Task 38666502

Name test_36-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND7385_0
Workunit 31609392
Created 25 Oct 2026, 3:31:35 UTC
Sent 25 Oct 2026, 3:43:37 UTC
Report deadline 30 Oct 2026, 3:43:37 UTC
Received 25 Oct 2026, 8:28:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583658
Run time 59 min 23 sec
CPU time 54 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,419.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.63 MB
Peak swap size 3.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:32:20 (57800): wrapper (7.9.26016): starting
02:32:20 (57800): 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
02:32:22 (57800): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:32:22 (57800): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835226} normal block at 0x0000016BA7276C20, 8 bytes long.
 Data: <    k   > 00 00 CC A8 6B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000016BA8CBC770, 1080 bytes long.
 Data: <`       ,       > 60 85 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000016BA72811B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:56:34 (62220): wrapper (7.9.26016): starting
03:56:34 (62220): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\1\tmp existe d&#130;j&#133;.
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
04:28:22 (62220): C:/Windows/system32/cmd.exe exited; CPU time 1890.593750
04:28:22 (62220): 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: 42903054 bytes.
Dumping objects ->
{3849998} normal block at 0x000001E403EC1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849987} normal block at 0x000001E403EC0990, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849976} normal block at 0x000001E403EC1560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849965} normal block at 0x000001E403EC0ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849954} normal block at 0x000001E403EC0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849923} normal block at 0x000001E403F6C8B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849912} normal block at 0x000001E403FCD6A0, 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) : {3849909} normal block at 0x000001E4024769A0, 8 bytes long.
 Data: <  D &#228;   > 00 00 44 02 E4 01 00 00 
{3849257} normal block at 0x000001E403FCDD80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848634} normal block at 0x000001E4024771C0, 8 bytes long.
 Data: <&#208;   &#228;   > D0 7F 00 04 E4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E4024811B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E4024820F0, 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 0x000001E402482E20, 16 bytes long.
 Data: <&#216;8H &#228;           > D8 38 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E402482DD0, 16 bytes long.
 Data: <&#176;8H &#228;           > B0 38 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E40247CD00, 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 0x000001E402482AB0, 16 bytes long.
 Data: < 8H &#228;           > 88 38 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E402482330, 16 bytes long.
 Data: <`8H &#228;           > 60 38 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E402482D80, 16 bytes long.
 Data: <88H &#228;           > 38 38 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E402482BF0, 16 bytes long.
 Data: < 8H &#228;           > 10 38 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E40247B810, 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 0x000001E402482A10, 16 bytes long.
 Data: <  H &#228;           > 88 20 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E40247D2A0, 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 0x000001E4024829C0, 16 bytes long.
 Data: <` H &#228;           > 60 20 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E4024822E0, 16 bytes long.
 Data: <8 H &#228;           > 38 20 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E402482560, 16 bytes long.
 Data: <  H &#228;           > 10 20 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E402482290, 16 bytes long.
 Data: <&#232; H &#228;           > E8 1F 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E402482510, 16 bytes long.
 Data: <&#192; H &#228;           > C0 1F 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E402482470, 16 bytes long.
 Data: <  H &#228;           > 98 1F 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E40247D0C0, 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 0x000001E402482BA0, 16 bytes long.
 Data: <p H &#228;           > 70 1F 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E402481F70, 320 bytes long.
 Data: <&#160;+H &#228;   &#192;&#208;G &#228;   > A0 2B 48 02 E4 01 00 00 C0 D0 47 02 E4 01 00 00 
{271} normal block at 0x000001E4024823D0, 16 bytes long.
 Data: <&#240;7H &#228;           > F0 37 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E402482970, 16 bytes long.
 Data: <&#200;7H &#228;           > C8 37 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E40247CEE0, 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 0x000001E402482F60, 16 bytes long.
 Data: <&#160;7H &#228;           > A0 37 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E40247D780, 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 0x000001E402482920, 16 bytes long.
 Data: <&#232;6H &#228;           > E8 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E402482380, 16 bytes long.
 Data: <&#192;6H &#228;           > C0 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E4024826A0, 16 bytes long.
 Data: < 6H &#228;           > 98 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E402482240, 16 bytes long.
 Data: <p6H &#228;           > 70 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E402482F10, 16 bytes long.
 Data: <H6H &#228;           > 48 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E4024825B0, 16 bytes long.
 Data: < 6H &#228;           > 20 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E402482B00, 16 bytes long.
 Data: <P&#182;G &#228;           > 50 B6 47 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E40247B650, 40 bytes long.
 Data: < +H &#228;   &#176;&#200;&#246; &#228;   > 00 2B 48 02 E4 01 00 00 B0 C8 F6 03 E4 01 00 00 
{257} normal block at 0x000001E402483140, 16 bytes long.
 Data: < 6H &#228;           > 00 36 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E402482790, 16 bytes long.
 Data: <&#216;5H &#228;           > D8 35 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E40247D6C0, 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 0x000001E402482CE0, 16 bytes long.
 Data: <&#176;5H &#228;           > B0 35 48 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E4024835B0, 992 bytes long.
 Data: <&#224;,H &#228;   &#192;&#214;G &#228;   > E0 2C 48 02 E4 01 00 00 C0 D6 47 02 E4 01 00 00 
{89} normal block at 0x000001E40247CB80, 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 0x000001E402476B30, 16 bytes long.
 Data: < &#180;G &#228;           > 90 B4 47 02 E4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E40247B490, 40 bytes long.
 Data: <0kG &#228;    &#203;G &#228;   > 30 6B 47 02 E4 01 00 00 80 CB 47 02 E4 01 00 00 
{66} normal block at 0x000001E402476A90, 16 bytes long.
 Data: < &#234;5`&#246;           > 80 EA 35 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E402476D60, 16 bytes long.
 Data: <@&#233;5`&#246;           > 40 E9 35 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E402476A40, 16 bytes long.
 Data: <&#248;W2`&#246;           > F8 57 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E402477170, 16 bytes long.
 Data: <&#216;W2`&#246;           > D8 57 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E402477440, 16 bytes long.
 Data: <P 2`&#246;           > 50 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E4024770D0, 16 bytes long.
 Data: <0 2`&#246;           > 30 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E402476E00, 16 bytes long.
 Data: <&#224; 2`&#246;           > E0 02 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E402476AE0, 16 bytes long.
 Data: <  2`&#246;           > 10 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E4024767C0, 16 bytes long.
 Data: <p 2`&#246;           > 70 04 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E402476950, 16 bytes long.
 Data: < &#192;0`&#246;           > 18 C0 30 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra