Task 38691175

Name test_436-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2298_0
Workunit 31632223
Created 29 Oct 2026, 11:54:48 UTC
Sent 29 Oct 2026, 11:54:49 UTC
Report deadline 3 Nov 2026, 11:54:49 UTC
Received 3 Nov 2026, 0:47:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605888
Run time 1 hours 13 min 53 sec
CPU time 1 hours 12 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,503.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.02 MB
Peak swap size 9.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:33:40 (44144): wrapper (7.9.26016): starting
00:33:40 (44144): 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
00:33:41 (44144): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:33:41 (44144): 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
01:46:52 (44144): C:/Windows/system32/cmd.exe exited; CPU time 4346.625000
01:46:52 (44144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 111644659 bytes.
Dumping objects ->
{3835272} normal block at 0x00000206A1870ED0, 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 0x00000206A1870840, 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 0x00000206A1870C30, 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 0x00000206A1871250, 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 0x00000206A1870D10, 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 0x00000206A191BAC0, 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 0x00000206A197E1C0, 102 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 0x000002069FC662A0, 8 bytes long.
 Data: <  &#190;&#159;    > 00 00 BE 9F 06 02 00 00 
{3834560} normal block at 0x00000206A197D560, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002069FC66BB0, 8 bytes long.
 Data: <&#192;G&#163;     > C0 47 A3 A1 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002069FC71610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002069FC5A6D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002069FC72A10, 16 bytes long.
 Data: < =&#199;&#159;            > 88 3D C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002069FC735A0, 16 bytes long.
 Data: <`=&#199;&#159;            > 60 3D C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002069FC6BBE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002069FC73320, 16 bytes long.
 Data: <8=&#199;&#159;            > 38 3D C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002069FC734B0, 16 bytes long.
 Data: < =&#199;&#159;            > 10 3D C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002069FC732D0, 16 bytes long.
 Data: <&#232;<&#199;&#159;            > E8 3C C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002069FC73050, 16 bytes long.
 Data: <&#192;<&#199;&#159;            > C0 3C C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002069FC6D4F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002069FC72CE0, 16 bytes long.
 Data: <&#216;_&#197;&#159;            > D8 5F C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002069FC6C120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002069FC72740, 16 bytes long.
 Data: <&#176;_&#197;&#159;            > B0 5F C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002069FC72EC0, 16 bytes long.
 Data: < _&#197;&#159;            > 88 5F C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002069FC72FB0, 16 bytes long.
 Data: <`_&#197;&#159;            > 60 5F C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002069FC729C0, 16 bytes long.
 Data: <8_&#197;&#159;            > 38 5F C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002069FC72DD0, 16 bytes long.
 Data: < _&#197;&#159;            > 10 5F C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002069FC73460, 16 bytes long.
 Data: <&#232;^&#197;&#159;            > E8 5E C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002069FC6BC40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002069FC72A60, 16 bytes long.
 Data: <&#192;^&#197;&#159;            > C0 5E C5 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002069FC55EC0, 320 bytes long.
 Data: <`*&#199;&#159;    @&#188;&#198;&#159;    > 60 2A C7 9F 06 02 00 00 40 BC C6 9F 06 02 00 00 
{273} normal block at 0x000002069FC731E0, 16 bytes long.
 Data: <&#160;<&#199;&#159;            > A0 3C C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002069FC72C40, 16 bytes long.
 Data: <x<&#199;&#159;            > 78 3C C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002069FC6B3A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002069FC73550, 16 bytes long.
 Data: <P<&#199;&#159;            > 50 3C C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002069FC6B400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002069FC73140, 16 bytes long.
 Data: < ;&#199;&#159;            > 98 3B C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002069FC72D80, 16 bytes long.
 Data: <p;&#199;&#159;            > 70 3B C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002069FC726A0, 16 bytes long.
 Data: <H;&#199;&#159;            > 48 3B C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002069FC73500, 16 bytes long.
 Data: < ;&#199;&#159;            > 20 3B C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002069FC73410, 16 bytes long.
 Data: <&#248;:&#199;&#159;            > F8 3A C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002069FC72BA0, 16 bytes long.
 Data: <&#208;:&#199;&#159;            > D0 3A C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002069FC73280, 16 bytes long.
 Data: <&#208;&#213;&#198;&#159;            > D0 D5 C6 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002069FC6D5D0, 40 bytes long.
 Data: < 2&#199;&#159;    &#192;&#186;&#145;     > 80 32 C7 9F 06 02 00 00 C0 BA 91 A1 06 02 00 00 
{259} normal block at 0x000002069FC72F60, 16 bytes long.
 Data: <&#176;:&#199;&#159;            > B0 3A C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002069FC73000, 16 bytes long.
 Data: < :&#199;&#159;            > 88 3A C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002069FC6BB80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002069FC72AB0, 16 bytes long.
 Data: <`:&#199;&#159;            > 60 3A C7 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002069FC73A60, 992 bytes long.
 Data: <&#176;*&#199;&#159;     &#187;&#198;&#159;    > B0 2A C7 9F 06 02 00 00 80 BB C6 9F 06 02 00 00 
{91} normal block at 0x000002069FC6BDC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002069FC65D50, 16 bytes long.
 Data: < &#212;&#198;&#159;            > 80 D4 C6 9F 06 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002069FC6D480, 40 bytes long.
 Data: <P]&#198;&#159;    &#192; &#198;&#159;    > 50 5D C6 9F 06 02 00 00 C0 BD C6 9F 06 02 00 00 
{68} normal block at 0x000002069FC66B10, 16 bytes long.
 Data: < &#234;q&#251;&#247;           > 80 EA 71 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002069FC65DF0, 16 bytes long.
 Data: <@&#233;q&#251;&#247;           > 40 E9 71 FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002069FC66A70, 16 bytes long.
 Data: <&#248;Wn&#251;&#247;           > F8 57 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002069FC66A20, 16 bytes long.
 Data: <&#216;Wn&#251;&#247;           > D8 57 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002069FC66980, 16 bytes long.
 Data: <P n&#251;&#247;           > 50 04 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002069FC66840, 16 bytes long.
 Data: <0 n&#251;&#247;           > 30 04 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002069FC667A0, 16 bytes long.
 Data: <&#224; n&#251;&#247;           > E0 02 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002069FC664D0, 16 bytes long.
 Data: <  n&#251;&#247;           > 10 04 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002069FC66C00, 16 bytes long.
 Data: <p n&#251;&#247;           > 70 04 6E FB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002069FC66700, 16 bytes long.
 Data: < &#192;l&#251;&#247;           > 18 C0 6C FB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra