Task 38660746

Name test_1046-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND0878_0
Workunit 31604220
Created 24 Oct 2026, 14:40:35 UTC
Sent 24 Oct 2026, 14:49:41 UTC
Report deadline 29 Oct 2026, 14:49:41 UTC
Received 25 Oct 2026, 16:28:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539539
Run time 1 hours 4 min 20 sec
CPU time 1 hours 2 min 21 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,056.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.54 MB
Peak swap size 5.22 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:24:25 (3908): wrapper (7.9.26016): starting
16:24:25 (3908): 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
16:24:26 (3908): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:24:26 (3908): 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
17:27:59 (3908): C:/Windows/system32/cmd.exe exited; CPU time 3741.171875
17:27:59 (3908): 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: 58813726 bytes.
Dumping objects ->
{3835272} normal block at 0x000001C40B2B3470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001C40B2B32B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x000001C40B2B3080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x000001C40B2B3390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001C40B2B3010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x000001C40CEACF10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001C40CE04940, 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) : {3835183} normal block at 0x000001C40B2A9460, 8 bytes long.
 Data: <  ( &#196;   > 00 00 28 0B C4 01 00 00 
{3834555} normal block at 0x000001C40CE053E0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001C40B2A92D0, 8 bytes long.
 Data: <pi0 &#196;   > 70 69 30 0B C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C40B2B20B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C40B295F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001C40B2B3E00, 16 bytes long.
 Data: <&#184;I+ &#196;           > B8 49 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C40B2B38B0, 16 bytes long.
 Data: < I+ &#196;           > 90 49 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C40B2AFB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001C40B2B37C0, 16 bytes long.
 Data: <hI+ &#196;           > 68 49 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C40B2B43A0, 16 bytes long.
 Data: <@I+ &#196;           > 40 49 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C40B2B4300, 16 bytes long.
 Data: < I+ &#196;           > 18 49 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C40B2B3D60, 16 bytes long.
 Data: <&#240;H+ &#196;           > F0 48 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C40B2B3400, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001C40B2B4210, 16 bytes long.
 Data: < ^) &#196;           > 98 5E 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C40B2AF270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001C40B2B4170, 16 bytes long.
 Data: <p^) &#196;           > 70 5E 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C40B2B3CC0, 16 bytes long.
 Data: <H^) &#196;           > 48 5E 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C40B2B40D0, 16 bytes long.
 Data: < ^) &#196;           > 20 5E 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C40B2B3720, 16 bytes long.
 Data: <&#248;]) &#196;           > F8 5D 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C40B2B45D0, 16 bytes long.
 Data: <&#208;]) &#196;           > D0 5D 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C40B2B4120, 16 bytes long.
 Data: <&#168;]) &#196;           > A8 5D 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C40B2AEE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001C40B2B4080, 16 bytes long.
 Data: < ]) &#196;           > 80 5D 29 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C40B295D80, 320 bytes long.
 Data: < @+ &#196;   P&#238;* &#196;   > 80 40 2B 0B C4 01 00 00 50 EE 2A 0B C4 01 00 00 
{268} normal block at 0x000001C40B2B3C70, 16 bytes long.
 Data: <&#208;H+ &#196;           > D0 48 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C40B2B4030, 16 bytes long.
 Data: <&#168;H+ &#196;           > A8 48 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C40B2AF3F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001C40B2B3E50, 16 bytes long.
 Data: < H+ &#196;           > 80 48 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C40B2AF450, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001C40B2B3BD0, 16 bytes long.
 Data: <&#200;G+ &#196;           > C8 47 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C40B2B4580, 16 bytes long.
 Data: <&#160;G+ &#196;           > A0 47 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C40B2B3860, 16 bytes long.
 Data: <xG+ &#196;           > 78 47 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C40B2B3B80, 16 bytes long.
 Data: <PG+ &#196;           > 50 47 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C40B2B4490, 16 bytes long.
 Data: <(G+ &#196;           > 28 47 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C40B2B3DB0, 16 bytes long.
 Data: < G+ &#196;           > 00 47 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C40B2B3AE0, 16 bytes long.
 Data: <@2+ &#196;           > 40 32 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C40B2B3240, 40 bytes long.
 Data: <&#224;:+ &#196;    &#207;&#234; &#196;   > E0 3A 2B 0B C4 01 00 00 10 CF EA 0C C4 01 00 00 
{254} normal block at 0x000001C40B2B3F90, 16 bytes long.
 Data: <&#224;F+ &#196;           > E0 46 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C40B2B3770, 16 bytes long.
 Data: <&#184;F+ &#196;           > B8 46 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001C40B2AEDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001C40B2B3FE0, 16 bytes long.
 Data: < F+ &#196;           > 90 46 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001C40B2B4690, 992 bytes long.
 Data: <&#224;?+ &#196;   &#240;&#237;* &#196;   > E0 3F 2B 0B C4 01 00 00 F0 ED 2A 0B C4 01 00 00 
{86} normal block at 0x000001C40B2AF9F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001C40B2A90A0, 16 bytes long.
 Data: <P5+ &#196;           > 50 35 2B 0B C4 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001C40B2B3550, 40 bytes long.
 Data: <&#160; * &#196;   &#240;&#249;* &#196;   > A0 90 2A 0B C4 01 00 00 F0 F9 2A 0B C4 01 00 00 
{63} normal block at 0x000001C40B2A95A0, 16 bytes long.
 Data: < &#234;%&#227;&#247;           > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C40B2A9000, 16 bytes long.
 Data: <@&#233;%&#227;&#247;           > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C40B2A8D80, 16 bytes long.
 Data: <&#248;W"&#227;&#247;           > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C40B2A8F60, 16 bytes long.
 Data: <&#216;W"&#227;&#247;           > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C40B2A9370, 16 bytes long.
 Data: <P "&#227;&#247;           > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C40B2A99B0, 16 bytes long.
 Data: <0 "&#227;&#247;           > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C40B2A90F0, 16 bytes long.
 Data: <&#224; "&#227;&#247;           > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001C40B2A8FB0, 16 bytes long.
 Data: <  "&#227;&#247;           > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001C40B2A9140, 16 bytes long.
 Data: <p "&#227;&#247;           > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001C40B2A95F0, 16 bytes long.
 Data: < &#192; &#227;&#247;           > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra