Task 38605402

Name tnks2_A07_A09_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND7546_0
Workunit 31559301
Created 13 Apr 2026, 17:00:20 UTC
Sent 13 Apr 2026, 17:00:22 UTC
Report deadline 18 Apr 2026, 17:00:22 UTC
Received 14 Apr 2026, 1:27:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 48 min 24 sec
CPU time 2 hours 27 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 564.28 MB
Peak swap size 12.79 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:38:42 (4016): wrapper (7.9.26016): starting
18:38:42 (4016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A09_0.pdb
QB_A07_A09_0.xml
QB_A07_A09.inpcrd
QB_A07_A09_input.yaml
QB_A07_A09.pdb
QB_A07_A09.prmtop
QB_A07_A09_sys.xml
run.bat
run.sh
18:38:43 (4016): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:38:43 (4016): 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\32\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\32\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
21:26:15 (4016): C:/Windows/system32/cmd.exe exited; CPU time 8879.703125
21:26:15 (4016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 199603787 bytes.
Dumping objects ->
{3835270} normal block at 0x00000275EB4CD5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000275E9735D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000275E9735CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x00000275E9735C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000275E9735BC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x00000275EB51A7C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000275E979B500, 140 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) : {3835181} normal block at 0x00000275E972E960, 8 bytes long.
 Data: <  &#194;&#233;u   > 00 00 C2 E9 75 02 00 00 
{3834563} normal block at 0x00000275E979AF50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000275E972DFB0, 8 bytes long.
 Data: <&#176;hZ&#235;u   > B0 68 5A EB 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000275E9720E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000275E9721D90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000275E9737110, 16 bytes long.
 Data: <&#248;ts&#233;u           > F8 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000275E9736760, 16 bytes long.
 Data: <&#208;ts&#233;u           > D0 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000275E9731840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000275E9736710, 16 bytes long.
 Data: <&#168;ts&#233;u           > A8 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000275E9736300, 16 bytes long.
 Data: < ts&#233;u           > 80 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000275E9737020, 16 bytes long.
 Data: <Xts&#233;u           > 58 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000275E9736C10, 16 bytes long.
 Data: <0ts&#233;u           > 30 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000275E9735D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000275E9736E90, 16 bytes long.
 Data: <&#184; r&#233;u           > B8 16 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000275E9731F00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000275E9736DA0, 16 bytes long.
 Data: <  r&#233;u           > 90 16 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000275E9736670, 16 bytes long.
 Data: <h r&#233;u           > 68 16 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000275E9736BC0, 16 bytes long.
 Data: <@ r&#233;u           > 40 16 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000275E9736440, 16 bytes long.
 Data: <  r&#233;u           > 18 16 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000275E97368A0, 16 bytes long.
 Data: <&#240; r&#233;u           > F0 15 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000275E9736260, 16 bytes long.
 Data: <&#200; r&#233;u           > C8 15 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000275E9732080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000275E9736D50, 16 bytes long.
 Data: <&#160; r&#233;u           > A0 15 72 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000275E97215A0, 320 bytes long.
 Data: <Pms&#233;u     s&#233;u   > 50 6D 73 E9 75 02 00 00 80 20 73 E9 75 02 00 00 
{274} normal block at 0x00000275E9736FD0, 16 bytes long.
 Data: < ts&#233;u           > 10 74 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000275E9736D00, 16 bytes long.
 Data: <&#232;ss&#233;u           > E8 73 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000275E97317E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000275E9736800, 16 bytes long.
 Data: <&#192;ss&#233;u           > C0 73 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000275E9731780, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000275E9736F30, 16 bytes long.
 Data: < ss&#233;u           > 08 73 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000275E9736AD0, 16 bytes long.
 Data: <&#224;rs&#233;u           > E0 72 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000275E97368F0, 16 bytes long.
 Data: <&#184;rs&#233;u           > B8 72 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000275E9736850, 16 bytes long.
 Data: < rs&#233;u           > 90 72 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000275E97362B0, 16 bytes long.
 Data: <hrs&#233;u           > 68 72 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000275E9736210, 16 bytes long.
 Data: <@rs&#233;u           > 40 72 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000275E9736EE0, 16 bytes long.
 Data: <pZs&#233;u           > 70 5A 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000275E9735A70, 40 bytes long.
 Data: <&#224;ns&#233;u   &#192;&#167;Q&#235;u   > E0 6E 73 E9 75 02 00 00 C0 A7 51 EB 75 02 00 00 
{260} normal block at 0x00000275E9736E40, 16 bytes long.
 Data: < rs&#233;u           > 20 72 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000275E9736CB0, 16 bytes long.
 Data: <&#248;qs&#233;u           > F8 71 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000275E9731BA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000275E9736F80, 16 bytes long.
 Data: <&#208;qs&#233;u           > D0 71 73 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000275E97371D0, 992 bytes long.
 Data: < os&#233;u   &#160; s&#233;u   > 80 6F 73 E9 75 02 00 00 A0 1B 73 E9 75 02 00 00 
{92} normal block at 0x00000275E9732020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000275E972EAF0, 16 bytes long.
 Data: <`&#224;q&#233;u           > 60 E0 71 E9 75 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000275E971E060, 40 bytes long.
 Data: <&#240;&#234;r&#233;u     s&#233;u   > F0 EA 72 E9 75 02 00 00 20 20 73 E9 75 02 00 00 
{69} normal block at 0x00000275E972EC80, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000275E972ED20, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000275E972E1E0, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000275E972E550, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000275E972E6E0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000275E972E640, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000275E972E7D0, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000275E972E280, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000275E972E370, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000275E972E0A0, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra