Task 38623493

Name p38_A13_A31_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND1618_0
Workunit 31574095
Created 21 Apr 2026, 14:17:29 UTC
Sent 21 Apr 2026, 14:17:31 UTC
Report deadline 26 Apr 2026, 14:17:31 UTC
Received 21 Apr 2026, 18:34:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 4 hours 16 min 11 sec
CPU time 4 hours 16 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.30 MB
Peak swap size 8.32 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:18:28 (25480): wrapper (7.9.26016): starting
10:18:28 (25480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
10:18:29 (25480): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:18:29 (25480): 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
14:33:30 (25480): C:/Windows/system32/cmd.exe exited; CPU time 15371.843750
14:33:30 (25480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 242976023 bytes.
Dumping objects ->
{3835227} normal block at 0x0000028EB0DCFD90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000028EB0D83AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000028EB0D83A80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000028EB0D84030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000028EB0D83A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000028EB2AF3F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000028EB2B0DB00, 102 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) : {3835138} normal block at 0x0000028EB0D7DD40, 8 bytes long.
 Data: <  1&#177;&#142;   > 00 00 31 B1 8E 02 00 00 
{3834545} normal block at 0x0000028EB2B0DC60, 102 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 0x0000028EB0D7D340, 8 bytes long.
 Data: < &#215;&#214;&#176;&#142;   > 10 D7 D6 B0 8E 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000028EB0D70C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028EB0D72080, 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 0x0000028EB0D853F0, 16 bytes long.
 Data: <(X&#216;&#176;&#142;           > 28 58 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028EB0D85080, 16 bytes long.
 Data: < X&#216;&#176;&#142;           > 00 58 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028EB0D80E40, 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 0x0000028EB0D84D60, 16 bytes long.
 Data: <&#216;W&#216;&#176;&#142;           > D8 57 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028EB0D853A0, 16 bytes long.
 Data: <&#176;W&#216;&#176;&#142;           > B0 57 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028EB0D84CC0, 16 bytes long.
 Data: < W&#216;&#176;&#142;           > 88 57 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028EB0D84E00, 16 bytes long.
 Data: <`W&#216;&#176;&#142;           > 60 57 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028EB0D83BD0, 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 0x0000028EB0D85120, 16 bytes long.
 Data: <X &#215;&#176;&#142;           > 58 07 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028EB0D80C60, 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 0x0000028EB0D84860, 16 bytes long.
 Data: <0 &#215;&#176;&#142;           > 30 07 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028EB0D85030, 16 bytes long.
 Data: <  &#215;&#176;&#142;           > 08 07 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028EB0D84950, 16 bytes long.
 Data: <&#224; &#215;&#176;&#142;           > E0 06 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028EB0D84720, 16 bytes long.
 Data: <&#184; &#215;&#176;&#142;           > B8 06 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028EB0D85350, 16 bytes long.
 Data: <  &#215;&#176;&#142;           > 90 06 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028EB0D850D0, 16 bytes long.
 Data: <h &#215;&#176;&#142;           > 68 06 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028EB0D80D20, 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 0x0000028EB0D84FE0, 16 bytes long.
 Data: <@ &#215;&#176;&#142;           > 40 06 D7 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028EB0D70640, 320 bytes long.
 Data: <&#224;O&#216;&#176;&#142;     &#216;&#176;&#142;   > E0 4F D8 B0 8E 02 00 00 20 0D D8 B0 8E 02 00 00 
{277} normal block at 0x0000028EB0D845E0, 16 bytes long.
 Data: <@W&#216;&#176;&#142;           > 40 57 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028EB0D85260, 16 bytes long.
 Data: < W&#216;&#176;&#142;           > 18 57 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028EB0D81620, 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 0x0000028EB0D84770, 16 bytes long.
 Data: <&#240;V&#216;&#176;&#142;           > F0 56 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028EB0D813E0, 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 0x0000028EB0D84A90, 16 bytes long.
 Data: <8V&#216;&#176;&#142;           > 38 56 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028EB0D84EF0, 16 bytes long.
 Data: < V&#216;&#176;&#142;           > 10 56 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028EB0D84540, 16 bytes long.
 Data: <&#232;U&#216;&#176;&#142;           > E8 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028EB0D85300, 16 bytes long.
 Data: <&#192;U&#216;&#176;&#142;           > C0 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028EB0D851C0, 16 bytes long.
 Data: < U&#216;&#176;&#142;           > 98 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028EB0D85170, 16 bytes long.
 Data: <pU&#216;&#176;&#142;           > 70 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028EB0D84810, 16 bytes long.
 Data: < =&#216;&#176;&#142;           > 20 3D D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028EB0D83D20, 40 bytes long.
 Data: < H&#216;&#176;&#142;   0?&#175;&#178;&#142;   > 10 48 D8 B0 8E 02 00 00 30 3F AF B2 8E 02 00 00 
{263} normal block at 0x0000028EB0D852B0, 16 bytes long.
 Data: <PU&#216;&#176;&#142;           > 50 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028EB0D84680, 16 bytes long.
 Data: <(U&#216;&#176;&#142;           > 28 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028EB0D815C0, 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 0x0000028EB0D85210, 16 bytes long.
 Data: < U&#216;&#176;&#142;           > 00 55 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028EB0D85500, 992 bytes long.
 Data: < R&#216;&#176;&#142;   &#192; &#216;&#176;&#142;   > 10 52 D8 B0 8E 02 00 00 C0 15 D8 B0 8E 02 00 00 
{95} normal block at 0x0000028EB0D81560, 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 0x0000028EB0D7DB60, 16 bytes long.
 Data: <&#160; &#216;&#176;&#142;           > A0 07 D8 B0 8E 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000028EB0D807A0, 40 bytes long.
 Data: <`&#219;&#215;&#176;&#142;   ` &#216;&#176;&#142;   > 60 DB D7 B0 8E 02 00 00 60 15 D8 B0 8E 02 00 00 
{72} normal block at 0x0000028EB0D7D930, 16 bytes long.
 Data: < &#234;F&#248;&#247;           > 80 EA 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028EB0D7DF20, 16 bytes long.
 Data: <@&#233;F&#248;&#247;           > 40 E9 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028EB0D7DA70, 16 bytes long.
 Data: <&#248;WC&#248;&#247;           > F8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028EB0D7DCF0, 16 bytes long.
 Data: <&#216;WC&#248;&#247;           > D8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028EB0D7D2F0, 16 bytes long.
 Data: <P C&#248;&#247;           > 50 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028EB0D7D200, 16 bytes long.
 Data: <0 C&#248;&#247;           > 30 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028EB0D7D2A0, 16 bytes long.
 Data: <&#224; C&#248;&#247;           > E0 02 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028EB0D7DE30, 16 bytes long.
 Data: <  C&#248;&#247;           > 10 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028EB0D7D5C0, 16 bytes long.
 Data: <p C&#248;&#247;           > 70 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028EB0D7D070, 16 bytes long.
 Data: < &#192;A&#248;&#247;           > 18 C0 41 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra