Task 38686771

Name test_106-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND9817_1
Workunit 31625207
Created 28 Oct 2026, 4:18:53 UTC
Sent 28 Oct 2026, 4:19:04 UTC
Report deadline 2 Nov 2026, 4:19:04 UTC
Received 28 Oct 2026, 16:01:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 1 hours 48 min 28 sec
CPU time 1 hours 25 min 40 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,172.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.84 MB
Peak swap size 3.70 GB
Peak disk usage 4.44 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:58:35 (6252): wrapper (7.9.26016): starting
08:58:35 (6252): 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
08:58:39 (6252): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:58:39 (6252): 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\14\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\14\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.
15:42:19 (7496): wrapper (7.9.26016): starting
15:42:19 (7496): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\14\tmp gi&#133; esistente.
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
17:00:13 (7496): C:/Windows/system32/cmd.exe exited; CPU time 4466.531250
17:00:13 (7496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 50477655 bytes.
Dumping objects ->
{3849815} normal block at 0x000001DEF758B110, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849804} normal block at 0x000001DEF758BF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849793} normal block at 0x000001DEF758B8F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849782} normal block at 0x000001DEF758BEA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849771} normal block at 0x000001DEF758B810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849740} normal block at 0x000001DEF906B380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849729} normal block at 0x000001DEF75B3C10, 145 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) : {3849726} normal block at 0x000001DEF755D1A0, 8 bytes long.
 Data: <   &#249;&#222;   > 00 00 18 F9 DE 01 00 00 
{3849178} normal block at 0x000001DEF75B2FE0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848638} normal block at 0x000001DEF755DA60, 8 bytes long.
 Data: < &#234;c&#247;&#222;   > 00 EA 63 F7 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DEF7568F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DEF75677A0, 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 0x000001DEF75682A0, 16 bytes long.
 Data: < &#139;V&#247;&#222;           > 88 8B 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DEF7567B70, 16 bytes long.
 Data: <`&#139;V&#247;&#222;           > 60 8B 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DEF7561700, 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 0x000001DEF75684D0, 16 bytes long.
 Data: <8&#139;V&#247;&#222;           > 38 8B 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DEF7567940, 16 bytes long.
 Data: < &#139;V&#247;&#222;           > 10 8B 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DEF7568250, 16 bytes long.
 Data: <&#232;&#138;V&#247;&#222;           > E8 8A 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DEF75680C0, 16 bytes long.
 Data: <&#192;&#138;V&#247;&#222;           > C0 8A 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DEF75630F0, 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 0x000001DEF7567FD0, 16 bytes long.
 Data: <8wV&#247;&#222;           > 38 77 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DEF7561FA0, 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 0x000001DEF7567F80, 16 bytes long.
 Data: < wV&#247;&#222;           > 10 77 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DEF7567E90, 16 bytes long.
 Data: <&#232;vV&#247;&#222;           > E8 76 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DEF7568110, 16 bytes long.
 Data: <&#192;vV&#247;&#222;           > C0 76 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DEF7567E40, 16 bytes long.
 Data: < vV&#247;&#222;           > 98 76 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DEF7567BC0, 16 bytes long.
 Data: <pvV&#247;&#222;           > 70 76 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DEF7567AD0, 16 bytes long.
 Data: <HvV&#247;&#222;           > 48 76 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DEF7561AC0, 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 0x000001DEF7568610, 16 bytes long.
 Data: < vV&#247;&#222;           > 20 76 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DEF7567620, 320 bytes long.
 Data: < &#134;V&#247;&#222;   &#192; V&#247;&#222;   > 10 86 56 F7 DE 01 00 00 C0 1A 56 F7 DE 01 00 00 
{273} normal block at 0x000001DEF75681B0, 16 bytes long.
 Data: <&#160;&#138;V&#247;&#222;           > A0 8A 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DEF7568480, 16 bytes long.
 Data: <x&#138;V&#247;&#222;           > 78 8A 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DEF75619A0, 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 0x000001DEF7567DF0, 16 bytes long.
 Data: <P&#138;V&#247;&#222;           > 50 8A 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DEF7561B20, 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 0x000001DEF7567F30, 16 bytes long.
 Data: < &#137;V&#247;&#222;           > 98 89 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DEF7567DA0, 16 bytes long.
 Data: <p&#137;V&#247;&#222;           > 70 89 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DEF7568070, 16 bytes long.
 Data: <H&#137;V&#247;&#222;           > 48 89 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DEF7568200, 16 bytes long.
 Data: < &#137;V&#247;&#222;           > 20 89 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DEF75685C0, 16 bytes long.
 Data: <&#248; V&#247;&#222;           > F8 88 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DEF7567C60, 16 bytes long.
 Data: <&#208; V&#247;&#222;           > D0 88 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DEF75682F0, 16 bytes long.
 Data: <&#208;1V&#247;&#222;           > D0 31 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DEF75631D0, 40 bytes long.
 Data: <&#240;&#130;V&#247;&#222;    &#179; &#249;&#222;   > F0 82 56 F7 DE 01 00 00 80 B3 06 F9 DE 01 00 00 
{259} normal block at 0x000001DEF7567A30, 16 bytes long.
 Data: <&#176; V&#247;&#222;           > B0 88 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DEF75687F0, 16 bytes long.
 Data: <  V&#247;&#222;           > 88 88 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DEF7561640, 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 0x000001DEF75678A0, 16 bytes long.
 Data: <` V&#247;&#222;           > 60 88 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DEF7568860, 992 bytes long.
 Data: <&#160;xV&#247;&#222;   @ V&#247;&#222;   > A0 78 56 F7 DE 01 00 00 40 16 56 F7 DE 01 00 00 
{91} normal block at 0x000001DEF75620C0, 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 0x000001DEF755D600, 16 bytes long.
 Data: <&#176;2V&#247;&#222;           > B0 32 56 F7 DE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DEF75632B0, 40 bytes long.
 Data: < &#214;U&#247;&#222;   &#192; V&#247;&#222;   > 00 D6 55 F7 DE 01 00 00 C0 20 56 F7 DE 01 00 00 
{68} normal block at 0x000001DEF755D5B0, 16 bytes long.
 Data: < &#234;&#166;&#178;&#247;           > 80 EA A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DEF755CF20, 16 bytes long.
 Data: <@&#233;&#166;&#178;&#247;           > 40 E9 A6 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DEF755DB00, 16 bytes long.
 Data: <&#248;W&#163;&#178;&#247;           > F8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DEF755D150, 16 bytes long.
 Data: <&#216;W&#163;&#178;&#247;           > D8 57 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DEF755CD90, 16 bytes long.
 Data: <P &#163;&#178;&#247;           > 50 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DEF755D970, 16 bytes long.
 Data: <0 &#163;&#178;&#247;           > 30 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DEF755CED0, 16 bytes long.
 Data: <&#224; &#163;&#178;&#247;           > E0 02 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DEF755D0B0, 16 bytes long.
 Data: <  &#163;&#178;&#247;           > 10 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DEF755D010, 16 bytes long.
 Data: <p &#163;&#178;&#247;           > 70 04 A3 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DEF755D470, 16 bytes long.
 Data: < &#192;&#161;&#178;&#247;           > 18 C0 A1 B2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra