Task 38665607

Name test_975-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND4681_0
Workunit 31608690
Created 25 Oct 2026, 1:17:05 UTC
Sent 25 Oct 2026, 3:21:56 UTC
Report deadline 30 Oct 2026, 3:21:56 UTC
Received 26 Oct 2026, 1:40:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641248
Run time 1 hours 47 min 37 sec
CPU time 1 hours 44 min
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,740.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.75 MB
Peak swap size 11.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:53:51 (4388): wrapper (7.9.26016): starting
00:53:51 (4388): 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
00:53:52 (4388): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:53:52 (4388): 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\18\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\18\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
02:40:19 (4388): C:/Windows/system32/cmd.exe exited; CPU time 6240.812500
02:40:19 (4388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 99074871 bytes.
Dumping objects ->
{3835466} normal block at 0x000002B723866A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835455} normal block at 0x000002B7238668C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x000002B723866850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835433} normal block at 0x000002B7238667E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835422} normal block at 0x000002B7238665B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835391} normal block at 0x000002B7256D79B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835380} normal block at 0x000002B725600930, 180 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) : {3835377} normal block at 0x000002B72385FD70, 8 bytes long.
 Data: <  &#240;#&#183;   > 00 00 F0 23 B7 02 00 00 
{3834659} normal block at 0x000002B725600DE0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002B72385FC80, 8 bytes long.
 Data: <Pms%&#183;   > 50 6D 73 25 B7 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B7238502A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B7238568D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002B7238675C0, 16 bytes long.
 Data: <8 &#134;#&#183;           > 38 80 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B723866F80, 16 bytes long.
 Data: <  &#134;#&#183;           > 10 80 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B723860670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002B7238672A0, 16 bytes long.
 Data: <&#232; &#134;#&#183;           > E8 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B723867110, 16 bytes long.
 Data: <&#192; &#134;#&#183;           > C0 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B723867B60, 16 bytes long.
 Data: <  &#134;#&#183;           > 98 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B723867890, 16 bytes long.
 Data: <p &#134;#&#183;           > 70 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B723866A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002B723866FD0, 16 bytes long.
 Data: <&#232;&#244;&#133;#&#183;           > E8 F4 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B723860FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002B723867430, 16 bytes long.
 Data: <&#192;&#244;&#133;#&#183;           > C0 F4 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B7238672F0, 16 bytes long.
 Data: < &#244;&#133;#&#183;           > 98 F4 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B723867570, 16 bytes long.
 Data: <p&#244;&#133;#&#183;           > 70 F4 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B723866DF0, 16 bytes long.
 Data: <H&#244;&#133;#&#183;           > 48 F4 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B723867B10, 16 bytes long.
 Data: < &#244;&#133;#&#183;           > 20 F4 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B723866DA0, 16 bytes long.
 Data: <&#248;&#243;&#133;#&#183;           > F8 F3 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B723860AF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002B7238670C0, 16 bytes long.
 Data: <&#208;&#243;&#133;#&#183;           > D0 F3 85 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B72385F3D0, 320 bytes long.
 Data: <&#192;p&#134;#&#183;   &#240; &#134;#&#183;   > C0 70 86 23 B7 02 00 00 F0 0A 86 23 B7 02 00 00 
{274} normal block at 0x000002B723867070, 16 bytes long.
 Data: <P &#134;#&#183;           > 50 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B723867A70, 16 bytes long.
 Data: <( &#134;#&#183;           > 28 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B7238610F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002B723866D50, 16 bytes long.
 Data: <  &#134;#&#183;           > 00 7F 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B7238607F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002B723867AC0, 16 bytes long.
 Data: <H~&#134;#&#183;           > 48 7E 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B723867CA0, 16 bytes long.
 Data: < ~&#134;#&#183;           > 20 7E 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B723867C50, 16 bytes long.
 Data: <&#248;}&#134;#&#183;           > F8 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B723867520, 16 bytes long.
 Data: <&#208;}&#134;#&#183;           > D0 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B723867840, 16 bytes long.
 Data: <&#168;}&#134;#&#183;           > A8 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B723866F30, 16 bytes long.
 Data: < }&#134;#&#183;           > 80 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B7238677F0, 16 bytes long.
 Data: < g&#134;#&#183;           > 00 67 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B723866700, 40 bytes long.
 Data: <&#240;w&#134;#&#183;   &#176;ym%&#183;   > F0 77 86 23 B7 02 00 00 B0 79 6D 25 B7 02 00 00 
{260} normal block at 0x000002B7238674D0, 16 bytes long.
 Data: <`}&#134;#&#183;           > 60 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B723867A20, 16 bytes long.
 Data: <8}&#134;#&#183;           > 38 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B7238612D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002B7238673E0, 16 bytes long.
 Data: < }&#134;#&#183;           > 10 7D 86 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B723867D10, 992 bytes long.
 Data: <&#224;s&#134;#&#183;   &#208; &#134;#&#183;   > E0 73 86 23 B7 02 00 00 D0 12 86 23 B7 02 00 00 
{92} normal block at 0x000002B723860DF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002B72385FC30, 16 bytes long.
 Data: <&#160;&#235;&#132;#&#183;           > A0 EB 84 23 B7 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B72384EBA0, 40 bytes long.
 Data: <0&#252;&#133;#&#183;   &#240; &#134;#&#183;   > 30 FC 85 23 B7 02 00 00 F0 0D 86 23 B7 02 00 00 
{69} normal block at 0x000002B72385F5F0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 0B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B723860040, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 0B 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B72385F820, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B723860090, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B7238601D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B723860310, 16 bytes long.
 Data: <0   &#246;           > 30 04 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B723860360, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B72385FAA0, 16 bytes long.
 Data: <    &#246;           > 10 04 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B72385FFF0, 16 bytes long.
 Data: <p   &#246;           > 70 04 08 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B72385FFA0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 06 1F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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