Task 38666895

Name test_36-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND6403_3
Workunit 31607303
Created 25 Oct 2026, 5:20:05 UTC
Sent 25 Oct 2026, 5:28:54 UTC
Report deadline 30 Oct 2026, 5:28:54 UTC
Received 25 Oct 2026, 9:43:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652430
Run time 3 hours 43 min 20 sec
CPU time 3 hours 43 min 20 sec
Validate state Valid
Credit 600,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.15 MB
Peak swap size 6.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:01:07 (30024): wrapper (7.9.26016): starting
01:01:07 (30024): 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
01:01:08 (30024): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:01:08 (30024): 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\0\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\0\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
04:43:34 (30024): C:/Windows/system32/cmd.exe exited; CPU time 13400.250000
04:43:34 (30024): 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: 246034097 bytes.
Dumping objects ->
{3835197} normal block at 0x000001D84C3F2180, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001D84C3F1F50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D84C3F2260, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001D84C3F1850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001D84C3F1FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001D84C49DA00, 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) : {3835109} normal block at 0x000001D84A92ED80, 8 bytes long.
 Data: <  &#203;J&#216;   > 00 00 CB 4A D8 01 00 00 
{3833959} normal block at 0x000001D84A92E7E0, 8 bytes long.
 Data: <&#192;8TL&#216;   > C0 38 54 4C D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D84A931250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D84A926020, 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 0x000001D84A9363A0, 16 bytes long.
 Data: <&#200;V&#147;J&#216;           > C8 56 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D84A9358B0, 16 bytes long.
 Data: <&#160;V&#147;J&#216;           > A0 56 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D84A930540, 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 0x000001D84A935D60, 16 bytes long.
 Data: <xV&#147;J&#216;           > 78 56 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D84A936490, 16 bytes long.
 Data: <PV&#147;J&#216;           > 50 56 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D84A936260, 16 bytes long.
 Data: <(V&#147;J&#216;           > 28 56 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D84A9362B0, 16 bytes long.
 Data: < V&#147;J&#216;           > 00 56 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D84A933820, 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 0x000001D84A9364E0, 16 bytes long.
 Data: <&#200; &#146;J&#216;           > C8 8F 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D84A9300C0, 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 0x000001D84A9359F0, 16 bytes long.
 Data: <&#160; &#146;J&#216;           > A0 8F 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D84A935A40, 16 bytes long.
 Data: <x &#146;J&#216;           > 78 8F 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D84A936210, 16 bytes long.
 Data: <P &#146;J&#216;           > 50 8F 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D84A935F90, 16 bytes long.
 Data: <( &#146;J&#216;           > 28 8F 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D84A935860, 16 bytes long.
 Data: <  &#146;J&#216;           > 00 8F 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D84A935F40, 16 bytes long.
 Data: <&#216;&#142;&#146;J&#216;           > D8 8E 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D84A92FD60, 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 0x000001D84A935EF0, 16 bytes long.
 Data: <&#176;&#142;&#146;J&#216;           > B0 8E 92 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D84A928EB0, 320 bytes long.
 Data: <&#240;^&#147;J&#216;   `&#253;&#146;J&#216;   > F0 5E 93 4A D8 01 00 00 60 FD 92 4A D8 01 00 00 
{275} normal block at 0x000001D84A935D10, 16 bytes long.
 Data: <&#224;U&#147;J&#216;           > E0 55 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D84A9359A0, 16 bytes long.
 Data: <&#184;U&#147;J&#216;           > B8 55 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D84A92FBE0, 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 0x000001D84A936300, 16 bytes long.
 Data: < U&#147;J&#216;           > 90 55 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D84A92FD00, 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 0x000001D84A935810, 16 bytes long.
 Data: <&#216;T&#147;J&#216;           > D8 54 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D84A936760, 16 bytes long.
 Data: <&#176;T&#147;J&#216;           > B0 54 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D84A935900, 16 bytes long.
 Data: < T&#147;J&#216;           > 88 54 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D84A935EA0, 16 bytes long.
 Data: <`T&#147;J&#216;           > 60 54 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D84A9363F0, 16 bytes long.
 Data: <8T&#147;J&#216;           > 38 54 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D84A92EBA0, 16 bytes long.
 Data: < T&#147;J&#216;           > 10 54 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D84A92EB50, 16 bytes long.
 Data: <0;&#147;J&#216;           > 30 3B 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D84A933B30, 40 bytes long.
 Data: <P&#235;&#146;J&#216;    &#218;IL&#216;   > 50 EB 92 4A D8 01 00 00 00 DA 49 4C D8 01 00 00 
{261} normal block at 0x000001D84A92EA60, 16 bytes long.
 Data: <&#240;S&#147;J&#216;           > F0 53 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D84A92EF10, 16 bytes long.
 Data: <&#200;S&#147;J&#216;           > C8 53 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D84A930000, 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 0x000001D84A92E8D0, 16 bytes long.
 Data: <&#160;S&#147;J&#216;           > A0 53 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D84A9353A0, 992 bytes long.
 Data: <&#208;&#232;&#146;J&#216;     &#147;J&#216;   > D0 E8 92 4A D8 01 00 00 00 00 93 4A D8 01 00 00 
{93} normal block at 0x000001D84A9301E0, 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 0x000001D84A92EA10, 16 bytes long.
 Data: <@7&#147;J&#216;           > 40 37 93 4A D8 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D84A933740, 40 bytes long.
 Data: < &#234;&#146;J&#216;   &#224; &#147;J&#216;   > 10 EA 92 4A D8 01 00 00 E0 01 93 4A D8 01 00 00 
{70} normal block at 0x000001D84A92EB00, 16 bytes long.
 Data: < &#234;w&#222;&#246;           > 80 EA 77 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D84A92F190, 16 bytes long.
 Data: <@&#233;w&#222;&#246;           > 40 E9 77 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D84A92F370, 16 bytes long.
 Data: <&#248;Wt&#222;&#246;           > F8 57 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D84A92E790, 16 bytes long.
 Data: <&#216;Wt&#222;&#246;           > D8 57 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D84A92ED30, 16 bytes long.
 Data: <P t&#222;&#246;           > 50 04 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D84A92E920, 16 bytes long.
 Data: <0 t&#222;&#246;           > 30 04 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D84A92F640, 16 bytes long.
 Data: <&#224; t&#222;&#246;           > E0 02 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D84A92F550, 16 bytes long.
 Data: <  t&#222;&#246;           > 10 04 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D84A92E740, 16 bytes long.
 Data: <p t&#222;&#246;           > 70 04 74 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D84A92F2D0, 16 bytes long.
 Data: < &#192;r&#222;&#246;           > 18 C0 72 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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