Task 38644452

Name tnks2_A19_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND9702_0
Workunit 31590025
Created 8 May 2026, 17:05:02 UTC
Sent 8 May 2026, 17:05:05 UTC
Report deadline 13 May 2026, 17:05:05 UTC
Received 8 May 2026, 22:27:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 2 hours 25 min 40 sec
CPU time 2 hours 25 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 542.06 MB
Peak swap size 12.74 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:02:27 (6632): wrapper (7.9.26016): starting
15:02:27 (6632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
15:02:28 (6632): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:02:28 (6632): 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\0\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\0\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
17:21:12 (6632): C:/Windows/system32/cmd.exe exited; CPU time 8740.125000
17:21:12 (6632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 96108777 bytes.
Dumping objects ->
{3835567} normal block at 0x0000015CB0403960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000015CB0403DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000015CB0403880, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x0000015CB0403E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000015CB04038F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000015CB2228F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x0000015CB04041F0, 235 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) : {3835478} normal block at 0x0000015CB03FD940, 8 bytes long.
 Data: <   &#176;\   > 00 00 90 B0 5C 01 00 00 
{3834701} normal block at 0x0000015CB0404320, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000015CB03FD0D0, 8 bytes long.
 Data: < &#213;>&#176;\   > 20 D5 3E B0 5C 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000015CB03F1A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015CB03EE880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000015CB04048B0, 16 bytes long.
 Data: < [@&#176;\           > 88 5B 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015CB0404590, 16 bytes long.
 Data: <`[@&#176;\           > 60 5B 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015CB0400BE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000015CB0404C70, 16 bytes long.
 Data: <8[@&#176;\           > 38 5B 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015CB0405210, 16 bytes long.
 Data: < [@&#176;\           > 10 5B 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015CB0404FE0, 16 bytes long.
 Data: <&#232;Z@&#176;\           > E8 5A 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015CB04053A0, 16 bytes long.
 Data: <&#192;Z@&#176;\           > C0 5A 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015CB03EC490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000015CB04051C0, 16 bytes long.
 Data: <  ?&#176;\           > 98 0A 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015CB04002E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000015CB0404540, 16 bytes long.
 Data: <p ?&#176;\           > 70 0A 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015CB0404B30, 16 bytes long.
 Data: <H ?&#176;\           > 48 0A 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015CB0404C20, 16 bytes long.
 Data: <  ?&#176;\           > 20 0A 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015CB0404860, 16 bytes long.
 Data: <&#248;	?&#176;\           > F8 09 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015CB04049A0, 16 bytes long.
 Data: <&#208;	?&#176;\           > D0 09 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015CB04044F0, 16 bytes long.
 Data: <&#168;	?&#176;\           > A8 09 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015CB0401000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000015CB0404810, 16 bytes long.
 Data: < 	?&#176;\           > 80 09 3F B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015CB03F0980, 320 bytes long.
 Data: < H@&#176;\     @&#176;\   > 10 48 40 B0 5C 01 00 00 00 10 40 B0 5C 01 00 00 
{272} normal block at 0x0000015CB0404D10, 16 bytes long.
 Data: <&#160;Z@&#176;\           > A0 5A 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015CB0405300, 16 bytes long.
 Data: <xZ@&#176;\           > 78 5A 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015CB0400580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000015CB0405170, 16 bytes long.
 Data: <PZ@&#176;\           > 50 5A 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015CB0400C40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000015CB04047C0, 16 bytes long.
 Data: < Y@&#176;\           > 98 59 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015CB0404B80, 16 bytes long.
 Data: <pY@&#176;\           > 70 59 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015CB0404F90, 16 bytes long.
 Data: <HY@&#176;\           > 48 59 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015CB0404EF0, 16 bytes long.
 Data: < Y@&#176;\           > 20 59 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015CB0404E50, 16 bytes long.
 Data: <&#248;X@&#176;\           > F8 58 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015CB04050D0, 16 bytes long.
 Data: <&#208;X@&#176;\           > D0 58 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015CB0404EA0, 16 bytes long.
 Data: <@&#225;>&#176;\           > 40 E1 3E B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015CB03EE140, 40 bytes long.
 Data: <&#160;N@&#176;\     "&#178;\   > A0 4E 40 B0 5C 01 00 00 80 8F 22 B2 5C 01 00 00 
{258} normal block at 0x0000015CB0404A40, 16 bytes long.
 Data: <&#176;X@&#176;\           > B0 58 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015CB04053F0, 16 bytes long.
 Data: < X@&#176;\           > 88 58 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015CB0400F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000015CB0404720, 16 bytes long.
 Data: <`X@&#176;\           > 60 58 40 B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015CB0405860, 992 bytes long.
 Data: < G@&#176;\   @ @&#176;\   > 20 47 40 B0 5C 01 00 00 40 0F 40 B0 5C 01 00 00 
{90} normal block at 0x0000015CB0400280, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000015CB03FD3A0, 16 bytes long.
 Data: <P&#218;>&#176;\           > 50 DA 3E B0 5C 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000015CB03EDA50, 40 bytes long.
 Data: <&#160;&#211;?&#176;\     @&#176;\   > A0 D3 3F B0 5C 01 00 00 80 02 40 B0 5C 01 00 00 
{67} normal block at 0x0000015CB03FD030, 16 bytes long.
 Data: < &#234;&#254;&#230;&#246;           > 80 EA FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015CB03FCD60, 16 bytes long.
 Data: <@&#233;&#254;&#230;&#246;           > 40 E9 FE E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015CB03FD670, 16 bytes long.
 Data: <&#248;W&#251;&#230;&#246;           > F8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015CB03FCB80, 16 bytes long.
 Data: <&#216;W&#251;&#230;&#246;           > D8 57 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015CB03FD620, 16 bytes long.
 Data: <P &#251;&#230;&#246;           > 50 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015CB03FD260, 16 bytes long.
 Data: <0 &#251;&#230;&#246;           > 30 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015CB03FD530, 16 bytes long.
 Data: <&#224; &#251;&#230;&#246;           > E0 02 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015CB03FD8F0, 16 bytes long.
 Data: <  &#251;&#230;&#246;           > 10 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015CB03FD760, 16 bytes long.
 Data: <p &#251;&#230;&#246;           > 70 04 FB E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015CB03FD2B0, 16 bytes long.
 Data: < &#192;&#249;&#230;&#246;           > 18 C0 F9 E6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra