Task 38657244

Name test_398-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND6635_1
Workunit 31600561
Created 24 Oct 2026, 11:27:36 UTC
Sent 24 Oct 2026, 11:40:49 UTC
Report deadline 29 Oct 2026, 11:40:49 UTC
Received 24 Oct 2026, 15:40:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652765
Run time 1 hours 20 min 32 sec
CPU time 1 hours 19 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.44 MB
Peak swap size 12.74 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:22:29 (14876): wrapper (7.9.26016): starting
16:22:29 (14876): 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
16:22:33 (14876): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:22:33 (14876): 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
17:40:17 (14876): C:/Windows/system32/cmd.exe exited; CPU time 4754.765625
17:40:17 (14876): 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: 56508119 bytes.
Dumping objects ->
{3835186} normal block at 0x000002C1C36746B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002C1C36745D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000002C1C3674BF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000002C1C3674AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000002C1C3674B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000002C1C54CABF0, 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) : {3835098} normal block at 0x000002C1C3670030, 8 bytes long.
 Data: <  `&#195;&#193;   > 00 00 60 C3 C1 02 00 00 
{3833951} normal block at 0x000002C1C366FC70, 8 bytes long.
 Data: <@4R&#197;&#193;   > 40 34 52 C5 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C1C3670370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C1C3666550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002C1C3676230, 16 bytes long.
 Data: <&#184;Tg&#195;&#193;           > B8 54 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C1C3675EC0, 16 bytes long.
 Data: < Tg&#195;&#193;           > 90 54 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C1C366E930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002C1C36762D0, 16 bytes long.
 Data: <hTg&#195;&#193;           > 68 54 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C1C36757E0, 16 bytes long.
 Data: <@Tg&#195;&#193;           > 40 54 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C1C3676280, 16 bytes long.
 Data: < Tg&#195;&#193;           > 18 54 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C1C3676500, 16 bytes long.
 Data: <&#240;Sg&#195;&#193;           > F0 53 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C1C36749C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002C1C3675BA0, 16 bytes long.
 Data: <X&#238;e&#195;&#193;           > 58 EE 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C1C366ED50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002C1C36761E0, 16 bytes long.
 Data: <0&#238;e&#195;&#193;           > 30 EE 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C1C3676190, 16 bytes long.
 Data: < &#238;e&#195;&#193;           > 08 EE 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C1C3675B50, 16 bytes long.
 Data: <&#224;&#237;e&#195;&#193;           > E0 ED 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C1C3675790, 16 bytes long.
 Data: <&#184;&#237;e&#195;&#193;           > B8 ED 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C1C3676050, 16 bytes long.
 Data: < &#237;e&#195;&#193;           > 90 ED 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C1C3675E20, 16 bytes long.
 Data: <h&#237;e&#195;&#193;           > 68 ED 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C1C366E990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002C1C36760A0, 16 bytes long.
 Data: <@&#237;e&#195;&#193;           > 40 ED 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C1C365ED40, 320 bytes long.
 Data: <&#160;`g&#195;&#193;    &#233;f&#195;&#193;   > A0 60 67 C3 C1 02 00 00 90 E9 66 C3 C1 02 00 00 
{271} normal block at 0x000002C1C3675DD0, 16 bytes long.
 Data: <&#208;Sg&#195;&#193;           > D0 53 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C1C3675CE0, 16 bytes long.
 Data: <&#168;Sg&#195;&#193;           > A8 53 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C1C366ECF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002C1C3676140, 16 bytes long.
 Data: < Sg&#195;&#193;           > 80 53 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C1C366E630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002C1C3675C90, 16 bytes long.
 Data: <&#200;Rg&#195;&#193;           > C8 52 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C1C36760F0, 16 bytes long.
 Data: <&#160;Rg&#195;&#193;           > A0 52 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C1C3675920, 16 bytes long.
 Data: <xRg&#195;&#193;           > 78 52 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C1C366FCC0, 16 bytes long.
 Data: <PRg&#195;&#193;           > 50 52 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C1C366FC20, 16 bytes long.
 Data: <(Rg&#195;&#193;           > 28 52 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C1C366F8B0, 16 bytes long.
 Data: < Rg&#195;&#193;           > 00 52 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C1C366F770, 16 bytes long.
 Data: <@Fg&#195;&#193;           > 40 46 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C1C3674640, 40 bytes long.
 Data: <p&#247;f&#195;&#193;   &#240;&#171;L&#197;&#193;   > 70 F7 66 C3 C1 02 00 00 F0 AB 4C C5 C1 02 00 00 
{257} normal block at 0x000002C1C366F720, 16 bytes long.
 Data: <&#224;Qg&#195;&#193;           > E0 51 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C1C366F680, 16 bytes long.
 Data: <&#184;Qg&#195;&#193;           > B8 51 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002C1C366F050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002C1C366F630, 16 bytes long.
 Data: < Qg&#195;&#193;           > 90 51 67 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002C1C3675190, 992 bytes long.
 Data: <0&#246;f&#195;&#193;   P&#240;f&#195;&#193;   > 30 F6 66 C3 C1 02 00 00 50 F0 66 C3 C1 02 00 00 
{89} normal block at 0x000002C1C366EBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002C1C366F400, 16 bytes long.
 Data: <&#160;&#192;e&#195;&#193;           > A0 C0 65 C3 C1 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002C1C365C0A0, 40 bytes long.
 Data: < &#244;f&#195;&#193;   &#208;&#235;f&#195;&#193;   > 00 F4 66 C3 C1 02 00 00 D0 EB 66 C3 C1 02 00 00 
{66} normal block at 0x000002C1C366FF90, 16 bytes long.
 Data: < &#234;1b&#246;           > 80 EA 31 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C1C366F220, 16 bytes long.
 Data: <@&#233;1b&#246;           > 40 E9 31 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C1C366FA40, 16 bytes long.
 Data: <&#248;W.b&#246;           > F8 57 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C1C366FF40, 16 bytes long.
 Data: <&#216;W.b&#246;           > D8 57 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C1C366FE00, 16 bytes long.
 Data: <P .b&#246;           > 50 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C1C366FBD0, 16 bytes long.
 Data: <0 .b&#246;           > 30 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C1C366FD10, 16 bytes long.
 Data: <&#224; .b&#246;           > E0 02 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002C1C366FDB0, 16 bytes long.
 Data: <  .b&#246;           > 10 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002C1C366F950, 16 bytes long.
 Data: <p .b&#246;           > 70 04 2E 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002C1C366F3B0, 16 bytes long.
 Data: < &#192;,b&#246;           > 18 C0 2C 62 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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