Task 38677649

Name test_642-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND3962_0
Workunit 31619513
Created 26 Oct 2026, 14:58:52 UTC
Sent 26 Oct 2026, 14:58:59 UTC
Report deadline 31 Oct 2026, 14:58:59 UTC
Received 26 Oct 2026, 15:37:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 588349
Run time 31 min 36 sec
CPU time 28 min 25 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,424.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.82 MB
Peak swap size 6.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:04:29 (205800): wrapper (7.9.26016): starting
11:04:29 (205800): 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
11:04:50 (205800): Library/usr/bin/tar.exe exited; CPU time 0.156250
11:04:50 (205800): 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 'D:\ProgramData\BOINC\slots\11\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 'D:\ProgramData\BOINC\slots\11\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
11:35:14 (205800): C:/Windows/system32/cmd.exe exited; CPU time 1705.406250
11:35:14 (205800): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 47165565 bytes.
Dumping objects ->
{3835302} normal block at 0x000001BD5E9D1AC0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001BD5CD986D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001BD5CD98DD0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001BD5CD98AC0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001BD5CD989E0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001BD5EA18160, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001BD5CE6EEC0, 238 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) : {3835213} normal block at 0x000001BD5CD8F5E0, 8 bytes long.
 Data: <   ]&#189;   > 00 00 16 5D BD 01 00 00 
{3834593} normal block at 0x000001BD5CD7F120, 238 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001BD5CD8F090, 8 bytes long.
 Data: <&#224;x&#170;^&#189;   > E0 78 AA 5E BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001BD5CD933A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BD5CD87CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001BD5CD997F0, 16 bytes long.
 Data: <&#200;&#161;&#217;\&#189;           > C8 A1 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BD5CD99A70, 16 bytes long.
 Data: <&#160;&#161;&#217;\&#189;           > A0 A1 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BD5CD91EB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001BD5CD99930, 16 bytes long.
 Data: <x&#161;&#217;\&#189;           > 78 A1 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BD5CD99DE0, 16 bytes long.
 Data: <P&#161;&#217;\&#189;           > 50 A1 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BD5CD99A20, 16 bytes long.
 Data: <(&#161;&#217;\&#189;           > 28 A1 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BD5CD99E30, 16 bytes long.
 Data: < &#161;&#217;\&#189;           > 00 A1 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BD5CD98A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001BD5CD99430, 16 bytes long.
 Data: <&#248; &#216;\&#189;           > F8 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD5CD92990, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001BD5CD99D90, 16 bytes long.
 Data: <&#208; &#216;\&#189;           > D0 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD5CD998E0, 16 bytes long.
 Data: <&#168; &#216;\&#189;           > A8 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BD5CD99890, 16 bytes long.
 Data: <  &#216;\&#189;           > 80 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BD5CD99610, 16 bytes long.
 Data: <X &#216;\&#189;           > 58 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BD5CD99340, 16 bytes long.
 Data: <0 &#216;\&#189;           > 30 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD5CD99700, 16 bytes long.
 Data: <  &#216;\&#189;           > 08 02 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD5CD92210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001BD5CD99390, 16 bytes long.
 Data: <&#224; &#216;\&#189;           > E0 01 D8 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD5CD801E0, 320 bytes long.
 Data: < &#147;&#217;\&#189;    "&#217;\&#189;   > 90 93 D9 5C BD 01 00 00 10 22 D9 5C BD 01 00 00 
{281} normal block at 0x000001BD5CD997A0, 16 bytes long.
 Data: <&#224;&#160;&#217;\&#189;           > E0 A0 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BD5CD99250, 16 bytes long.
 Data: <&#184;&#160;&#217;\&#189;           > B8 A0 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD5CD924B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001BD5CD991B0, 16 bytes long.
 Data: < &#160;&#217;\&#189;           > 90 A0 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD5CD926F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001BD5CD99980, 16 bytes long.
 Data: <&#216;&#159;&#217;\&#189;           > D8 9F D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BD5CD99CF0, 16 bytes long.
 Data: <&#176;&#159;&#217;\&#189;           > B0 9F D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD5CD98EE0, 16 bytes long.
 Data: < &#159;&#217;\&#189;           > 88 9F D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BD5CD99070, 16 bytes long.
 Data: <`&#159;&#217;\&#189;           > 60 9F D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BD5CD999D0, 16 bytes long.
 Data: <8&#159;&#217;\&#189;           > 38 9F D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD5CD99200, 16 bytes long.
 Data: < &#159;&#217;\&#189;           > 10 9F D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BD5CD994D0, 16 bytes long.
 Data: < &#137;&#217;\&#189;           > 00 89 D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD5CD98900, 40 bytes long.
 Data: <&#208;&#148;&#217;\&#189;   ` &#161;^&#189;   > D0 94 D9 5C BD 01 00 00 60 81 A1 5E BD 01 00 00 
{267} normal block at 0x000001BD5CD99750, 16 bytes long.
 Data: <&#240;&#158;&#217;\&#189;           > F0 9E D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BD5CD995C0, 16 bytes long.
 Data: <&#200;&#158;&#217;\&#189;           > C8 9E D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BD5CD92930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001BD5CD993E0, 16 bytes long.
 Data: <&#160;&#158;&#217;\&#189;           > A0 9E D9 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BD5CD99EA0, 992 bytes long.
 Data: <&#224;&#147;&#217;\&#189;   0)&#217;\&#189;   > E0 93 D9 5C BD 01 00 00 30 29 D9 5C BD 01 00 00 
{99} normal block at 0x000001BD5CD921B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001BD5CD8F040, 16 bytes long.
 Data: <@&#209;&#215;\&#189;           > 40 D1 D7 5C BD 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001BD5CD7D140, 40 bytes long.
 Data: <@&#240;&#216;\&#189;   &#176;!&#217;\&#189;   > 40 F0 D8 5C BD 01 00 00 B0 21 D9 5C BD 01 00 00 
{76} normal block at 0x000001BD5CD8F450, 16 bytes long.
 Data: < &#234;&#188;&#146;&#246;           > 80 EA BC 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BD5CD8E6E0, 16 bytes long.
 Data: <@&#233;&#188;&#146;&#246;           > 40 E9 BC 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BD5CD8EFF0, 16 bytes long.
 Data: <&#248;W&#185;&#146;&#246;           > F8 57 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BD5CD8E910, 16 bytes long.
 Data: <&#216;W&#185;&#146;&#246;           > D8 57 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BD5CD8E8C0, 16 bytes long.
 Data: <P &#185;&#146;&#246;           > 50 04 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BD5CD8F180, 16 bytes long.
 Data: <0 &#185;&#146;&#246;           > 30 04 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BD5CD8F310, 16 bytes long.
 Data: <&#224; &#185;&#146;&#246;           > E0 02 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BD5CD8ED20, 16 bytes long.
 Data: <  &#185;&#146;&#246;           > 10 04 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BD5CD8F4A0, 16 bytes long.
 Data: <p &#185;&#146;&#246;           > 70 04 B9 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BD5CD8EF50, 16 bytes long.
 Data: < &#192;&#183;&#146;&#246;           > 18 C0 B7 92 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra