Task 38699174

Name test_613-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND5593_0
Workunit 31639603
Created 3 Nov 2026, 17:44:42 UTC
Sent 3 Nov 2026, 17:44:45 UTC
Report deadline 8 Nov 2026, 17:44:45 UTC
Received 3 Nov 2026, 19:13:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651952
Run time 32 min 18 sec
CPU time 28 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,753.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.81 MB
Peak swap size 8.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:42:30 (16164): wrapper (7.9.26016): starting
10:42:30 (16164): 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
10:42:33 (16164): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:42:33 (16164): 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\13\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\13\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
11:12:16 (16164): C:/Windows/system32/cmd.exe exited; CPU time 1714.671875
11:12:16 (16164): 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: 34996309 bytes.
Dumping objects ->
{3835208} normal block at 0x000001124398C970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000011241B64E70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000011241B653B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835175} normal block at 0x0000011241B65340, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000011241B652D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835133} normal block at 0x00000112439D90C0, 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) : {3835120} normal block at 0x0000011241B5D890, 8 bytes long.
 Data: <   B    > 00 00 08 42 12 01 00 00 
{3833963} normal block at 0x0000011241B5D160, 8 bytes long.
 Data: <P &#162;C    > 50 7F A2 43 12 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000011241B610F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000011241B56150, 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 0x0000011241B65D20, 16 bytes long.
 Data: < h&#182;A            > 88 68 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000011241B66400, 16 bytes long.
 Data: <`h&#182;A            > 60 68 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000011241B5F240, 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 0x0000011241B66310, 16 bytes long.
 Data: <8h&#182;A            > 38 68 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000011241B664F0, 16 bytes long.
 Data: < h&#182;A            > 10 68 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011241B65AA0, 16 bytes long.
 Data: <&#232;g&#182;A            > E8 67 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011241B65E60, 16 bytes long.
 Data: <&#192;g&#182;A            > C0 67 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011241B65420, 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 0x0000011241B66130, 16 bytes long.
 Data: <x&#247;&#180;A            > 78 F7 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011241B5FAE0, 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 0x0000011241B65C80, 16 bytes long.
 Data: <P&#247;&#180;A            > 50 F7 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011241B66220, 16 bytes long.
 Data: <(&#247;&#180;A            > 28 F7 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011241B660E0, 16 bytes long.
 Data: < &#247;&#180;A            > 00 F7 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000011241B65910, 16 bytes long.
 Data: <&#216;&#246;&#180;A            > D8 F6 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011241B66450, 16 bytes long.
 Data: <&#176;&#246;&#180;A            > B0 F6 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011241B663B0, 16 bytes long.
 Data: < &#246;&#180;A            > 88 F6 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011241B5F120, 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 0x0000011241B65730, 16 bytes long.
 Data: <`&#246;&#180;A            > 60 F6 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011241B4F660, 320 bytes long.
 Data: <0W&#182;A     &#241;&#181;A    > 30 57 B6 41 12 01 00 00 20 F1 B5 41 12 01 00 00 
{277} normal block at 0x0000011241B656E0, 16 bytes long.
 Data: <&#160;g&#182;A            > A0 67 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011241B65F50, 16 bytes long.
 Data: <xg&#182;A            > 78 67 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011241B5F1E0, 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 0x0000011241B66090, 16 bytes long.
 Data: <Pg&#182;A            > 50 67 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000011241B5F6C0, 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 0x0000011241B65BE0, 16 bytes long.
 Data: < f&#182;A            > 98 66 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011241B65E10, 16 bytes long.
 Data: <pf&#182;A            > 70 66 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011241B65690, 16 bytes long.
 Data: <Hf&#182;A            > 48 66 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011241B66040, 16 bytes long.
 Data: < f&#182;A            > 20 66 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011241B65FF0, 16 bytes long.
 Data: <&#248;e&#182;A            > F8 65 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011241B65FA0, 16 bytes long.
 Data: <&#208;e&#182;A            > D0 65 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011241B655A0, 16 bytes long.
 Data: < Q&#182;A            > 80 51 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011241B65180, 40 bytes long.
 Data: <&#160;U&#182;A    &#192;  C    > A0 55 B6 41 12 01 00 00 C0 90 9D 43 12 01 00 00 
{263} normal block at 0x0000011241B65DC0, 16 bytes long.
 Data: <&#176;e&#182;A            > B0 65 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011241B662C0, 16 bytes long.
 Data: < e&#182;A            > 88 65 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011241B5F720, 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 0x0000011241B66360, 16 bytes long.
 Data: <`e&#182;A            > 60 65 B6 41 12 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000011241B66560, 992 bytes long.
 Data: <`c&#182;A     &#247;&#181;A    > 60 63 B6 41 12 01 00 00 20 F7 B5 41 12 01 00 00 
{95} normal block at 0x0000011241B5F0C0, 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 0x0000011241B5D0C0, 16 bytes long.
 Data: <&#160;&#233;&#180;A            > A0 E9 B4 41 12 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000011241B4E9A0, 40 bytes long.
 Data: <&#192;&#208;&#181;A    &#192;&#240;&#181;A    > C0 D0 B5 41 12 01 00 00 C0 F0 B5 41 12 01 00 00 
{72} normal block at 0x0000011241B5D840, 16 bytes long.
 Data: < &#234;&#190;&#185;&#246;           > 80 EA BE B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000011241B5DDE0, 16 bytes long.
 Data: <@&#233;&#190;&#185;&#246;           > 40 E9 BE B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000011241B5D9D0, 16 bytes long.
 Data: <&#248;W&#187;&#185;&#246;           > F8 57 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000011241B5DB10, 16 bytes long.
 Data: <&#216;W&#187;&#185;&#246;           > D8 57 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000011241B5D5C0, 16 bytes long.
 Data: <P &#187;&#185;&#246;           > 50 04 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011241B5CF30, 16 bytes long.
 Data: <0 &#187;&#185;&#246;           > 30 04 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011241B5DB60, 16 bytes long.
 Data: <&#224; &#187;&#185;&#246;           > E0 02 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011241B5D980, 16 bytes long.
 Data: <  &#187;&#185;&#246;           > 10 04 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011241B5D250, 16 bytes long.
 Data: <p &#187;&#185;&#246;           > 70 04 BB B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011241B5DD90, 16 bytes long.
 Data: < &#192;&#185;&#185;&#246;           > 18 C0 B9 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra