Task 38683579

Name test_114-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8775_0
Workunit 31625133
Created 27 Oct 2026, 12:24:35 UTC
Sent 27 Oct 2026, 12:24:38 UTC
Report deadline 1 Nov 2026, 12:24:38 UTC
Received 27 Oct 2026, 16:55:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 1 hours 2 min 16 sec
CPU time 1 hours 2 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.70 MB
Peak swap size 11.48 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:49:11 (13376): wrapper (7.9.26016): starting
16:49:11 (13376): 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
16:49:13 (13376): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:49:13 (13376): 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\29\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\29\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
17:54:26 (13376): C:/Windows/system32/cmd.exe exited; CPU time 3736.234375
17:54:26 (13376): 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: 58628069 bytes.
Dumping objects ->
{3835271} normal block at 0x000002076B848190, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002076B848AC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002076B849000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000002076B8485F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002076B8486D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000002076B7EB2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002076B84CF00, 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) : {3835182} normal block at 0x0000020769C281F0, 8 bytes long.
 Data: <  &#185;i    > 00 00 B9 69 07 02 00 00 
{3834555} normal block at 0x000002076B84CAE0, 102 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 0x0000020769C281A0, 8 bytes long.
 Data: <&#240;#&#140;k    > F0 23 8C 6B 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020769C32280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020769C1B0B0, 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 0x0000020769C334A0, 16 bytes long.
 Data: <&#168;E&#195;i            > A8 45 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020769C340D0, 16 bytes long.
 Data: < E&#195;i            > 80 45 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020769C2DF80, 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 0x0000020769C34170, 16 bytes long.
 Data: <XE&#195;i            > 58 45 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020769C33720, 16 bytes long.
 Data: <0E&#195;i            > 30 45 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020769C33310, 16 bytes long.
 Data: < E&#195;i            > 08 45 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020769C338B0, 16 bytes long.
 Data: <&#224;D&#195;i            > E0 44 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020769C2C130, 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 0x0000020769C34030, 16 bytes long.
 Data: <X1&#195;i            > 58 31 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020769C2DB60, 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 0x0000020769C332C0, 16 bytes long.
 Data: <01&#195;i            > 30 31 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020769C33FE0, 16 bytes long.
 Data: < 1&#195;i            > 08 31 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020769C339F0, 16 bytes long.
 Data: <&#224;0&#195;i            > E0 30 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020769C33450, 16 bytes long.
 Data: <&#184;0&#195;i            > B8 30 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020769C34210, 16 bytes long.
 Data: < 0&#195;i            > 90 30 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020769C33630, 16 bytes long.
 Data: <h0&#195;i            > 68 30 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020769C2D620, 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 0x0000020769C33E00, 16 bytes long.
 Data: <@0&#195;i            > 40 30 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020769C33040, 320 bytes long.
 Data: < >&#195;i     &#214;&#194;i    > 00 3E C3 69 07 02 00 00 20 D6 C2 69 07 02 00 00 
{269} normal block at 0x0000020769C339A0, 16 bytes long.
 Data: <&#192;D&#195;i            > C0 44 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020769C33AE0, 16 bytes long.
 Data: < D&#195;i            > 98 44 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020769C2DC80, 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 0x0000020769C34080, 16 bytes long.
 Data: <pD&#195;i            > 70 44 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020769C2D980, 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 0x0000020769C33860, 16 bytes long.
 Data: <&#184;C&#195;i            > B8 43 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020769C33950, 16 bytes long.
 Data: < C&#195;i            > 90 43 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020769C33B80, 16 bytes long.
 Data: <hC&#195;i            > 68 43 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020769C33810, 16 bytes long.
 Data: <@C&#195;i            > 40 43 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020769C33E50, 16 bytes long.
 Data: < C&#195;i            > 18 43 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020769C33C20, 16 bytes long.
 Data: <&#240;B&#195;i            > F0 42 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020769C336D0, 16 bytes long.
 Data: <P&#199;&#194;i            > 50 C7 C2 69 07 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020769C2C750, 40 bytes long.
 Data: <&#208;6&#195;i    &#192;&#178;~k    > D0 36 C3 69 07 02 00 00 C0 B2 7E 6B 07 02 00 00 
{255} normal block at 0x0000020769C33770, 16 bytes long.
 Data: <&#208;B&#195;i            > D0 42 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020769C337C0, 16 bytes long.
 Data: <&#168;B&#195;i            > A8 42 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020769C2E040, 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 0x0000020769C33F90, 16 bytes long.
 Data: < B&#195;i            > 80 42 C3 69 07 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020769C34280, 992 bytes long.
 Data: < ?&#195;i    @&#224;&#194;i    > 90 3F C3 69 07 02 00 00 40 E0 C2 69 07 02 00 00 
{87} normal block at 0x0000020769C2E340, 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 0x0000020769C27A70, 16 bytes long.
 Data: <&#240;&#194;&#194;i            > F0 C2 C2 69 07 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000020769C2C2F0, 40 bytes long.
 Data: <pz&#194;i    @&#227;&#194;i    > 70 7A C2 69 07 02 00 00 40 E3 C2 69 07 02 00 00 
{64} normal block at 0x0000020769C274D0, 16 bytes long.
 Data: < &#234;&#249;&#249;&#247;           > 80 EA F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020769C27D40, 16 bytes long.
 Data: <@&#233;&#249;&#249;&#247;           > 40 E9 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020769C276B0, 16 bytes long.
 Data: <&#248;W&#246;&#249;&#247;           > F8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020769C28150, 16 bytes long.
 Data: <&#216;W&#246;&#249;&#247;           > D8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020769C27C50, 16 bytes long.
 Data: <P &#246;&#249;&#247;           > 50 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020769C27480, 16 bytes long.
 Data: <0 &#246;&#249;&#247;           > 30 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020769C27F70, 16 bytes long.
 Data: <&#224; &#246;&#249;&#247;           > E0 02 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020769C28100, 16 bytes long.
 Data: <  &#246;&#249;&#247;           > 10 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020769C27890, 16 bytes long.
 Data: <p &#246;&#249;&#247;           > 70 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020769C27840, 16 bytes long.
 Data: < &#192;&#244;&#249;&#247;           > 18 C0 F4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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