Task 38684606

Name test_87-GPUGRID_TEST_ATM_40STEP_20261023-34-40-RND9344_0
Workunit 31626114
Created 27 Oct 2026, 17:08:19 UTC
Sent 27 Oct 2026, 17:08:25 UTC
Report deadline 1 Nov 2026, 17:08:25 UTC
Received 27 Oct 2026, 17:58:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636749
Run time 48 min 30 sec
CPU time 45 min 6 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 37,942.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.07 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:09:55 (8784): wrapper (7.9.26016): starting
13:09:55 (8784): 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
13:09:57 (8784): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:09:57 (8784): 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\32\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\32\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
13:57:11 (8784): C:/Windows/system32/cmd.exe exited; CPU time 2706.171875
13:57:11 (8784): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 64681507 bytes.
Dumping objects ->
{3835230} normal block at 0x000001DF7492C3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001DF72CB48D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001DF72CB4860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001DF72CB49B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001DF72CB4780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001DF7497B5F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001DF748A0730, 160 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) : {3835141} normal block at 0x000001DF72CAF790, 8 bytes long.
 Data: <  &#195;r&#223;   > 00 00 C3 72 DF 01 00 00 
{3834544} normal block at 0x000001DF748A02D0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001DF72CB0050, 8 bytes long.
 Data: < &#203;&#208;r&#223;   > 80 CB D0 72 DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DF72CB0AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DF72C9EF60, 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 0x000001DF72CB5280, 16 bytes long.
 Data: <&#216;c&#203;r&#223;           > D8 63 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DF72CB5230, 16 bytes long.
 Data: <&#176;c&#203;r&#223;           > B0 63 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DF72CAF1A0, 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 0x000001DF72CB5F00, 16 bytes long.
 Data: < c&#203;r&#223;           > 88 63 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DF72CB51E0, 16 bytes long.
 Data: <`c&#203;r&#223;           > 60 63 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DF72CB5500, 16 bytes long.
 Data: <8c&#203;r&#223;           > 38 63 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DF72CB5370, 16 bytes long.
 Data: < c&#203;r&#223;           > 10 63 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DF72CB4B70, 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 0x000001DF72CB5190, 16 bytes long.
 Data: <  &#202;r&#223;           > 98 8D CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DF72CAF3E0, 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 0x000001DF72CB5E60, 16 bytes long.
 Data: <p &#202;r&#223;           > 70 8D CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DF72CB6040, 16 bytes long.
 Data: <H &#202;r&#223;           > 48 8D CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DF72CB54B0, 16 bytes long.
 Data: <  &#202;r&#223;           > 20 8D CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DF72CB52D0, 16 bytes long.
 Data: <&#248;&#140;&#202;r&#223;           > F8 8C CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DF72CB5EB0, 16 bytes long.
 Data: <&#208;&#140;&#202;r&#223;           > D0 8C CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DF72CB5FA0, 16 bytes long.
 Data: <&#168;&#140;&#202;r&#223;           > A8 8C CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DF72CAF320, 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 0x000001DF72CB5910, 16 bytes long.
 Data: < &#140;&#202;r&#223;           > 80 8C CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DF72CA8C80, 320 bytes long.
 Data: < Y&#203;r&#223;    &#243;&#202;r&#223;   > 10 59 CB 72 DF 01 00 00 20 F3 CA 72 DF 01 00 00 
{275} normal block at 0x000001DF72CB5E10, 16 bytes long.
 Data: <&#240;b&#203;r&#223;           > F0 62 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DF72CB5FF0, 16 bytes long.
 Data: <&#200;b&#203;r&#223;           > C8 62 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DF72CAE960, 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 0x000001DF72CB5140, 16 bytes long.
 Data: <&#160;b&#203;r&#223;           > A0 62 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DF72CAEC00, 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 0x000001DF72CB55F0, 16 bytes long.
 Data: <&#232;a&#203;r&#223;           > E8 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DF72CB5DC0, 16 bytes long.
 Data: <&#192;a&#203;r&#223;           > C0 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DF72CB5A00, 16 bytes long.
 Data: < a&#203;r&#223;           > 98 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DF72CB5820, 16 bytes long.
 Data: <pa&#203;r&#223;           > 70 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DF72CB56E0, 16 bytes long.
 Data: <Ha&#203;r&#223;           > 48 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DF72CB5320, 16 bytes long.
 Data: < a&#203;r&#223;           > 20 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DF72CB5690, 16 bytes long.
 Data: <&#224;D&#203;r&#223;           > E0 44 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DF72CB44E0, 40 bytes long.
 Data: < V&#203;r&#223;   &#240;&#181;&#151;t&#223;   > 90 56 CB 72 DF 01 00 00 F0 B5 97 74 DF 01 00 00 
{261} normal block at 0x000001DF72CB5F50, 16 bytes long.
 Data: < a&#203;r&#223;           > 00 61 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DF72CB5460, 16 bytes long.
 Data: <&#216;`&#203;r&#223;           > D8 60 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DF72CAF260, 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 0x000001DF72CB5410, 16 bytes long.
 Data: <&#176;`&#203;r&#223;           > B0 60 CB 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DF72CB60B0, 992 bytes long.
 Data: < T&#203;r&#223;   `&#242;&#202;r&#223;   > 10 54 CB 72 DF 01 00 00 60 F2 CA 72 DF 01 00 00 
{93} normal block at 0x000001DF72CAF0E0, 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 0x000001DF72CAFE20, 16 bytes long.
 Data: < &#228;&#202;r&#223;           > 90 E4 CA 72 DF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DF72CAE490, 40 bytes long.
 Data: < &#254;&#202;r&#223;   &#224;&#240;&#202;r&#223;   > 20 FE CA 72 DF 01 00 00 E0 F0 CA 72 DF 01 00 00 
{70} normal block at 0x000001DF72CB0460, 16 bytes long.
 Data: < &#234;&#244;&#133;&#246;           > 80 EA F4 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DF72CAFFB0, 16 bytes long.
 Data: <@&#233;&#244;&#133;&#246;           > 40 E9 F4 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DF72CB0500, 16 bytes long.
 Data: <&#248;W&#241;&#133;&#246;           > F8 57 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DF72CB03C0, 16 bytes long.
 Data: <&#216;W&#241;&#133;&#246;           > D8 57 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DF72CAFD30, 16 bytes long.
 Data: <P &#241;&#133;&#246;           > 50 04 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DF72CAFDD0, 16 bytes long.
 Data: <0 &#241;&#133;&#246;           > 30 04 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DF72CB0370, 16 bytes long.
 Data: <&#224; &#241;&#133;&#246;           > E0 02 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DF72CAFCE0, 16 bytes long.
 Data: <  &#241;&#133;&#246;           > 10 04 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DF72CB0140, 16 bytes long.
 Data: <p &#241;&#133;&#246;           > 70 04 F1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DF72CAF9C0, 16 bytes long.
 Data: < &#192;&#239;&#133;&#246;           > 18 C0 EF 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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