Task 38666372

Name test_318-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND1259_0
Workunit 31609314
Created 25 Oct 2026, 2:58:17 UTC
Sent 25 Oct 2026, 3:30:18 UTC
Report deadline 30 Oct 2026, 3:30:18 UTC
Received 25 Oct 2026, 4:30:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636179
Run time 19 min 3 sec
CPU time 17 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.17 MB
Peak swap size 10.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:11:59 (9928): wrapper (7.9.26016): starting
05:11:59 (9928): 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
05:12:00 (9928): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:12:00 (9928): 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\1\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\1\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
05:30:09 (9928): C:/Windows/system32/cmd.exe exited; CPU time 1068.953125
05:30:09 (9928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 20677893 bytes.
Dumping objects ->
{3835481} normal block at 0x000001AEEAE8DC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001AEE9145530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001AEE91454C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000001AEE91455A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001AEE9145140, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000001AEEAED43C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x000001AEE919E360, 141 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) : {3835392} normal block at 0x000001AEE9141140, 8 bytes long.
 Data: <  w&#233;&#174;   > 00 00 77 E9 AE 01 00 00 
{3834669} normal block at 0x000001AEE919E500, 141 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 0x000001AEE91414B0, 8 bytes long.
 Data: < &#224; &#233;&#174;   > 90 E0 12 E9 AE 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001AEE9130300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001AEE9137EF0, 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 0x000001AEE9146410, 16 bytes long.
 Data: <&#200;o &#233;&#174;           > C8 6F 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001AEE9146640, 16 bytes long.
 Data: <&#160;o &#233;&#174;           > A0 6F 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AEE913F560, 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 0x000001AEE91465A0, 16 bytes long.
 Data: <xo &#233;&#174;           > 78 6F 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001AEE91463C0, 16 bytes long.
 Data: <Po &#233;&#174;           > 50 6F 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AEE9146140, 16 bytes long.
 Data: <(o &#233;&#174;           > 28 6F 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AEE9146230, 16 bytes long.
 Data: < o &#233;&#174;           > 00 6F 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AEE91457D0, 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 0x000001AEE91460F0, 16 bytes long.
 Data: < &#165; &#233;&#174;           > 08 A5 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001AEE913EA80, 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 0x000001AEE9146190, 16 bytes long.
 Data: <&#224;&#164; &#233;&#174;           > E0 A4 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AEE9146B40, 16 bytes long.
 Data: <&#184;&#164; &#233;&#174;           > B8 A4 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AEE9145D80, 16 bytes long.
 Data: < &#164; &#233;&#174;           > 90 A4 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AEE91464B0, 16 bytes long.
 Data: <h&#164; &#233;&#174;           > 68 A4 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AEE9146000, 16 bytes long.
 Data: <@&#164; &#233;&#174;           > 40 A4 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AEE91468C0, 16 bytes long.
 Data: < &#164; &#233;&#174;           > 18 A4 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AEE913E8A0, 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 0x000001AEE91461E0, 16 bytes long.
 Data: <&#240;&#163; &#233;&#174;           > F0 A3 13 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AEE913A3F0, 320 bytes long.
 Data: <&#224;a &#233;&#174;   &#160;&#232; &#233;&#174;   > E0 61 14 E9 AE 01 00 00 A0 E8 13 E9 AE 01 00 00 
{277} normal block at 0x000001AEE91460A0, 16 bytes long.
 Data: <&#224;n &#233;&#174;           > E0 6E 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AEE9146370, 16 bytes long.
 Data: <&#184;n &#233;&#174;           > B8 6E 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AEE913E840, 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 0x000001AEE9146960, 16 bytes long.
 Data: < n &#233;&#174;           > 90 6E 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AEE913E7E0, 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 0x000001AEE9146690, 16 bytes long.
 Data: <&#216;m &#233;&#174;           > D8 6D 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AEE9146AA0, 16 bytes long.
 Data: <&#176;m &#233;&#174;           > B0 6D 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AEE9146A50, 16 bytes long.
 Data: < m &#233;&#174;           > 88 6D 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AEE91465F0, 16 bytes long.
 Data: <`m &#233;&#174;           > 60 6D 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AEE9145FB0, 16 bytes long.
 Data: <8m &#233;&#174;           > 38 6D 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AEE9146870, 16 bytes long.
 Data: < m &#233;&#174;           > 10 6D 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AEE9146050, 16 bytes long.
 Data: < V &#233;&#174;           > 80 56 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AEE9145680, 40 bytes long.
 Data: <P` &#233;&#174;   &#192;C&#237;&#234;&#174;   > 50 60 14 E9 AE 01 00 00 C0 43 ED EA AE 01 00 00 
{263} normal block at 0x000001AEE9146320, 16 bytes long.
 Data: <&#240;l &#233;&#174;           > F0 6C 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AEE9146A00, 16 bytes long.
 Data: <&#200;l &#233;&#174;           > C8 6C 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AEE913ED20, 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 0x000001AEE91469B0, 16 bytes long.
 Data: <&#160;l &#233;&#174;           > A0 6C 14 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AEE9146CA0, 992 bytes long.
 Data: <&#176;i &#233;&#174;    &#237; &#233;&#174;   > B0 69 14 E9 AE 01 00 00 20 ED 13 E9 AE 01 00 00 
{95} normal block at 0x000001AEE913F2C0, 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 0x000001AEE91406F0, 16 bytes long.
 Data: <&#240;&#219; &#233;&#174;           > F0 DB 12 E9 AE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001AEE912DBF0, 40 bytes long.
 Data: <&#240;  &#233;&#174;   &#192;&#242; &#233;&#174;   > F0 06 14 E9 AE 01 00 00 C0 F2 13 E9 AE 01 00 00 
{72} normal block at 0x000001AEE9140A60, 16 bytes long.
 Data: < &#234;pR&#246;           > 80 EA 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001AEE9140D80, 16 bytes long.
 Data: <@&#233;pR&#246;           > 40 E9 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AEE91406A0, 16 bytes long.
 Data: <&#248;WmR&#246;           > F8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AEE91415A0, 16 bytes long.
 Data: <&#216;WmR&#246;           > D8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AEE9140BF0, 16 bytes long.
 Data: <P mR&#246;           > 50 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AEE91415F0, 16 bytes long.
 Data: <0 mR&#246;           > 30 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AEE9141280, 16 bytes long.
 Data: <&#224; mR&#246;           > E0 02 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AEE9141190, 16 bytes long.
 Data: <  mR&#246;           > 10 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AEE9141370, 16 bytes long.
 Data: <p mR&#246;           > 70 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AEE9140CE0, 16 bytes long.
 Data: < &#192;kR&#246;           > 18 C0 6B 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra