Task 38675003

Name test_960-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND7502_0
Workunit 31617002
Created 26 Oct 2026, 6:57:45 UTC
Sent 26 Oct 2026, 6:57:48 UTC
Report deadline 31 Oct 2026, 6:57:48 UTC
Received 26 Oct 2026, 9:57:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652544
Run time 44 min 45 sec
CPU time 43 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 17,076.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.61 MB
Peak swap size 12.91 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:14:13 (16444): wrapper (7.9.26016): starting
10:14:13 (16444): 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
10:14:15 (16444): Library/usr/bin/tar.exe exited; CPU time 84.250000
10:14:15 (16444): 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\5\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\5\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
10:56:39 (16444): C:/Windows/system32/cmd.exe exited; CPU time 2527.000000
10:56:39 (16444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 66109375 bytes.
Dumping objects ->
{3835258} normal block at 0x00000160490C1480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000160490C1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x00000160490C1640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x00000160490C0C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000160490C0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x000001604916B6A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000016049283550, 141 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) : {3835169} normal block at 0x00000160475258A0, 8 bytes long.
 Data: <  PG`   > 00 00 50 47 60 01 00 00 
{3834553} normal block at 0x0000016049283A30, 141 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 0x00000160475262F0, 8 bytes long.
 Data: <@&#169;QG`   > 40 A9 51 47 60 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000016047530BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001604751B5C0, 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 0x0000016047531D90, 16 bytes long.
 Data: <&#232;.SG`           > E8 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000160475325B0, 16 bytes long.
 Data: <&#192;.SG`           > C0 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001604752C3E0, 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 0x0000016047532240, 16 bytes long.
 Data: < .SG`           > 98 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016047532970, 16 bytes long.
 Data: <p.SG`           > 70 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000160475328D0, 16 bytes long.
 Data: <H.SG`           > 48 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016047532470, 16 bytes long.
 Data: < .SG`           > 20 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001604752A750, 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 0x0000016047532150, 16 bytes long.
 Data: <&#184;&#178;QG`           > B8 B2 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001604752B960, 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 0x0000016047532790, 16 bytes long.
 Data: < &#178;QG`           > 90 B2 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016047532560, 16 bytes long.
 Data: <h&#178;QG`           > 68 B2 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016047531F20, 16 bytes long.
 Data: <@&#178;QG`           > 40 B2 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016047532100, 16 bytes long.
 Data: < &#178;QG`           > 18 B2 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000160475324C0, 16 bytes long.
 Data: <&#240;&#177;QG`           > F0 B1 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000160475323D0, 16 bytes long.
 Data: <&#200;&#177;QG`           > C8 B1 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001604752B840, 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 0x0000016047532A10, 16 bytes long.
 Data: <&#160;&#177;QG`           > A0 B1 51 47 60 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001604751B1A0, 320 bytes long.
 Data: < *SG`   @&#184;RG`   > 10 2A 53 47 60 01 00 00 40 B8 52 47 60 01 00 00 
{269} normal block at 0x0000016047532510, 16 bytes long.
 Data: < .SG`           > 00 2E 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016047532420, 16 bytes long.
 Data: <&#216;-SG`           > D8 2D 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001604752BCC0, 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 0x0000016047532010, 16 bytes long.
 Data: <&#176;-SG`           > B0 2D 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001604752BBA0, 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 0x0000016047531C00, 16 bytes long.
 Data: <&#248;,SG`           > F8 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016047532920, 16 bytes long.
 Data: <&#208;,SG`           > D0 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016047531ED0, 16 bytes long.
 Data: <&#168;,SG`           > A8 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000160475326F0, 16 bytes long.
 Data: < ,SG`           > 80 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016047532380, 16 bytes long.
 Data: <X,SG`           > 58 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016047532650, 16 bytes long.
 Data: <0,SG`           > 30 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016047532740, 16 bytes long.
 Data: <&#208;&#163;RG`           > D0 A3 52 47 60 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001604752A3D0, 40 bytes long.
 Data: <@'SG`   &#160;&#182; I`   > 40 27 53 47 60 01 00 00 A0 B6 16 49 60 01 00 00 
{255} normal block at 0x00000160475327E0, 16 bytes long.
 Data: < ,SG`           > 10 2C 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000016047532830, 16 bytes long.
 Data: <&#232;+SG`           > E8 2B 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001604752BD80, 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 0x00000160475320B0, 16 bytes long.
 Data: <&#192;+SG`           > C0 2B 53 47 60 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000016047532BC0, 992 bytes long.
 Data: <&#176; SG`    &#189;RG`   > B0 20 53 47 60 01 00 00 80 BD 52 47 60 01 00 00 
{87} normal block at 0x000001604752B780, 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 0x0000016047525BC0, 16 bytes long.
 Data: <@&#164;RG`           > 40 A4 52 47 60 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001604752A440, 40 bytes long.
 Data: <&#192;[RG`    &#183;RG`   > C0 5B 52 47 60 01 00 00 80 B7 52 47 60 01 00 00 
{64} normal block at 0x0000016047526160, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 90 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016047525760, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 90 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000160475260C0, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016047526110, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016047525850, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000160475262A0, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016047525440, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000016047525AD0, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016047525E90, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 8D CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016047525DA0, 16 bytes long.
 Data: < &#192;&#139;&#202;&#246;           > 18 C0 8B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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