Task 38688999

Name test_668-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND9757_0
Workunit 31630285
Created 28 Oct 2026, 17:33:21 UTC
Sent 28 Oct 2026, 17:33:24 UTC
Report deadline 2 Nov 2026, 17:33:24 UTC
Received 28 Oct 2026, 17:53:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652922
Run time 19 min 44 sec
CPU time 18 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 43,943.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.41 MB
Peak swap size 8.49 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:34:44 (548): wrapper (7.9.26016): starting
12:34:44 (548): 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
12:34:45 (548): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:34:45 (548): 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\11\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\11\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
12:53:18 (548): C:/Windows/system32/cmd.exe exited; CPU time 1090.296875
12:53:18 (548): 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: 21443989 bytes.
Dumping objects ->
{3835250} normal block at 0x0000019F3537C740, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000019F33634D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000019F33634B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000019F33634B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000019F336348E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000019F353C9540, 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) : {3835162} normal block at 0x0000019F3362E700, 8 bytes long.
 Data: <  &#178;3&#159;   > 00 00 B2 33 9F 01 00 00 
{3833961} normal block at 0x0000019F3362F3D0, 8 bytes long.
 Data: <&#176;&#227;$5&#159;   > B0 E3 24 35 9F 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019F33630860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000019F33626BC0, 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 0x0000019F33635590, 16 bytes long.
 Data: <&#232;fc3&#159;           > E8 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019F33635EA0, 16 bytes long.
 Data: <&#192;fc3&#159;           > C0 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019F3362FA70, 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 0x0000019F33635EF0, 16 bytes long.
 Data: < fc3&#159;           > 98 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019F33636080, 16 bytes long.
 Data: <pfc3&#159;           > 70 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019F33635E50, 16 bytes long.
 Data: <Hfc3&#159;           > 48 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019F33635A40, 16 bytes long.
 Data: < fc3&#159;           > 20 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019F33634720, 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 0x0000019F33636030, 16 bytes long.
 Data: <h&#229;b3&#159;           > 68 E5 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019F33630310, 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 0x0000019F336360D0, 16 bytes long.
 Data: <@&#229;b3&#159;           > 40 E5 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019F33635FE0, 16 bytes long.
 Data: < &#229;b3&#159;           > 18 E5 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019F336359F0, 16 bytes long.
 Data: <&#240;&#228;b3&#159;           > F0 E4 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019F33635BD0, 16 bytes long.
 Data: <&#200;&#228;b3&#159;           > C8 E4 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019F336359A0, 16 bytes long.
 Data: <&#160;&#228;b3&#159;           > A0 E4 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019F33635950, 16 bytes long.
 Data: <x&#228;b3&#159;           > 78 E4 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019F3362FDD0, 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 0x0000019F336358B0, 16 bytes long.
 Data: <P&#228;b3&#159;           > 50 E4 62 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019F3362E450, 320 bytes long.
 Data: <&#176;Xc3&#159;   &#208;&#253;b3&#159;   > B0 58 63 33 9F 01 00 00 D0 FD 62 33 9F 01 00 00 
{276} normal block at 0x0000019F336357C0, 16 bytes long.
 Data: < fc3&#159;           > 00 66 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019F33636120, 16 bytes long.
 Data: <&#216;ec3&#159;           > D8 65 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019F3362FAD0, 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 0x0000019F33635770, 16 bytes long.
 Data: <&#176;ec3&#159;           > B0 65 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019F3362FD70, 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 0x0000019F33635A90, 16 bytes long.
 Data: <&#248;dc3&#159;           > F8 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019F33636260, 16 bytes long.
 Data: <&#208;dc3&#159;           > D0 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019F33635810, 16 bytes long.
 Data: <&#168;dc3&#159;           > A8 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019F33635900, 16 bytes long.
 Data: < dc3&#159;           > 80 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019F33635450, 16 bytes long.
 Data: <Xdc3&#159;           > 58 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019F336355E0, 16 bytes long.
 Data: <0dc3&#159;           > 30 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019F33635AE0, 16 bytes long.
 Data: <@Fc3&#159;           > 40 46 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019F33634640, 40 bytes long.
 Data: <&#224;Zc3&#159;   @&#149;<5&#159;   > E0 5A 63 33 9F 01 00 00 40 95 3C 35 9F 01 00 00 
{262} normal block at 0x0000019F33635F90, 16 bytes long.
 Data: < dc3&#159;           > 10 64 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019F33635680, 16 bytes long.
 Data: <&#232;cc3&#159;           > E8 63 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019F336305B0, 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 0x0000019F33635D60, 16 bytes long.
 Data: <&#192;cc3&#159;           > C0 63 63 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019F336363C0, 992 bytes long.
 Data: <`]c3&#159;   &#176; c3&#159;   > 60 5D 63 33 9F 01 00 00 B0 05 63 33 9F 01 00 00 
{94} normal block at 0x0000019F33630250, 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 0x0000019F3362E750, 16 bytes long.
 Data: <&#176;&#237;a3&#159;           > B0 ED 61 33 9F 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000019F3361EDB0, 40 bytes long.
 Data: <P&#231;b3&#159;   P c3&#159;   > 50 E7 62 33 9F 01 00 00 50 02 63 33 9F 01 00 00 
{71} normal block at 0x0000019F3362F010, 16 bytes long.
 Data: < &#234; Z&#246;           > 80 EA 17 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019F3362F0B0, 16 bytes long.
 Data: <@&#233; Z&#246;           > 40 E9 17 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019F3362F380, 16 bytes long.
 Data: <&#248;W Z&#246;           > F8 57 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019F3362ECF0, 16 bytes long.
 Data: <&#216;W Z&#246;           > D8 57 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019F3362ED90, 16 bytes long.
 Data: <P  Z&#246;           > 50 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019F3362E7F0, 16 bytes long.
 Data: <0  Z&#246;           > 30 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019F3362E8E0, 16 bytes long.
 Data: <&#224;  Z&#246;           > E0 02 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019F3362F5B0, 16 bytes long.
 Data: <   Z&#246;           > 10 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019F3362F1F0, 16 bytes long.
 Data: <p  Z&#246;           > 70 04 14 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019F3362E9D0, 16 bytes long.
 Data: < &#192; Z&#246;           > 18 C0 12 5A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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