Task 38667731

Name test_42-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND2290_0
Workunit 31610329
Created 25 Oct 2026, 9:12:11 UTC
Sent 25 Oct 2026, 9:12:19 UTC
Report deadline 30 Oct 2026, 9:12:19 UTC
Received 25 Oct 2026, 11:40:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652765
Run time 1 hours 9 min 37 sec
CPU time 1 hours 7 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.58 MB
Peak swap size 12.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:33:14 (14328): wrapper (7.9.26016): starting
11:33:14 (14328): 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
11:33:17 (14328): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:33:17 (14328): 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
12:39:55 (14328): C:/Windows/system32/cmd.exe exited; CPU time 4031.031250
12:39:55 (14328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 47500849 bytes.
Dumping objects ->
{3835186} normal block at 0x00000149D5B84640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x00000149D5B84CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x00000149D5B84B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x00000149D5B84AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000149D5B84BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x00000149D7908670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x00000149D5B80120, 8 bytes long.
 Data: <   &#214;I   > 00 00 01 D6 49 01 00 00 
{3833951} normal block at 0x00000149D5B7FB80, 8 bytes long.
 Data: <@4&#150;&#215;I   > 40 34 96 D7 49 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000149D5B80FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000149D5B769D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000149D5B860A0, 16 bytes long.
 Data: <&#184;T&#184;&#213;I           > B8 54 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000149D5B85B00, 16 bytes long.
 Data: < T&#184;&#213;I           > 90 54 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000149D5B7EC90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000149D5B85AB0, 16 bytes long.
 Data: <hT&#184;&#213;I           > 68 54 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000149D5B85C90, 16 bytes long.
 Data: <@T&#184;&#213;I           > 40 54 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000149D5B862D0, 16 bytes long.
 Data: < T&#184;&#213;I           > 18 54 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000149D5B85D30, 16 bytes long.
 Data: <&#240;S&#184;&#213;I           > F0 53 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000149D5B84870, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000149D5B863C0, 16 bytes long.
 Data: <X&#238;&#182;&#213;I           > 58 EE B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000149D5B7E2D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000149D5B85F10, 16 bytes long.
 Data: <0&#238;&#182;&#213;I           > 30 EE B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000149D5B864B0, 16 bytes long.
 Data: < &#238;&#182;&#213;I           > 08 EE B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000149D5B86500, 16 bytes long.
 Data: <&#224;&#237;&#182;&#213;I           > E0 ED B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000149D5B85A60, 16 bytes long.
 Data: <&#184;&#237;&#182;&#213;I           > B8 ED B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000149D5B85E70, 16 bytes long.
 Data: < &#237;&#182;&#213;I           > 90 ED B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000149D5B85E20, 16 bytes long.
 Data: <h&#237;&#182;&#213;I           > 68 ED B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000149D5B7E9F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000149D5B859C0, 16 bytes long.
 Data: <@&#237;&#182;&#213;I           > 40 ED B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000149D5B6ED40, 320 bytes long.
 Data: <&#192;Y&#184;&#213;I   &#240;&#233;&#183;&#213;I   > C0 59 B8 D5 49 01 00 00 F0 E9 B7 D5 49 01 00 00 
{271} normal block at 0x00000149D5B85D80, 16 bytes long.
 Data: <&#208;S&#184;&#213;I           > D0 53 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000149D5B857E0, 16 bytes long.
 Data: <&#168;S&#184;&#213;I           > A8 53 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000149D5B7ED50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000149D5B86460, 16 bytes long.
 Data: < S&#184;&#213;I           > 80 53 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000149D5B7E330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000149D5B85EC0, 16 bytes long.
 Data: <&#200;R&#184;&#213;I           > C8 52 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000149D5B86000, 16 bytes long.
 Data: <&#160;R&#184;&#213;I           > A0 52 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000149D5B85CE0, 16 bytes long.
 Data: <xR&#184;&#213;I           > 78 52 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000149D5B7F680, 16 bytes long.
 Data: <PR&#184;&#213;I           > 50 52 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000149D5B7F400, 16 bytes long.
 Data: <(R&#184;&#213;I           > 28 52 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000149D5B7F3B0, 16 bytes long.
 Data: < R&#184;&#213;I           > 00 52 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000149D5B7FEF0, 16 bytes long.
 Data: <&#176;F&#184;&#213;I           > B0 46 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000149D5B846B0, 40 bytes long.
 Data: <&#240;&#254;&#183;&#213;I   p&#134; &#215;I   > F0 FE B7 D5 49 01 00 00 70 86 90 D7 49 01 00 00 
{257} normal block at 0x00000149D5B7FE50, 16 bytes long.
 Data: <&#224;Q&#184;&#213;I           > E0 51 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000149D5B7F2C0, 16 bytes long.
 Data: <&#184;Q&#184;&#213;I           > B8 51 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000149D5B7EBD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000149D5B7FE00, 16 bytes long.
 Data: < Q&#184;&#213;I           > 90 51 B8 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000149D5B85190, 992 bytes long.
 Data: < &#254;&#183;&#213;I   &#208;&#235;&#183;&#213;I   > 00 FE B7 D5 49 01 00 00 D0 EB B7 D5 49 01 00 00 
{89} normal block at 0x00000149D5B7EAB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000149D5B7F9F0, 16 bytes long.
 Data: <&#160;&#192;&#182;&#213;I           > A0 C0 B6 D5 49 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000149D5B6C0A0, 40 bytes long.
 Data: <&#240;&#249;&#183;&#213;I   &#176;&#234;&#183;&#213;I   > F0 F9 B7 D5 49 01 00 00 B0 EA B7 D5 49 01 00 00 
{66} normal block at 0x00000149D5B7F7C0, 16 bytes long.
 Data: < &#234;Q&#195;&#247;           > 80 EA 51 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000149D5B7F770, 16 bytes long.
 Data: <@&#233;Q&#195;&#247;           > 40 E9 51 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000149D5B7FBD0, 16 bytes long.
 Data: <&#248;WN&#195;&#247;           > F8 57 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000149D5B7F450, 16 bytes long.
 Data: <&#216;WN&#195;&#247;           > D8 57 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000149D5B7FAE0, 16 bytes long.
 Data: <P N&#195;&#247;           > 50 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000149D5B7F9A0, 16 bytes long.
 Data: <0 N&#195;&#247;           > 30 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000149D5B7F4F0, 16 bytes long.
 Data: <&#224; N&#195;&#247;           > E0 02 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000149D5B7F950, 16 bytes long.
 Data: <  N&#195;&#247;           > 10 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000149D5B7F590, 16 bytes long.
 Data: <p N&#195;&#247;           > 70 04 4E C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000149D5B7FA90, 16 bytes long.
 Data: < &#192;L&#195;&#247;           > 18 C0 4C C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra