Task 38676569

Name test_856-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND1298_0
Workunit 31618473
Created 26 Oct 2026, 11:42:41 UTC
Sent 26 Oct 2026, 11:42:50 UTC
Report deadline 31 Oct 2026, 11:42:50 UTC
Received 26 Oct 2026, 12:14:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652094
Run time 15 min 16 sec
CPU time 14 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 766.71 MB
Peak swap size 13.02 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
12:59:27 (54732): wrapper (7.9.26016): starting
12:59:27 (54732): 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
12:59:28 (54732): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:59:28 (54732): 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: Exiting with failure status due to previous errors
13:14:07 (54732): C:/Windows/system32/cmd.exe exited; CPU time 864.375000
13:14:07 (54732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 22023212 bytes.
Dumping objects ->
{3835546} normal block at 0x000002265EBA4A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x000002265EBA49E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000002265EBA46D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835513} normal block at 0x000002265EBA4660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002265EBA4970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835471} normal block at 0x000002266092A3C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x000002266093BD40, 85 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) : {3835457} normal block at 0x000002265EB9F3F0, 8 bytes long.
 Data: <  	_&   > 00 00 09 5F 26 02 00 00 
{3834685} normal block at 0x000002266093CA60, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002265EB9F3A0, 8 bytes long.
 Data: <&#240;0 `&   > F0 30 98 60 26 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002265EBA1280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002265EB96850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002265EBA5C40, 16 bytes long.
 Data: < g&#186;^&           > 08 67 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002265EBA5970, 16 bytes long.
 Data: <&#224;f&#186;^&           > E0 66 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002265EB9FAF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002265EBA5EC0, 16 bytes long.
 Data: <&#184;f&#186;^&           > B8 66 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002265EBA5F60, 16 bytes long.
 Data: < f&#186;^&           > 90 66 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002265EBA5790, 16 bytes long.
 Data: <hf&#186;^&           > 68 66 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002265EBA6320, 16 bytes long.
 Data: <@f&#186;^&           > 40 66 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002265EBA4C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002265EBA5E70, 16 bytes long.
 Data: <&#232;&#229;&#185;^&           > E8 E5 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002265EBA00F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002265EBA54C0, 16 bytes long.
 Data: <&#192;&#229;&#185;^&           > C0 E5 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002265EBA6370, 16 bytes long.
 Data: < &#229;&#185;^&           > 98 E5 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002265EBA5A60, 16 bytes long.
 Data: <p&#229;&#185;^&           > 70 E5 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002265EBA5B00, 16 bytes long.
 Data: <H&#229;&#185;^&           > 48 E5 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002265EBA6050, 16 bytes long.
 Data: < &#229;&#185;^&           > 20 E5 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002265EBA61E0, 16 bytes long.
 Data: <&#248;&#228;&#185;^&           > F8 E4 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002265EB9FF10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002265EBA62D0, 16 bytes long.
 Data: <&#208;&#228;&#185;^&           > D0 E4 B9 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002265EB9E4D0, 320 bytes long.
 Data: <&#208;b&#186;^&    &#255;&#185;^&   > D0 62 BA 5E 26 02 00 00 10 FF B9 5E 26 02 00 00 
{276} normal block at 0x000002265EBA58D0, 16 bytes long.
 Data: < f&#186;^&           > 20 66 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002265EBA57E0, 16 bytes long.
 Data: <&#248;e&#186;^&           > F8 65 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002265EB9F9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002265EBA60F0, 16 bytes long.
 Data: <&#208;e&#186;^&           > D0 65 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002265EB9F970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002265EBA5880, 16 bytes long.
 Data: < e&#186;^&           > 18 65 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002265EBA5BA0, 16 bytes long.
 Data: <&#240;d&#186;^&           > F0 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002265EBA5470, 16 bytes long.
 Data: <&#200;d&#186;^&           > C8 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002265EBA5E20, 16 bytes long.
 Data: <&#160;d&#186;^&           > A0 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002265EBA6280, 16 bytes long.
 Data: <xd&#186;^&           > 78 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002265EBA5C90, 16 bytes long.
 Data: <Pd&#186;^&           > 50 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002265EBA5420, 16 bytes long.
 Data: < H&#186;^&           > 20 48 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002265EBA4820, 40 bytes long.
 Data: < T&#186;^&   &#192;&#163;&#146;`&   > 20 54 BA 5E 26 02 00 00 C0 A3 92 60 26 02 00 00 
{262} normal block at 0x000002265EBA5BF0, 16 bytes long.
 Data: <0d&#186;^&           > 30 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002265EBA6190, 16 bytes long.
 Data: < d&#186;^&           > 08 64 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002265EB9FA30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002265EBA6000, 16 bytes long.
 Data: <&#224;c&#186;^&           > E0 63 BA 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002265EBA63E0, 992 bytes long.
 Data: < `&#186;^&   0&#250;&#185;^&   > 00 60 BA 5E 26 02 00 00 30 FA B9 5E 26 02 00 00 
{94} normal block at 0x000002265EBA0330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002265EB9ED60, 16 bytes long.
 Data: < &#238;&#184;^&           > 20 EE B8 5E 26 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002265EB8EE20, 40 bytes long.
 Data: <`&#237;&#185;^&   0 &#186;^&   > 60 ED B9 5E 26 02 00 00 30 03 BA 5E 26 02 00 00 
{71} normal block at 0x000002265EB9F620, 16 bytes long.
 Data: < &#234;t &#246;           > 80 EA 74 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002265EB9E9F0, 16 bytes long.
 Data: <@&#233;t &#246;           > 40 E9 74 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002265EB9EE50, 16 bytes long.
 Data: <&#248;Wq &#246;           > F8 57 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002265EB9F350, 16 bytes long.
 Data: <&#216;Wq &#246;           > D8 57 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002265EB9E720, 16 bytes long.
 Data: <P q &#246;           > 50 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002265EB9ED10, 16 bytes long.
 Data: <0 q &#246;           > 30 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002265EB9F1C0, 16 bytes long.
 Data: <&#224; q &#246;           > E0 02 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002265EB9EEA0, 16 bytes long.
 Data: <  q &#246;           > 10 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002265EB9EEF0, 16 bytes long.
 Data: <p q &#246;           > 70 04 71 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002265EB9EC70, 16 bytes long.
 Data: < &#192;o &#246;           > 18 C0 6F 10 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra