Task 38662011

Name test_23-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND1506_1
Workunit 31605237
Created 24 Oct 2026, 16:42:34 UTC
Sent 24 Oct 2026, 16:57:25 UTC
Report deadline 29 Oct 2026, 16:57:25 UTC
Received 24 Oct 2026, 21:57:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583658
Run time 52 min 43 sec
CPU time 52 min 43 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,419.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 660.94 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:15:20 (34244): wrapper (7.9.26016): starting
15:15:20 (34244): 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
15:15:22 (34244): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:15:22 (34244): 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
16:08:41 (34244): C:/Windows/system32/cmd.exe exited; CPU time 3163.640625
16:08:41 (34244): 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: 72287401 bytes.
Dumping objects ->
{3835315} normal block at 0x0000029E1F487980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000029E1F487D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x0000029E1F4884E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x0000029E1F488160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000029E1F487AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x0000029E21057610, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000029E2106FED0, 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) : {3835226} normal block at 0x0000029E1F457EF0, 8 bytes long.
 Data: <  B &#158;   > 00 00 42 1F 9E 02 00 00 
{3834574} normal block at 0x0000029E2106F8A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000029E1F458580, 8 bytes long.
 Data: < &#233;S &#158;   > 00 E9 53 1F 9E 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000029E1F463120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029E1F44E4F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000029E1F464750, 16 bytes long.
 Data: <&#248;UF &#158;           > F8 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029E1F464700, 16 bytes long.
 Data: <&#208;UF &#158;           > D0 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029E1F458FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000029E1F464610, 16 bytes long.
 Data: <&#168;UF &#158;           > A8 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029E1F464660, 16 bytes long.
 Data: < UF &#158;           > 80 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029E1F4645C0, 16 bytes long.
 Data: <XUF &#158;           > 58 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029E1F464520, 16 bytes long.
 Data: <0UF &#158;           > 30 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029E1F45F720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000029E1F464570, 16 bytes long.
 Data: < &#244;E &#158;           > 98 F4 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029E1F458F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000029E1F464480, 16 bytes long.
 Data: <p&#244;E &#158;           > 70 F4 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029E1F464430, 16 bytes long.
 Data: <H&#244;E &#158;           > 48 F4 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029E1F4643E0, 16 bytes long.
 Data: < &#244;E &#158;           > 20 F4 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029E1F464390, 16 bytes long.
 Data: <&#248;&#243;E &#158;           > F8 F3 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029E1F4642F0, 16 bytes long.
 Data: <&#208;&#243;E &#158;           > D0 F3 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029E1F4642A0, 16 bytes long.
 Data: <&#168;&#243;E &#158;           > A8 F3 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029E1F459820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000029E1F4641B0, 16 bytes long.
 Data: < &#243;E &#158;           > 80 F3 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029E1F45F380, 320 bytes long.
 Data: <&#176;AF &#158;     E &#158;   > B0 41 46 1F 9E 02 00 00 20 98 45 1F 9E 02 00 00 
{271} normal block at 0x0000029E1F464840, 16 bytes long.
 Data: < UF &#158;           > 10 55 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029E1F4650B0, 16 bytes long.
 Data: <&#232;TF &#158;           > E8 54 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029E1F458E00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000029E1F464160, 16 bytes long.
 Data: <&#192;TF &#158;           > C0 54 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029E1F459520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000029E1F465060, 16 bytes long.
 Data: < TF &#158;           > 08 54 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029E1F464FC0, 16 bytes long.
 Data: <&#224;SF &#158;           > E0 53 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029E1F465010, 16 bytes long.
 Data: <&#184;SF &#158;           > B8 53 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029E1F464F20, 16 bytes long.
 Data: < SF &#158;           > 90 53 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029E1F464E80, 16 bytes long.
 Data: <hSF &#158;           > 68 53 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029E1F464CF0, 16 bytes long.
 Data: <@SF &#158;           > 40 53 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029E1F464250, 16 bytes long.
 Data: <P&#249;E &#158;           > 50 F9 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029E1F45F950, 40 bytes long.
 Data: <PBF &#158;    v !&#158;   > 50 42 46 1F 9E 02 00 00 10 76 05 21 9E 02 00 00 
{257} normal block at 0x0000029E1F464E30, 16 bytes long.
 Data: < SF &#158;           > 20 53 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029E1F464DE0, 16 bytes long.
 Data: <&#248;RF &#158;           > F8 52 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029E1F459C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000029E1F464CA0, 16 bytes long.
 Data: <&#208;RF &#158;           > D0 52 46 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029E1F4652D0, 992 bytes long.
 Data: <&#160;LF &#158;   @&#156;E &#158;   > A0 4C 46 1F 9E 02 00 00 40 9C 45 1F 9E 02 00 00 
{89} normal block at 0x0000029E1F458D40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000029E1F458300, 16 bytes long.
 Data: <@&#246;E &#158;           > 40 F6 45 1F 9E 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000029E1F45F640, 40 bytes long.
 Data: < &#131;E &#158;   @ E &#158;   > 00 83 45 1F 9E 02 00 00 40 8D 45 1F 9E 02 00 00 
{66} normal block at 0x0000029E1F458760, 16 bytes long.
 Data: < &#234;&#224;&#159;&#247;           > 80 EA E0 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029E1F458670, 16 bytes long.
 Data: <@&#233;&#224;&#159;&#247;           > 40 E9 E0 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029E1F457D10, 16 bytes long.
 Data: <&#248;W&#221;&#159;&#247;           > F8 57 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029E1F458940, 16 bytes long.
 Data: <&#216;W&#221;&#159;&#247;           > D8 57 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029E1F458620, 16 bytes long.
 Data: <P &#221;&#159;&#247;           > 50 04 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029E1F457F90, 16 bytes long.
 Data: <0 &#221;&#159;&#247;           > 30 04 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029E1F457CC0, 16 bytes long.
 Data: <&#224; &#221;&#159;&#247;           > E0 02 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029E1F458A30, 16 bytes long.
 Data: <  &#221;&#159;&#247;           > 10 04 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029E1F4587B0, 16 bytes long.
 Data: <p &#221;&#159;&#247;           > 70 04 DD 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029E1F4588F0, 16 bytes long.
 Data: < &#192;&#219;&#159;&#247;           > 18 C0 DB 9F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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