Task 38681862

Name test_37-GPUGRID_TEST_ATM_40STEP_20261023-22-40-RND3892_0
Workunit 31623507
Created 27 Oct 2026, 5:41:02 UTC
Sent 27 Oct 2026, 5:41:10 UTC
Report deadline 1 Nov 2026, 5:41:10 UTC
Received 27 Oct 2026, 6:19:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652862
Run time 18 min 51 sec
CPU time 17 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.58 MB
Peak swap size 12.96 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:01:11 (29916): wrapper (7.9.26016): starting
07:01:11 (29916): 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
07:01:12 (29916): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:01:12 (29916): 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
07:19:20 (29916): C:/Windows/system32/cmd.exe exited; CPU time 1071.703125
07:19:20 (29916): 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: 20154173 bytes.
Dumping objects ->
{3835578} normal block at 0x000001CAA470B480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x000001CAA470B950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001CAA470AFB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x000001CAA470B3A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001CAA46E4A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x000001CAA65B77A0, 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) : {3835490} normal block at 0x000001CAA46DF090, 8 bytes long.
 Data: <  &#205;&#164;&#202;   > 00 00 CD A4 CA 01 00 00 
{3833959} normal block at 0x000001CAA46DECD0, 8 bytes long.
 Data: <&#176;&#227;@&#166;&#202;   > B0 E3 40 A6 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CAA46E0C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CAA46D6250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001CAA46E6240, 16 bytes long.
 Data: <&#184;gn&#164;&#202;           > B8 67 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CAA46E5AC0, 16 bytes long.
 Data: < gn&#164;&#202;           > 90 67 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CAA46E0030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001CAA46E5C00, 16 bytes long.
 Data: <hgn&#164;&#202;           > 68 67 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CAA46E5CF0, 16 bytes long.
 Data: <@gn&#164;&#202;           > 40 67 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CAA46E5A70, 16 bytes long.
 Data: < gn&#164;&#202;           > 18 67 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CAA46E5750, 16 bytes long.
 Data: <&#240;fn&#164;&#202;           > F0 66 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CAA46E49A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001CAA46E5700, 16 bytes long.
 Data: <H m&#164;&#202;           > 48 90 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CAA46E0570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001CAA46E5840, 16 bytes long.
 Data: <  m&#164;&#202;           > 20 90 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CAA46E61F0, 16 bytes long.
 Data: <&#248; m&#164;&#202;           > F8 8F 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CAA46E6150, 16 bytes long.
 Data: <&#208; m&#164;&#202;           > D0 8F 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CAA46E56B0, 16 bytes long.
 Data: <&#168; m&#164;&#202;           > A8 8F 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CAA46E6060, 16 bytes long.
 Data: <  m&#164;&#202;           > 80 8F 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CAA46E5D40, 16 bytes long.
 Data: <X m&#164;&#202;           > 58 8F 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CAA46E00F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001CAA46E5980, 16 bytes long.
 Data: <0 m&#164;&#202;           > 30 8F 6D A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CAA46D8F30, 320 bytes long.
 Data: < Yn&#164;&#202;   &#240; n&#164;&#202;   > 80 59 6E A4 CA 01 00 00 F0 00 6E A4 CA 01 00 00 
{275} normal block at 0x000001CAA46E5ED0, 16 bytes long.
 Data: <&#208;fn&#164;&#202;           > D0 66 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CAA46E5660, 16 bytes long.
 Data: <&#168;fn&#164;&#202;           > A8 66 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CAA46E03F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001CAA46E5A20, 16 bytes long.
 Data: < fn&#164;&#202;           > 80 66 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CAA46DFD30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001CAA46E60B0, 16 bytes long.
 Data: <&#200;en&#164;&#202;           > C8 65 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CAA46E5520, 16 bytes long.
 Data: <&#160;en&#164;&#202;           > A0 65 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CAA46E59D0, 16 bytes long.
 Data: <xen&#164;&#202;           > 78 65 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CAA46E6010, 16 bytes long.
 Data: <Pen&#164;&#202;           > 50 65 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CAA46E61A0, 16 bytes long.
 Data: <(en&#164;&#202;           > 28 65 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CAA46E5E80, 16 bytes long.
 Data: < en&#164;&#202;           > 00 65 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CAA46E5E30, 16 bytes long.
 Data: < Nn&#164;&#202;           > 00 4E 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CAA46E4E00, 40 bytes long.
 Data: <0^n&#164;&#202;   &#160;w[&#166;&#202;   > 30 5E 6E A4 CA 01 00 00 A0 77 5B A6 CA 01 00 00 
{261} normal block at 0x000001CAA46E58E0, 16 bytes long.
 Data: <&#224;dn&#164;&#202;           > E0 64 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CAA46E6100, 16 bytes long.
 Data: <&#184;dn&#164;&#202;           > B8 64 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CAA46DFFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001CAA46E5DE0, 16 bytes long.
 Data: < dn&#164;&#202;           > 90 64 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CAA46E6490, 992 bytes long.
 Data: <&#224;]n&#164;&#202;   &#208;&#255;m&#164;&#202;   > E0 5D 6E A4 CA 01 00 00 D0 FF 6D A4 CA 01 00 00 
{93} normal block at 0x000001CAA46E0870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001CAA46DF630, 16 bytes long.
 Data: <&#192;Hn&#164;&#202;           > C0 48 6E A4 CA 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CAA46E48C0, 40 bytes long.
 Data: <0&#246;m&#164;&#202;   p n&#164;&#202;   > 30 F6 6D A4 CA 01 00 00 70 08 6E A4 CA 01 00 00 
{70} normal block at 0x000001CAA46DEF50, 16 bytes long.
 Data: < &#234; &#145;&#246;           > 80 EA 10 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CAA46DF4A0, 16 bytes long.
 Data: <@&#233; &#145;&#246;           > 40 E9 10 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CAA46DF7C0, 16 bytes long.
 Data: <&#248;W &#145;&#246;           > F8 57 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CAA46DE9B0, 16 bytes long.
 Data: <&#216;W &#145;&#246;           > D8 57 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CAA46DF810, 16 bytes long.
 Data: <P  &#145;&#246;           > 50 04 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CAA46DF450, 16 bytes long.
 Data: <0  &#145;&#246;           > 30 04 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CAA46DF360, 16 bytes long.
 Data: <&#224;  &#145;&#246;           > E0 02 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CAA46DF770, 16 bytes long.
 Data: <   &#145;&#246;           > 10 04 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CAA46DEF00, 16 bytes long.
 Data: <p  &#145;&#246;           > 70 04 0D 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CAA46DF680, 16 bytes long.
 Data: < &#192; &#145;&#246;           > 18 C0 0B 91 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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