Task 38621194

Name hif2a_A26_A11_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND6329_1
Workunit 31563048
Created 20 Apr 2026, 6:14:57 UTC
Sent 20 Apr 2026, 6:15:09 UTC
Report deadline 25 Apr 2026, 6:15:09 UTC
Received 20 Apr 2026, 11:14:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623367
Run time 3 hours 42 min 46 sec
CPU time 3 hours 42 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,067.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 438.31 MB
Peak swap size 6.45 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:28:31 (14036): wrapper (7.9.26016): starting
03:28:31 (14036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
03:28:33 (14036): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:28:33 (14036): 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\3\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\3\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
07:10:25 (14036): C:/Windows/system32/cmd.exe exited; CPU time 13361.781250
07:10:25 (14036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
428 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: 212956948 bytes.
Dumping objects ->
{3835597} normal block at 0x000002B7B4A45700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x000002B7B4A45930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x000002B7B4A457E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835564} normal block at 0x000002B7B4A45380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x000002B7B4A45770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835522} normal block at 0x000002B7B66495A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835511} normal block at 0x000002B7B665C100, 86 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) : {3835508} normal block at 0x000002B7B4A3DD30, 8 bytes long.
 Data: <  &#156;&#180;&#183;   > 00 00 9C B4 B7 02 00 00 
{3834708} normal block at 0x000002B7B665B3E0, 86 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 0x000002B7B4A3DCE0, 8 bytes long.
 Data: < &#215;&#162;&#180;&#183;   > 00 D7 A2 B4 B7 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002B7B4A31130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B7B4A319A0, 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 0x000002B7B4A44180, 16 bytes long.
 Data: <&#232;P&#164;&#180;&#183;           > E8 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B7B4A43C30, 16 bytes long.
 Data: <&#192;P&#164;&#180;&#183;           > C0 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B7B4A41630, 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 0x000002B7B4A43D70, 16 bytes long.
 Data: < P&#164;&#180;&#183;           > 98 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B7B4A445E0, 16 bytes long.
 Data: <pP&#164;&#180;&#183;           > 70 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B7B4A440E0, 16 bytes long.
 Data: <HP&#164;&#180;&#183;           > 48 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B7B4A44220, 16 bytes long.
 Data: < P&#164;&#180;&#183;           > 20 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B7B4A45310, 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 0x000002B7B4A44540, 16 bytes long.
 Data: <X&#242;&#162;&#180;&#183;           > 58 F2 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B7B4A41390, 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 0x000002B7B4A43FF0, 16 bytes long.
 Data: <0&#242;&#162;&#180;&#183;           > 30 F2 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B7B4A43FA0, 16 bytes long.
 Data: < &#242;&#162;&#180;&#183;           > 08 F2 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B7B4A44130, 16 bytes long.
 Data: <&#224;&#241;&#162;&#180;&#183;           > E0 F1 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B7B4A44900, 16 bytes long.
 Data: <&#184;&#241;&#162;&#180;&#183;           > B8 F1 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B7B4A43EB0, 16 bytes long.
 Data: < &#241;&#162;&#180;&#183;           > 90 F1 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B7B4A43BE0, 16 bytes long.
 Data: <h&#241;&#162;&#180;&#183;           > 68 F1 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B7B4A40CD0, 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 0x000002B7B4A448B0, 16 bytes long.
 Data: <@&#241;&#162;&#180;&#183;           > 40 F1 A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B7B4A2F140, 320 bytes long.
 Data: <&#176;H&#164;&#180;&#183;   &#208; &#164;&#180;&#183;   > B0 48 A4 B4 B7 02 00 00 D0 0C A4 B4 B7 02 00 00 
{274} normal block at 0x000002B7B4A44270, 16 bytes long.
 Data: < P&#164;&#180;&#183;           > 00 50 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B7B4A44090, 16 bytes long.
 Data: <&#216;O&#164;&#180;&#183;           > D8 4F A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B7B4A417B0, 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 0x000002B7B4A44860, 16 bytes long.
 Data: <&#176;O&#164;&#180;&#183;           > B0 4F A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B7B4A41570, 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 0x000002B7B4A43B40, 16 bytes long.
 Data: <&#248;N&#164;&#180;&#183;           > F8 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B7B4A444F0, 16 bytes long.
 Data: <&#208;N&#164;&#180;&#183;           > D0 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B7B4A43D20, 16 bytes long.
 Data: <&#168;N&#164;&#180;&#183;           > A8 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B7B4A43AF0, 16 bytes long.
 Data: < N&#164;&#180;&#183;           > 80 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B7B4A44360, 16 bytes long.
 Data: <XN&#164;&#180;&#183;           > 58 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B7B4A44040, 16 bytes long.
 Data: <0N&#164;&#180;&#183;           > 30 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B7B4A44400, 16 bytes long.
 Data: <  &#164;&#180;&#183;           > 10 08 A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B7B4A40810, 40 bytes long.
 Data: < D&#164;&#180;&#183;   &#160;&#149;d&#182;&#183;   > 00 44 A4 B4 B7 02 00 00 A0 95 64 B6 B7 02 00 00 
{260} normal block at 0x000002B7B4A43A00, 16 bytes long.
 Data: < N&#164;&#180;&#183;           > 10 4E A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B7B4A43F50, 16 bytes long.
 Data: <&#232;M&#164;&#180;&#183;           > E8 4D A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B7B4A41330, 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 0x000002B7B4A441D0, 16 bytes long.
 Data: <&#192;M&#164;&#180;&#183;           > C0 4D A4 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B7B4A44DC0, 992 bytes long.
 Data: <&#208;A&#164;&#180;&#183;   0 &#164;&#180;&#183;   > D0 41 A4 B4 B7 02 00 00 30 13 A4 B4 B7 02 00 00 
{92} normal block at 0x000002B7B4A412D0, 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 0x000002B7B4A3D100, 16 bytes long.
 Data: <0&#220;&#162;&#180;&#183;           > 30 DC A2 B4 B7 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002B7B4A2DC30, 40 bytes long.
 Data: < &#209;&#163;&#180;&#183;   &#208; &#164;&#180;&#183;   > 00 D1 A3 B4 B7 02 00 00 D0 12 A4 B4 B7 02 00 00 
{69} normal block at 0x000002B7B4A3D240, 16 bytes long.
 Data: < &#234;&#187;&#131;&#247;           > 80 EA BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B7B4A3D0B0, 16 bytes long.
 Data: <@&#233;&#187;&#131;&#247;           > 40 E9 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B7B4A3DA10, 16 bytes long.
 Data: <&#248;W&#184;&#131;&#247;           > F8 57 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B7B4A3DC90, 16 bytes long.
 Data: <&#216;W&#184;&#131;&#247;           > D8 57 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B7B4A3DBF0, 16 bytes long.
 Data: <P &#184;&#131;&#247;           > 50 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B7B4A3DBA0, 16 bytes long.
 Data: <0 &#184;&#131;&#247;           > 30 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B7B4A3D6A0, 16 bytes long.
 Data: <&#224; &#184;&#131;&#247;           > E0 02 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B7B4A3DB00, 16 bytes long.
 Data: <  &#184;&#131;&#247;           > 10 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B7B4A3D1F0, 16 bytes long.
 Data: <p &#184;&#131;&#247;           > 70 04 B8 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B7B4A3D880, 16 bytes long.
 Data: < &#192;&#182;&#131;&#247;           > 18 C0 B6 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra