Task 38642338

Name tnks2_A21_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND5972_0
Workunit 31589053
Created 6 May 2026, 14:40:13 UTC
Sent 6 May 2026, 14:40:28 UTC
Report deadline 11 May 2026, 14:40:28 UTC
Received 7 May 2026, 2:45:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652201
Run time 6 hours 26 min 27 sec
CPU time 5 hours 1 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,092.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 536.32 MB
Peak swap size 6.58 GB
Peak disk usage 4.02 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:03:08 (134728): wrapper (7.9.26016): starting
08:03:08 (134728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A15_0.pdb
QB_A21_A15_0.xml
QB_A21_A15.inpcrd
QB_A21_A15_input.yaml
QB_A21_A15.pdb
QB_A21_A15.prmtop
QB_A21_A15_sys.xml
run.bat
run.sh
08:03:10 (134728): Library/usr/bin/tar.exe exited; CPU time 0.046875
08:03:10 (134728): 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\15\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\15\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
14:28:11 (134728): C:/Windows/system32/cmd.exe exited; CPU time 18065.593750
14:28:11 (134728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 353346819 bytes.
Dumping objects ->
{3835327} normal block at 0x00000203AAA4CCF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x00000203A8E84ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000203A8E84DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835294} normal block at 0x00000203A8E84840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x00000203A8E84CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835252} normal block at 0x00000203AAA9B8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000203AAAF3FF0, 160 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) : {3835238} normal block at 0x00000203A8E7D4A0, 8 bytes long.
 Data: <  "&#169;    > 00 00 22 A9 03 02 00 00 
{3834593} normal block at 0x00000203AAAF41B0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000203A8E7D630, 8 bytes long.
 Data: <&#208;&#214;&#230;&#168;    > D0 D6 E6 A8 03 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000203A8E70C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000203A8E72310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000203A8E859D0, 16 bytes long.
 Data: <&#200;f&#232;&#168;            > C8 66 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000203A8E85C00, 16 bytes long.
 Data: <&#160;f&#232;&#168;            > A0 66 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000203A8E81210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000203A8E86150, 16 bytes long.
 Data: <xf&#232;&#168;            > 78 66 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000203A8E85930, 16 bytes long.
 Data: <Pf&#232;&#168;            > 50 66 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000203A8E85AC0, 16 bytes long.
 Data: <(f&#232;&#168;            > 28 66 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000203A8E854D0, 16 bytes long.
 Data: < f&#232;&#168;            > 00 66 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000203A8E847D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000203A8E85ED0, 16 bytes long.
 Data: <(&#242;&#230;&#168;            > 28 F2 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000203A8E808B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000203A8E861A0, 16 bytes long.
 Data: < &#242;&#230;&#168;            > 00 F2 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000203A8E85E30, 16 bytes long.
 Data: <&#216;&#241;&#230;&#168;            > D8 F1 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000203A8E85DE0, 16 bytes long.
 Data: <&#176;&#241;&#230;&#168;            > B0 F1 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000203A8E85430, 16 bytes long.
 Data: < &#241;&#230;&#168;            > 88 F1 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000203A8E853E0, 16 bytes long.
 Data: <`&#241;&#230;&#168;            > 60 F1 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000203A8E85480, 16 bytes long.
 Data: <8&#241;&#230;&#168;            > 38 F1 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000203A8E81750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000203A8E85B10, 16 bytes long.
 Data: < &#241;&#230;&#168;            > 10 F1 E6 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000203A8E6F110, 320 bytes long.
 Data: < [&#232;&#168;    P &#232;&#168;    > 10 5B E8 A8 03 02 00 00 50 17 E8 A8 03 02 00 00 
{277} normal block at 0x00000203A8E85E80, 16 bytes long.
 Data: <&#224;e&#232;&#168;            > E0 65 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000203A8E85C50, 16 bytes long.
 Data: <&#184;e&#232;&#168;            > B8 65 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000203A8E80A90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000203A8E86100, 16 bytes long.
 Data: < e&#232;&#168;            > 90 65 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000203A8E80F10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000203A8E86330, 16 bytes long.
 Data: <&#216;d&#232;&#168;            > D8 64 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000203A8E860B0, 16 bytes long.
 Data: <&#176;d&#232;&#168;            > B0 64 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000203A8E86060, 16 bytes long.
 Data: < d&#232;&#168;            > 88 64 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000203A8E862E0, 16 bytes long.
 Data: <`d&#232;&#168;            > 60 64 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000203A8E85660, 16 bytes long.
 Data: <8d&#232;&#168;            > 38 64 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000203A8E85BB0, 16 bytes long.
 Data: < d&#232;&#168;            > 10 64 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000203A8E85FC0, 16 bytes long.
 Data: <pJ&#232;&#168;            > 70 4A E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000203A8E84A70, 40 bytes long.
 Data: <&#192;_&#232;&#168;    &#192;&#184;&#169;&#170;    > C0 5F E8 A8 03 02 00 00 C0 B8 A9 AA 03 02 00 00 
{263} normal block at 0x00000203A8E86290, 16 bytes long.
 Data: <&#240;c&#232;&#168;            > F0 63 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000203A8E855C0, 16 bytes long.
 Data: <&#200;c&#232;&#168;            > C8 63 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000203A8E80BB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000203A8E86010, 16 bytes long.
 Data: <&#160;c&#232;&#168;            > A0 63 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000203A8E863A0, 992 bytes long.
 Data: < `&#232;&#168;    &#176; &#232;&#168;    > 10 60 E8 A8 03 02 00 00 B0 0B E8 A8 03 02 00 00 
{95} normal block at 0x00000203A8E81690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000203A8E7D0E0, 16 bytes long.
 Data: <&#160; &#232;&#168;            > A0 07 E8 A8 03 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000203A8E807A0, 40 bytes long.
 Data: <&#224;&#208;&#231;&#168;      &#232;&#168;    > E0 D0 E7 A8 03 02 00 00 90 16 E8 A8 03 02 00 00 
{72} normal block at 0x00000203A8E7DD60, 16 bytes long.
 Data: < &#234; &#183;&#246;           > 80 EA 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000203A8E7D810, 16 bytes long.
 Data: <@&#233; &#183;&#246;           > 40 E9 1B B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000203A8E7D220, 16 bytes long.
 Data: <&#248;W &#183;&#246;           > F8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000203A8E7D040, 16 bytes long.
 Data: <&#216;W &#183;&#246;           > D8 57 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000203A8E7DEF0, 16 bytes long.
 Data: <P  &#183;&#246;           > 50 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000203A8E7DEA0, 16 bytes long.
 Data: <0  &#183;&#246;           > 30 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000203A8E7D3B0, 16 bytes long.
 Data: <&#224;  &#183;&#246;           > E0 02 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000203A8E7DB30, 16 bytes long.
 Data: <   &#183;&#246;           > 10 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000203A8E7DE50, 16 bytes long.
 Data: <p  &#183;&#246;           > 70 04 18 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000203A8E7DF40, 16 bytes long.
 Data: < &#192; &#183;&#246;           > 18 C0 16 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra