Task 38670363

Name test_628-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND5475_0
Workunit 31612618
Created 25 Oct 2026, 17:18:16 UTC
Sent 25 Oct 2026, 17:18:21 UTC
Report deadline 30 Oct 2026, 17:18:21 UTC
Received 25 Oct 2026, 19:53:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 23 min 12 sec
CPU time 19 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 657.68 MB
Peak swap size 3.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:32:32 (26464): wrapper (7.9.26016): starting
02:32:32 (26464): 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
02:32:34 (26464): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:32:34 (26464): 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
02:53:23 (26464): C:/Windows/system32/cmd.exe exited; CPU time 1181.187500
02:53:23 (26464): 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: 20586305 bytes.
Dumping objects ->
{3835184} normal block at 0x000002207F664040, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002207F6644A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x000002207F663BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835151} normal block at 0x000002207F664820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000002207DA34940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835109} normal block at 0x000002207F605800, 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) : {3835096} normal block at 0x000002207DA30730, 8 bytes long.
 Data: <  P     > 00 00 50 7F 20 02 00 00 
{3833955} normal block at 0x000002207DA2FC90, 8 bytes long.
 Data: < Mi     > 10 4D 69 7F 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002207DA30AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002207DA26D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002207DA36040, 16 bytes long.
 Data: < X&#163;}            > 18 58 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002207DA36270, 16 bytes long.
 Data: <&#240;W&#163;}            > F0 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002207DA2E820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002207DA363B0, 16 bytes long.
 Data: <&#200;W&#163;}            > C8 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002207DA36720, 16 bytes long.
 Data: <&#160;W&#163;}            > A0 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002207DA35FF0, 16 bytes long.
 Data: <xW&#163;}            > 78 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002207DA36540, 16 bytes long.
 Data: <PW&#163;}            > 50 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002207DA34A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002207DA35D70, 16 bytes long.
 Data: <&#232;&#144;&#162;}            > E8 90 A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002207DA2EE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002207DA36360, 16 bytes long.
 Data: <&#192;&#144;&#162;}            > C0 90 A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002207DA36220, 16 bytes long.
 Data: < &#144;&#162;}            > 98 90 A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002207DA35D20, 16 bytes long.
 Data: <p&#144;&#162;}            > 70 90 A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002207DA36450, 16 bytes long.
 Data: <H&#144;&#162;}            > 48 90 A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002207DA36310, 16 bytes long.
 Data: < &#144;&#162;}            > 20 90 A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002207DA36860, 16 bytes long.
 Data: <&#248;&#143;&#162;}            > F8 8F A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002207DA2EDC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002207DA361D0, 16 bytes long.
 Data: <&#208;&#143;&#162;}            > D0 8F A2 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002207DA28FD0, 320 bytes long.
 Data: <&#208;a&#163;}    &#192;&#237;&#162;}    > D0 61 A3 7D 20 02 00 00 C0 ED A2 7D 20 02 00 00 
{273} normal block at 0x000002207DA368B0, 16 bytes long.
 Data: <0W&#163;}            > 30 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002207DA362C0, 16 bytes long.
 Data: < W&#163;}            > 08 57 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002207DA2F5A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002207DA35E60, 16 bytes long.
 Data: <&#224;V&#163;}            > E0 56 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002207DA2F3C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002207DA35F50, 16 bytes long.
 Data: <(V&#163;}            > 28 56 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002207DA35EB0, 16 bytes long.
 Data: < V&#163;}            > 00 56 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002207DA35FA0, 16 bytes long.
 Data: <&#216;U&#163;}            > D8 55 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002207DA35F00, 16 bytes long.
 Data: <&#176;U&#163;}            > B0 55 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002207DA367C0, 16 bytes long.
 Data: < U&#163;}            > 88 55 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002207DA2FA60, 16 bytes long.
 Data: <`U&#163;}            > 60 55 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002207DA2F880, 16 bytes long.
 Data: <pK&#163;}            > 70 4B A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002207DA34B70, 40 bytes long.
 Data: <&#128;&#248;&#162;}     X`     > 80 F8 A2 7D 20 02 00 00 00 58 60 7F 20 02 00 00 
{259} normal block at 0x000002207DA2F830, 16 bytes long.
 Data: <@U&#163;}            > 40 55 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002207DA30780, 16 bytes long.
 Data: < U&#163;}            > 18 55 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002207DA2F240, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002207DA30410, 16 bytes long.
 Data: <&#240;T&#163;}            > F0 54 A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002207DA354F0, 992 bytes long.
 Data: <  &#163;}    @&#242;&#162;}    > 10 04 A3 7D 20 02 00 00 40 F2 A2 7D 20 02 00 00 
{91} normal block at 0x000002207DA2EA60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002207DA30690, 16 bytes long.
 Data: <0M&#163;}            > 30 4D A3 7D 20 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002207DA34D30, 40 bytes long.
 Data: <&#144; &#163;}    `&#234;&#162;}    > 90 06 A3 7D 20 02 00 00 60 EA A2 7D 20 02 00 00 
{68} normal block at 0x000002207DA2FE20, 16 bytes long.
 Data: <&#128;&#234;&#188;&#221;&#246;           > 80 EA BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002207DA2FEC0, 16 bytes long.
 Data: <@&#233;&#188;&#221;&#246;           > 40 E9 BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002207DA306E0, 16 bytes long.
 Data: <&#248;W &#221;&#246;           > F8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002207DA2FC40, 16 bytes long.
 Data: <&#216;W &#221;&#246;           > D8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002207DA30230, 16 bytes long.
 Data: <P  &#221;&#246;           > 50 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002207DA30000, 16 bytes long.
 Data: <0  &#221;&#246;           > 30 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002207DA302D0, 16 bytes long.
 Data: <&#224;  &#221;&#246;           > E0 02 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002207DA2FD80, 16 bytes long.
 Data: <   &#221;&#246;           > 10 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002207DA2F9C0, 16 bytes long.
 Data: <p  &#221;&#246;           > 70 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002207DA30550, 16 bytes long.
 Data: < &#192;&#183;&#221;&#246;           > 18 C0 B7 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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