Task 38640283

Name cdk8_A19_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND0865_1
Workunit 31587380
Created 1 May 2026, 11:08:01 UTC
Sent 1 May 2026, 11:08:03 UTC
Report deadline 6 May 2026, 11:08:03 UTC
Received 7 May 2026, 14:36:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 7 hours 52 min 47 sec
CPU time 7 hours 33 min 49 sec
Validate state Task was reported too late to validate
Credit 0.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 908.77 MB
Peak swap size 4.05 GB
Peak disk usage 4.63 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:54:48 (8588): wrapper (7.9.26016): starting
13:54:48 (8588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A03_0.pdb
QB_A19_A03_0.xml
QB_A19_A03.inpcrd
QB_A19_A03_input.yaml
QB_A19_A03.pdb
QB_A19_A03.prmtop
QB_A19_A03_sys.xml
run.bat
run.sh
13:54:51 (8588): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:54:51 (8588): 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\6\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\6\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.
10:43:24 (16484): wrapper (7.9.26016): starting
10:43:24 (16484): 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\6\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:35:42 (16484): C:/Windows/system32/cmd.exe exited; CPU time 20665.140625
16:35:42 (16484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 259775154 bytes.
Dumping objects ->
{3849994} normal block at 0x00000167C1AACB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849983} normal block at 0x00000167C1AAC6D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849972} normal block at 0x00000167BFFE49D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849961} normal block at 0x00000167BFFE4880, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849950} normal block at 0x00000167BFFE4F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849919} normal block at 0x00000167C1AF67C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849908} normal block at 0x00000167C004A230, 141 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) : {3849905} normal block at 0x00000167BFFDED90, 8 bytes long.
 Data: <  -&#192;g   > 00 00 2D C0 67 01 00 00 
{3849258} normal block at 0x00000167C004A160, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x00000167BFFDEB10, 8 bytes long.
 Data: <&#240;W&#184;&#193;g   > F0 57 B8 C1 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000167BFFE0E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000167BFFD6520, 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 0x00000167BFFE6190, 16 bytes long.
 Data: < g&#254;&#191;g           > 08 67 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000167BFFE6140, 16 bytes long.
 Data: <&#224;f&#254;&#191;g           > E0 66 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000167BFFDFE00, 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 0x00000167BFFE60F0, 16 bytes long.
 Data: <&#184;f&#254;&#191;g           > B8 66 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000167BFFE5B00, 16 bytes long.
 Data: < f&#254;&#191;g           > 90 66 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000167BFFE60A0, 16 bytes long.
 Data: <hf&#254;&#191;g           > 68 66 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000167BFFE5FB0, 16 bytes long.
 Data: <@f&#254;&#191;g           > 40 66 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000167BFFE4EA0, 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 0x00000167BFFE5A10, 16 bytes long.
 Data: <&#248;&#142;&#253;&#191;g           > F8 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000167BFFE0280, 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 0x00000167BFFE5AB0, 16 bytes long.
 Data: <&#208;&#142;&#253;&#191;g           > D0 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000167BFFE5830, 16 bytes long.
 Data: <&#168;&#142;&#253;&#191;g           > A8 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000167BFFE5F60, 16 bytes long.
 Data: < &#142;&#253;&#191;g           > 80 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000167BFFE5970, 16 bytes long.
 Data: <X&#142;&#253;&#191;g           > 58 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000167BFFE5DD0, 16 bytes long.
 Data: <0&#142;&#253;&#191;g           > 30 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000167BFFE55B0, 16 bytes long.
 Data: < &#142;&#253;&#191;g           > 08 8E FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000167BFFE00A0, 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 0x00000167BFFE5F10, 16 bytes long.
 Data: <&#224; &#253;&#191;g           > E0 8D FD BF 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000167BFFD8DE0, 320 bytes long.
 Data: < _&#254;&#191;g   &#160; &#254;&#191;g   > 10 5F FE BF 67 01 00 00 A0 00 FE BF 67 01 00 00 
{274} normal block at 0x00000167BFFE56F0, 16 bytes long.
 Data: < f&#254;&#191;g           > 20 66 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000167BFFE5920, 16 bytes long.
 Data: <&#248;e&#254;&#191;g           > F8 65 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000167BFFE0160, 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 0x00000167BFFE5EC0, 16 bytes long.
 Data: <&#208;e&#254;&#191;g           > D0 65 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000167BFFDF620, 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 0x00000167BFFE5D30, 16 bytes long.
 Data: < e&#254;&#191;g           > 18 65 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000167BFFE5D80, 16 bytes long.
 Data: <&#240;d&#254;&#191;g           > F0 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000167BFFE5CE0, 16 bytes long.
 Data: <&#200;d&#254;&#191;g           > C8 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000167BFFE5C90, 16 bytes long.
 Data: <&#160;d&#254;&#191;g           > A0 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000167BFFE5BA0, 16 bytes long.
 Data: <xd&#254;&#191;g           > 78 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000167BFFE5470, 16 bytes long.
 Data: <Pd&#254;&#191;g           > 50 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000167BFFE5E70, 16 bytes long.
 Data: < H&#254;&#191;g           > 10 48 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000167BFFE4810, 40 bytes long.
 Data: <p^&#254;&#191;g   &#192;g&#175;&#193;g   > 70 5E FE BF 67 01 00 00 C0 67 AF C1 67 01 00 00 
{260} normal block at 0x00000167BFFE5BF0, 16 bytes long.
 Data: <0d&#254;&#191;g           > 30 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000167BFFE5C40, 16 bytes long.
 Data: < d&#254;&#191;g           > 08 64 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000167BFFE0340, 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 0x00000167BFFE6000, 16 bytes long.
 Data: <&#224;c&#254;&#191;g           > E0 63 FE BF 67 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000167BFFE63E0, 992 bytes long.
 Data: < `&#254;&#191;g   @ &#254;&#191;g   > 00 60 FE BF 67 01 00 00 40 03 FE BF 67 01 00 00 
{92} normal block at 0x00000167BFFDF440, 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 0x00000167BFFDE7A0, 16 bytes long.
 Data: < &#209;&#252;&#191;g           > 90 D1 FC BF 67 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000167BFFCD190, 40 bytes long.
 Data: <&#160;&#231;&#253;&#191;g   @&#244;&#253;&#191;g   > A0 E7 FD BF 67 01 00 00 40 F4 FD BF 67 01 00 00 
{69} normal block at 0x00000167BFFDEB60, 16 bytes long.
 Data: < &#234;&#217;e&#246;           > 80 EA D9 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000167BFFDEDE0, 16 bytes long.
 Data: <@&#233;&#217;e&#246;           > 40 E9 D9 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000167BFFDF330, 16 bytes long.
 Data: <&#248;W&#214;e&#246;           > F8 57 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000167BFFDE980, 16 bytes long.
 Data: <&#216;W&#214;e&#246;           > D8 57 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000167BFFDEC50, 16 bytes long.
 Data: <P &#214;e&#246;           > 50 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000167BFFDED40, 16 bytes long.
 Data: <0 &#214;e&#246;           > 30 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000167BFFDEE80, 16 bytes long.
 Data: <&#224; &#214;e&#246;           > E0 02 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000167BFFDE840, 16 bytes long.
 Data: <  &#214;e&#246;           > 10 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000167BFFDE700, 16 bytes long.
 Data: <p &#214;e&#246;           > 70 04 D6 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000167BFFDF2E0, 16 bytes long.
 Data: < &#192;&#212;e&#246;           > 18 C0 D4 65 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra