Task 38682964

Name test_8-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND2091_0
Workunit 31624555
Created 27 Oct 2026, 9:52:04 UTC
Sent 27 Oct 2026, 9:52:08 UTC
Report deadline 1 Nov 2026, 9:52:08 UTC
Received 27 Oct 2026, 10:23:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597137
Run time 29 min 48 sec
CPU time 27 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.95 MB
Peak swap size 8.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:53:43 (29916): wrapper (7.9.26016): starting
04:53:43 (29916): 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
04:53:45 (29916): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:53:45 (29916): 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\20\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\20\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
05:22:24 (29916): C:/Windows/system32/cmd.exe exited; CPU time 1635.812500
05:22:24 (29916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 30883575 bytes.
Dumping objects ->
{3835239} normal block at 0x0000025FD0B01950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000025FD0B01790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x0000025FD0B01870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835206} normal block at 0x0000025FD0B01720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000025FD0B01E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835164} normal block at 0x0000025FD286AE80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x0000025FD0AEF090, 255 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) : {3835150} normal block at 0x0000025FD0AFCF50, 8 bytes long.
 Data: <  Y&#210;_   > 00 00 59 D2 5F 02 00 00 
{3834551} normal block at 0x0000025FD0AEF810, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000025FD0AFD2C0, 8 bytes long.
 Data: <@0 &#210;_   > 40 30 98 D2 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000025FD0AEF310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FD0AEA1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000025FD0B02970, 16 bytes long.
 Data: < 6&#176;&#208;_           > 18 36 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FD0B02510, 16 bytes long.
 Data: <&#240;5&#176;&#208;_           > F0 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FD0AFE100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000025FD0B02420, 16 bytes long.
 Data: <&#200;5&#176;&#208;_           > C8 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FD0B03050, 16 bytes long.
 Data: <&#160;5&#176;&#208;_           > A0 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FD0B02B50, 16 bytes long.
 Data: <x5&#176;&#208;_           > 78 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FD0B02D80, 16 bytes long.
 Data: <P5&#176;&#208;_           > 50 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025FD0B01C60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000025FD0B02650, 16 bytes long.
 Data: <&#248;&#215;&#174;&#208;_           > F8 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FD0AFE280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000025FD0B02880, 16 bytes long.
 Data: <&#208;&#215;&#174;&#208;_           > D0 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FD0B028D0, 16 bytes long.
 Data: <&#168;&#215;&#174;&#208;_           > A8 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FD0B02920, 16 bytes long.
 Data: < &#215;&#174;&#208;_           > 80 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FD0B03140, 16 bytes long.
 Data: <X&#215;&#174;&#208;_           > 58 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FD0B02BA0, 16 bytes long.
 Data: <0&#215;&#174;&#208;_           > 30 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FD0B02740, 16 bytes long.
 Data: < &#215;&#174;&#208;_           > 08 D7 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025FD0AFD9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000025FD0B030F0, 16 bytes long.
 Data: <&#224;&#214;&#174;&#208;_           > E0 D6 AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FD0AED6E0, 320 bytes long.
 Data: <&#240;0&#176;&#208;_   &#224;&#217;&#175;&#208;_   > F0 30 B0 D0 5F 02 00 00 E0 D9 AF D0 5F 02 00 00 
{269} normal block at 0x0000025FD0B02EC0, 16 bytes long.
 Data: <05&#176;&#208;_           > 30 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FD0B025B0, 16 bytes long.
 Data: < 5&#176;&#208;_           > 08 35 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025FD0AFD8C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000025FD0B02D30, 16 bytes long.
 Data: <&#224;4&#176;&#208;_           > E0 34 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FD0AFE040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000025FD0B02CE0, 16 bytes long.
 Data: <(4&#176;&#208;_           > 28 34 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FD0B02E70, 16 bytes long.
 Data: < 4&#176;&#208;_           > 00 34 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FD0B02DD0, 16 bytes long.
 Data: <&#216;3&#176;&#208;_           > D8 33 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FD0B02E20, 16 bytes long.
 Data: <&#176;3&#176;&#208;_           > B0 33 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FD0B03230, 16 bytes long.
 Data: < 3&#176;&#208;_           > 88 33 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FD0B02C40, 16 bytes long.
 Data: <`3&#176;&#208;_           > 60 33 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FD0B02C90, 16 bytes long.
 Data: <&#240; &#176;&#208;_           > F0 1B B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FD0B01BF0, 40 bytes long.
 Data: < ,&#176;&#208;_    &#174;&#134;&#210;_   > 90 2C B0 D0 5F 02 00 00 80 AE 86 D2 5F 02 00 00 
{255} normal block at 0x0000025FD0B023D0, 16 bytes long.
 Data: <@3&#176;&#208;_           > 40 33 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025FD0B031E0, 16 bytes long.
 Data: < 3&#176;&#208;_           > 18 33 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025FD0AFE0A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000025FD0B026F0, 16 bytes long.
 Data: <&#240;2&#176;&#208;_           > F0 32 B0 D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000025FD0B032F0, 992 bytes long.
 Data: <&#240;&&#176;&#208;_   &#160;&#224;&#175;&#208;_   > F0 26 B0 D0 5F 02 00 00 A0 E0 AF D0 5F 02 00 00 
{87} normal block at 0x0000025FD0AFE220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000025FD0AFC3C0, 16 bytes long.
 Data: <&#160;&#174;&#174;&#208;_           > A0 AE AE D0 5F 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000025FD0AEAEA0, 40 bytes long.
 Data: <&#192;&#195;&#175;&#208;_    &#226;&#175;&#208;_   > C0 C3 AF D0 5F 02 00 00 20 E2 AF D0 5F 02 00 00 
{64} normal block at 0x0000025FD0AFCF00, 16 bytes long.
 Data: < &#234; &#138;&#247;           > 80 EA 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FD0AFCB90, 16 bytes long.
 Data: <@&#233; &#138;&#247;           > 40 E9 81 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FD0AFD220, 16 bytes long.
 Data: <&#248;W~&#138;&#247;           > F8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FD0AFCC80, 16 bytes long.
 Data: <&#216;W~&#138;&#247;           > D8 57 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FD0AFCEB0, 16 bytes long.
 Data: <P ~&#138;&#247;           > 50 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FD0AFCB40, 16 bytes long.
 Data: <0 ~&#138;&#247;           > 30 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FD0AFCE60, 16 bytes long.
 Data: <&#224; ~&#138;&#247;           > E0 02 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025FD0AFCAF0, 16 bytes long.
 Data: <  ~&#138;&#247;           > 10 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025FD0AFCDC0, 16 bytes long.
 Data: <p ~&#138;&#247;           > 70 04 7E 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025FD0AFCC30, 16 bytes long.
 Data: < &#192;|&#138;&#247;           > 18 C0 7C 8A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra