Task 38607811

Name hif2a_A20_A33_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND4315_0
Workunit 31561249
Created 14 Apr 2026, 13:57:15 UTC
Sent 14 Apr 2026, 13:57:18 UTC
Report deadline 19 Apr 2026, 13:57:18 UTC
Received 14 Apr 2026, 15:34:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 37 min 1 sec
CPU time 1 hours 37 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.39 MB
Peak swap size 12.97 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
15:57:53 (11556): wrapper (7.9.26016): starting
15:57:53 (11556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
15:57:54 (11556): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:57:54 (11556): 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\5\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\5\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
17:34:05 (11556): C:/Windows/system32/cmd.exe exited; CPU time 5864.156250
17:34:05 (11556): 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: 82383037 bytes.
Dumping objects ->
{3835629} normal block at 0x000001A393FD7E70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001A393FD80A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001A393FD82D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001A393FD8260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001A393FD7E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001A395CB7500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001A395CD0110, 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) : {3835540} normal block at 0x000001A393FCEF00, 8 bytes long.
 Data: <  &#246;&#147;&#163;   > 00 00 F6 93 A3 01 00 00 
{3834716} normal block at 0x000001A395CD05E0, 102 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 0x000001A393FCF720, 8 bytes long.
 Data: <pP&#212;&#149;&#163;   > 70 50 D4 95 A3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A393FC33B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A393FC37A0, 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 0x000001A393FD7860, 16 bytes long.
 Data: <H|&#253;&#147;&#163;           > 48 7C FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A393FD74A0, 16 bytes long.
 Data: < |&#253;&#147;&#163;           > 20 7C FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A393FD2EA0, 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 0x000001A393FD7450, 16 bytes long.
 Data: <&#248;{&#253;&#147;&#163;           > F8 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A393FD6BE0, 16 bytes long.
 Data: <&#208;{&#253;&#147;&#163;           > D0 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A393FD7810, 16 bytes long.
 Data: <&#168;{&#253;&#147;&#163;           > A8 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A393FD6C30, 16 bytes long.
 Data: < {&#253;&#147;&#163;           > 80 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A393FD8340, 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 0x000001A393FD6F00, 16 bytes long.
 Data: <&#168;&&#253;&#147;&#163;           > A8 26 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A393FD2F00, 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 0x000001A393FD7220, 16 bytes long.
 Data: < &&#253;&#147;&#163;           > 80 26 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A393FD6AF0, 16 bytes long.
 Data: <X&&#253;&#147;&#163;           > 58 26 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A393FD69B0, 16 bytes long.
 Data: <0&&#253;&#147;&#163;           > 30 26 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A393FD7360, 16 bytes long.
 Data: < &&#253;&#147;&#163;           > 08 26 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A393FD6E10, 16 bytes long.
 Data: <&#224;%&#253;&#147;&#163;           > E0 25 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A393FD6960, 16 bytes long.
 Data: <&#184;%&#253;&#147;&#163;           > B8 25 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A393FD35C0, 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 0x000001A393FD7310, 16 bytes long.
 Data: < %&#253;&#147;&#163;           > 90 25 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A393FD2590, 320 bytes long.
 Data: < s&#253;&#147;&#163;   &#192;5&#253;&#147;&#163;   > 10 73 FD 93 A3 01 00 00 C0 35 FD 93 A3 01 00 00 
{273} normal block at 0x000001A393FD6B90, 16 bytes long.
 Data: <`{&#253;&#147;&#163;           > 60 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A393FD6FA0, 16 bytes long.
 Data: <8{&#253;&#147;&#163;           > 38 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A393FD3800, 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 0x000001A393FD73B0, 16 bytes long.
 Data: < {&#253;&#147;&#163;           > 10 7B FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A393FD2D80, 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 0x000001A393FD7720, 16 bytes long.
 Data: <Xz&#253;&#147;&#163;           > 58 7A FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A393FD78B0, 16 bytes long.
 Data: <0z&#253;&#147;&#163;           > 30 7A FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A393FD75E0, 16 bytes long.
 Data: < z&#253;&#147;&#163;           > 08 7A FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A393FD71D0, 16 bytes long.
 Data: <&#224;y&#253;&#147;&#163;           > E0 79 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A393FD7040, 16 bytes long.
 Data: <&#184;y&#253;&#147;&#163;           > B8 79 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A393FD76D0, 16 bytes long.
 Data: < y&#253;&#147;&#163;           > 90 79 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A393FD7180, 16 bytes long.
 Data: <p&#194;&#251;&#147;&#163;           > 70 C2 FB 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A393FBC270, 40 bytes long.
 Data: < q&#253;&#147;&#163;    u&#203;&#149;&#163;   > 80 71 FD 93 A3 01 00 00 00 75 CB 95 A3 01 00 00 
{259} normal block at 0x000001A393FD7680, 16 bytes long.
 Data: <py&#253;&#147;&#163;           > 70 79 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A393FD6B40, 16 bytes long.
 Data: <Hy&#253;&#147;&#163;           > 48 79 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A393FD34A0, 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 0x000001A393FD6DC0, 16 bytes long.
 Data: < y&#253;&#147;&#163;           > 20 79 FD 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A393FD7920, 992 bytes long.
 Data: <&#192;m&#253;&#147;&#163;   &#160;4&#253;&#147;&#163;   > C0 6D FD 93 A3 01 00 00 A0 34 FD 93 A3 01 00 00 
{91} normal block at 0x000001A393FD3740, 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 0x000001A393FCF680, 16 bytes long.
 Data: <  &#252;&#147;&#163;           > 00 18 FC 93 A3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A393FC1800, 40 bytes long.
 Data: < &#246;&#252;&#147;&#163;   @7&#253;&#147;&#163;   > 80 F6 FC 93 A3 01 00 00 40 37 FD 93 A3 01 00 00 
{68} normal block at 0x000001A393FCF1D0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A393FCFDB0, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A393FCF130, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A393FCF450, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A393FCF0E0, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A393FCEFA0, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A393FCF810, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A393FCF4A0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A393FCF400, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A393FCF630, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra