5E 02 00 00 00 01 4A 5D 5E 02 00 00 
{64} normal block at 0x0000025E5D49D620, 16 bytes long.
 Data: < &#234;&#202;&#215;&#246;           > 80 EA CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E5D49DDF0, 16 bytes long.
 Data: <@&#233;&#202;&#215;&#246;           > 40 E9 CA D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E5D49E390, 16 bytes long.
 Data: <&#248;W&#199;&#215;&#246;           > F8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025E5D49D850, 16 bytes long.
 Data: <&#216;W&#199;&#215;&#246;           > D8 57 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025E5D49DCB0, 16 bytes long.
 Data: <P &#199;&#215;&#246;           > 50 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025E5D49E0C0, 16 bytes long.
 Data: <0 &#199;&#215;&#246;           > 30 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025E5D49E020, 16 bytes long.
 Data: <&#224; &#199;&#215;&#246;           > E0 02 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025E5D49DAD0, 16 bytes long.
 Data: <  &#199;&#215;&#246;           > 10 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025E5D49E250, 16 bytes long.
 Data: <p &#199;&#215;&#246;           > 70 04 C7 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025E5D49DB70, 16 bytes long.
 Data: < &#192;&#197;&#215;&#246;           > 18 C0 C5 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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