Task 38630239

Name hif2a_2_A32_A17_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND1605_0
Workunit 31579563
Created 25 Apr 2026, 11:32:50 UTC
Sent 25 Apr 2026, 11:32:55 UTC
Report deadline 30 Apr 2026, 11:32:55 UTC
Received 25 Apr 2026, 14:36:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 2 hours 55 min 1 sec
CPU time 2 hours 46 min 25 sec
Validate state Valid
Credit 750,000.00
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 448.01 MB
Peak swap size 3.42 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:42:25 (2148): wrapper (7.9.26016): starting
13:42:25 (2148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
13:42:26 (2148): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:42:26 (2148): 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
16:36:01 (2148): C:/Windows/system32/cmd.exe exited; CPU time 9985.515625
16:36:01 (2148): 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: 129386035 bytes.
Dumping objects ->
{3835309} normal block at 0x000002341DA4CFF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002341DA4C730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002341BD24FF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002341BD24EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002341BD24F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002341DA9ABC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002341BD8A180, 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) : {3835220} normal block at 0x000002341BD1D860, 8 bytes long.
 Data: <    4   > 00 00 17 1C 34 02 00 00 
{3834573} normal block at 0x000002341BD89B00, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002341BD1D130, 8 bytes long.
 Data: < &#213;&#208; 4   > 90 D5 D0 1B 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002341BD10E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002341BD119E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002341BD25CD0, 16 bytes long.
 Data: <&#232;g&#210; 4           > E8 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002341BD25C80, 16 bytes long.
 Data: <&#192;g&#210; 4           > C0 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002341BD20CB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002341BD255F0, 16 bytes long.
 Data: < g&#210; 4           > 98 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002341BD25820, 16 bytes long.
 Data: <pg&#210; 4           > 70 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002341BD26360, 16 bytes long.
 Data: <Hg&#210; 4           > 48 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002341BD263B0, 16 bytes long.
 Data: < g&#210; 4           > 20 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002341BD24D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002341BD25B40, 16 bytes long.
 Data: <&#232;&#240;&#208; 4           > E8 F0 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002341BD212B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002341BD25D70, 16 bytes long.
 Data: <&#192;&#240;&#208; 4           > C0 F0 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002341BD26090, 16 bytes long.
 Data: < &#240;&#208; 4           > 98 F0 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002341BD25E60, 16 bytes long.
 Data: <p&#240;&#208; 4           > 70 F0 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002341BD25730, 16 bytes long.
 Data: <H&#240;&#208; 4           > 48 F0 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002341BD25FF0, 16 bytes long.
 Data: < &#240;&#208; 4           > 20 F0 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002341BD25F50, 16 bytes long.
 Data: <&#248;&#239;&#208; 4           > F8 EF D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002341BD20BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002341BD25BE0, 16 bytes long.
 Data: <&#208;&#239;&#208; 4           > D0 EF D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002341BD0EFD0, 320 bytes long.
 Data: <&#224;[&#210; 4   &#240; &#210; 4   > E0 5B D2 1B 34 02 00 00 F0 0B D2 1B 34 02 00 00 
{273} normal block at 0x000002341BD25A50, 16 bytes long.
 Data: < g&#210; 4           > 00 67 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002341BD25E10, 16 bytes long.
 Data: <&#216;f&#210; 4           > D8 66 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002341BD20B90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002341BD26450, 16 bytes long.
 Data: <&#176;f&#210; 4           > B0 66 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002341BD20710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002341BD261D0, 16 bytes long.
 Data: <&#248;e&#210; 4           > F8 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002341BD26180, 16 bytes long.
 Data: <&#208;e&#210; 4           > D0 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002341BD25DC0, 16 bytes long.
 Data: <&#168;e&#210; 4           > A8 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002341BD25D20, 16 bytes long.
 Data: < e&#210; 4           > 80 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002341BD255A0, 16 bytes long.
 Data: <Xe&#210; 4           > 58 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002341BD25A00, 16 bytes long.
 Data: <0e&#210; 4           > 30 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002341BD26270, 16 bytes long.
 Data: <&#224;L&#210; 4           > E0 4C D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002341BD24CE0, 40 bytes long.
 Data: <pb&#210; 4   &#192;&#171;&#169; 4   > 70 62 D2 1B 34 02 00 00 C0 AB A9 1D 34 02 00 00 
{259} normal block at 0x000002341BD26310, 16 bytes long.
 Data: < e&#210; 4           > 10 65 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002341BD262C0, 16 bytes long.
 Data: <&#232;d&#210; 4           > E8 64 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002341BD208F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002341BD25AA0, 16 bytes long.
 Data: <&#192;d&#210; 4           > C0 64 D2 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002341BD264C0, 992 bytes long.
 Data: <&#160;Z&#210; 4   &#240; &#210; 4   > A0 5A D2 1B 34 02 00 00 F0 08 D2 1B 34 02 00 00 
{91} normal block at 0x000002341BD21310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002341BD1D900, 16 bytes long.
 Data: < &#227;&#208; 4           > 80 E3 D0 1B 34 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002341BD0E380, 40 bytes long.
 Data: < &#217;&#209; 4     &#210; 4   > 00 D9 D1 1B 34 02 00 00 10 13 D2 1B 34 02 00 00 
{68} normal block at 0x000002341BD1DCC0, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002341BD1D040, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002341BD1D950, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002341BD1D720, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002341BD1DD10, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002341BD1D4F0, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002341BD1DC20, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002341BD1DBD0, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002341BD1D810, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002341BD1D450, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra