Task 38660076

Name test_1891-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5228_0
Workunit 31603606
Created 24 Oct 2026, 13:45:07 UTC
Sent 24 Oct 2026, 17:06:06 UTC
Report deadline 29 Oct 2026, 17:06:06 UTC
Received 24 Oct 2026, 22:25:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628466
Run time 52 min 1 sec
CPU time 44 min 56 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 49,324.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.25 MB
Peak swap size 6.99 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:31:26 (2632): wrapper (7.9.26016): starting
10:31:26 (2632): 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
10:31:31 (2632): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:31:31 (2632): 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\3\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\3\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
11:27:13 (2632): C:/Windows/system32/cmd.exe exited; CPU time 2696.343750
11:27:13 (2632): 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: 43043705 bytes.
Dumping objects ->
{3835561} normal block at 0x000002218448E240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000022182755700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x0000022182755B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835528} normal block at 0x0000022182755690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x0000022182755AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835486} normal block at 0x00000221844D5880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x00000221844EF140, 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) : {3835472} normal block at 0x000002218274F2D0, 8 bytes long.
 Data: <  &#202;&#130;!   > 00 00 CA 82 21 02 00 00 
{3834691} normal block at 0x00000221844EF610, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002218274FB40, 8 bytes long.
 Data: <&#192;&#223;>&#132;!   > C0 DF 3E 84 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022182751840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002218273CAA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022182756670, 16 bytes long.
 Data: <Xou&#130;!           > 58 6F 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022182755D10, 16 bytes long.
 Data: <0ou&#130;!           > 30 6F 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221827500B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022182756030, 16 bytes long.
 Data: < ou&#130;!           > 08 6F 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022182756440, 16 bytes long.
 Data: <&#224;nu&#130;!           > E0 6E 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221827560D0, 16 bytes long.
 Data: <&#184;nu&#130;!           > B8 6E 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000221827562B0, 16 bytes long.
 Data: < nu&#130;!           > 90 6E 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022182755850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000221827568F0, 16 bytes long.
 Data: <8&#239;t&#130;!           > 38 EF 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221827502F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022182756080, 16 bytes long.
 Data: < &#239;t&#130;!           > 10 EF 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221827565D0, 16 bytes long.
 Data: <&#232;&#238;t&#130;!           > E8 EE 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022182755EA0, 16 bytes long.
 Data: <&#192;&#238;t&#130;!           > C0 EE 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221827563F0, 16 bytes long.
 Data: < &#238;t&#130;!           > 98 EE 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022182756BC0, 16 bytes long.
 Data: <p&#238;t&#130;!           > 70 EE 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022182755CC0, 16 bytes long.
 Data: <H&#238;t&#130;!           > 48 EE 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022182750710, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022182755FE0, 16 bytes long.
 Data: < &#238;t&#130;!           > 20 EE 74 82 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002218274EE20, 320 bytes long.
 Data: <&#224;_u&#130;!     u&#130;!   > E0 5F 75 82 21 02 00 00 10 07 75 82 21 02 00 00 
{277} normal block at 0x0000022182756490, 16 bytes long.
 Data: <pnu&#130;!           > 70 6E 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022182756300, 16 bytes long.
 Data: <Hnu&#130;!           > 48 6E 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022182750410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022182756850, 16 bytes long.
 Data: < nu&#130;!           > 20 6E 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022182750A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022182756580, 16 bytes long.
 Data: <hmu&#130;!           > 68 6D 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022182756170, 16 bytes long.
 Data: <@mu&#130;!           > 40 6D 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022182756990, 16 bytes long.
 Data: < mu&#130;!           > 18 6D 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022182756B20, 16 bytes long.
 Data: <&#240;lu&#130;!           > F0 6C 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221827563A0, 16 bytes long.
 Data: <&#200;lu&#130;!           > C8 6C 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022182755C70, 16 bytes long.
 Data: <&#160;lu&#130;!           > A0 6C 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221827567B0, 16 bytes long.
 Data: <`Tu&#130;!           > 60 54 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022182755460, 40 bytes long.
 Data: <&#176;gu&#130;!    XM&#132;!   > B0 67 75 82 21 02 00 00 80 58 4D 84 21 02 00 00 
{263} normal block at 0x0000022182756620, 16 bytes long.
 Data: < lu&#130;!           > 80 6C 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022182756B70, 16 bytes long.
 Data: <Xlu&#130;!           > 58 6C 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022182750B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022182756A80, 16 bytes long.
 Data: <0lu&#130;!           > 30 6C 75 82 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022182756C30, 992 bytes long.
 Data: < ju&#130;!     u&#130;!   > 80 6A 75 82 21 02 00 00 90 0B 75 82 21 02 00 00 
{95} normal block at 0x0000022182750AD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002218274F8C0, 16 bytes long.
 Data: <P&#226;s&#130;!           > 50 E2 73 82 21 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002218273E250, 40 bytes long.
 Data: <&#192;&#248;t&#130;!   &#208; u&#130;!   > C0 F8 74 82 21 02 00 00 D0 0A 75 82 21 02 00 00 
{72} normal block at 0x000002218274F4B0, 16 bytes long.
 Data: < &#234;^~&#247;           > 80 EA 5E 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002218274F6E0, 16 bytes long.
 Data: <@&#233;^~&#247;           > 40 E9 5E 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002218274F230, 16 bytes long.
 Data: <&#248;W[~&#247;           > F8 57 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002218274FA00, 16 bytes long.
 Data: <&#216;W[~&#247;           > D8 57 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002218274F690, 16 bytes long.
 Data: <P [~&#247;           > 50 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002218274F460, 16 bytes long.
 Data: <0 [~&#247;           > 30 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002218274FD70, 16 bytes long.
 Data: <&#224; [~&#247;           > E0 02 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002218274F870, 16 bytes long.
 Data: <  [~&#247;           > 10 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002218274F910, 16 bytes long.
 Data: <p [~&#247;           > 70 04 5B 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002218274FFF0, 16 bytes long.
 Data: < &#192;Y~&#247;           > 18 C0 59 7E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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