Task 38647666

Name test_553-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND4432_0
Workunit 31592393
Created 23 Oct 2026, 20:16:57 UTC
Sent 23 Oct 2026, 20:41:39 UTC
Report deadline 28 Oct 2026, 20:41:39 UTC
Received 23 Oct 2026, 21:00:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618046
Run time 16 min 10 sec
CPU time 15 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 45,115.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.04 MB
Peak swap size 11.49 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:42:18 (28900): wrapper (7.9.26016): starting
22:42:18 (28900): 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
22:42:19 (28900): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:42:19 (28900): 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\1\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\1\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
22:59:27 (28900): C:/Windows/system32/cmd.exe exited; CPU time 947.234375
22:59:27 (28900): 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: 21847027 bytes.
Dumping objects ->
{3835276} normal block at 0x000001E1C1377DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001E1BF6889C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x000001E1BF688950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x000001E1BF688800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001E1BF688790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x000001E1C131DD80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x000001E1C1332460, 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) : {3835187} normal block at 0x000001E1BF680290, 8 bytes long.
 Data: <  &#192;&#191;&#225;   > 00 00 C0 BF E1 01 00 00 
{3834566} normal block at 0x000001E1C1333220, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E1BF67F7A0, 8 bytes long.
 Data: < &#138;:&#193;&#225;   > 90 8A 3A C1 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E1BF67CBA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E1BF675C40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E1BF689CE0, 16 bytes long.
 Data: <&#200;&#167;h&#191;&#225;           > C8 A7 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E1BF6896A0, 16 bytes long.
 Data: <&#160;&#167;h&#191;&#225;           > A0 A7 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E1BF683290, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E1BF689C40, 16 bytes long.
 Data: <x&#167;h&#191;&#225;           > 78 A7 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E1BF689920, 16 bytes long.
 Data: <P&#167;h&#191;&#225;           > 50 A7 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E1BF689650, 16 bytes long.
 Data: <(&#167;h&#191;&#225;           > 28 A7 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E1BF68A0F0, 16 bytes long.
 Data: < &#167;h&#191;&#225;           > 00 A7 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E1BF688AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E1BF6899C0, 16 bytes long.
 Data: <x1g&#191;&#225;           > 78 31 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E1BF683B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E1BF689C90, 16 bytes long.
 Data: <P1g&#191;&#225;           > 50 31 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E1BF68A280, 16 bytes long.
 Data: <(1g&#191;&#225;           > 28 31 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E1BF689880, 16 bytes long.
 Data: < 1g&#191;&#225;           > 00 31 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E1BF689D80, 16 bytes long.
 Data: <&#216;0g&#191;&#225;           > D8 30 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E1BF68A230, 16 bytes long.
 Data: <&#176;0g&#191;&#225;           > B0 30 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E1BF689B00, 16 bytes long.
 Data: < 0g&#191;&#225;           > 88 30 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E1BF683B30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E1BF689BF0, 16 bytes long.
 Data: <`0g&#191;&#225;           > 60 30 67 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E1BF673060, 320 bytes long.
 Data: <&#240;&#155;h&#191;&#225;   0;h&#191;&#225;   > F0 9B 68 BF E1 01 00 00 30 3B 68 BF E1 01 00 00 
{276} normal block at 0x000001E1BF689BA0, 16 bytes long.
 Data: <&#224;&#166;h&#191;&#225;           > E0 A6 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1BF689AB0, 16 bytes long.
 Data: <&#184;&#166;h&#191;&#225;           > B8 A6 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E1BF683050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E1BF689600, 16 bytes long.
 Data: < &#166;h&#191;&#225;           > 90 A6 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E1BF682FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E1BF68A1E0, 16 bytes long.
 Data: <&#216;&#165;h&#191;&#225;           > D8 A5 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E1BF68A0A0, 16 bytes long.
 Data: <&#176;&#165;h&#191;&#225;           > B0 A5 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E1BF689790, 16 bytes long.
 Data: < &#165;h&#191;&#225;           > 88 A5 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E1BF68A050, 16 bytes long.
 Data: <`&#165;h&#191;&#225;           > 60 A5 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1BF689A60, 16 bytes long.
 Data: <8&#165;h&#191;&#225;           > 38 A5 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E1BF689330, 16 bytes long.
 Data: < &#165;h&#191;&#225;           > 10 A5 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E1BF6897E0, 16 bytes long.
 Data: <0&#138;h&#191;&#225;           > 30 8A 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E1BF688A30, 40 bytes long.
 Data: <&#224;&#151;h&#191;&#225;    &#221;1&#193;&#225;   > E0 97 68 BF E1 01 00 00 80 DD 31 C1 E1 01 00 00 
{262} normal block at 0x000001E1BF68A140, 16 bytes long.
 Data: <&#240;&#164;h&#191;&#225;           > F0 A4 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E1BF689FB0, 16 bytes long.
 Data: <&#200;&#164;h&#191;&#225;           > C8 A4 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E1BF683230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E1BF689970, 16 bytes long.
 Data: <&#160;&#164;h&#191;&#225;           > A0 A4 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E1BF68A4A0, 992 bytes long.
 Data: <p h&#191;&#225;   02h&#191;&#225;   > 70 99 68 BF E1 01 00 00 30 32 68 BF E1 01 00 00 
{94} normal block at 0x000001E1BF683AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E1BF67FAC0, 16 bytes long.
 Data: <&#224; h&#191;&#225;           > E0 88 68 BF E1 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E1BF6888E0, 40 bytes long.
 Data: <&#192;&#250;g&#191;&#225;   &#208;:h&#191;&#225;   > C0 FA 67 BF E1 01 00 00 D0 3A 68 BF E1 01 00 00 
{71} normal block at 0x000001E1BF67FBB0, 16 bytes long.
 Data: < &#234;:&#161;&#246;           > 80 EA 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E1BF67F520, 16 bytes long.
 Data: <@&#233;:&#161;&#246;           > 40 E9 3A A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E1BF67F700, 16 bytes long.
 Data: <&#248;W7&#161;&#246;           > F8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E1BF67F4D0, 16 bytes long.
 Data: <&#216;W7&#161;&#246;           > D8 57 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E1BF680240, 16 bytes long.
 Data: <P 7&#161;&#246;           > 50 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E1BF6801F0, 16 bytes long.
 Data: <0 7&#161;&#246;           > 30 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E1BF67F890, 16 bytes long.
 Data: <&#224; 7&#161;&#246;           > E0 02 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E1BF680150, 16 bytes long.
 Data: <  7&#161;&#246;           > 10 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E1BF67FB60, 16 bytes long.
 Data: <p 7&#161;&#246;           > 70 04 37 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E1BF67F430, 16 bytes long.
 Data: < &#192;5&#161;&#246;           > 18 C0 35 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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