Task 38615102

Name hif2a_2_A18_A22_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND1904_0
Workunit 31567409
Created 17 Apr 2026, 16:40:11 UTC
Sent 17 Apr 2026, 16:40:12 UTC
Report deadline 22 Apr 2026, 16:40:12 UTC
Received 17 Apr 2026, 23:31:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639302
Run time 3 hours 6 min 20 sec
CPU time 2 hours 48 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,739.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.87 MB
Peak swap size 6.49 GB
Peak disk usage 3.88 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:25:38 (17100): wrapper (7.9.26016): starting
22:25:38 (17100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
22:25:39 (17100): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:25:39 (17100): 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
01:30:55 (17100): C:/Windows/system32/cmd.exe exited; CPU time 10102.875000
01:30:55 (17100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 160871499 bytes.
Dumping objects ->
{3835276} normal block at 0x0000022BBE3C08B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000022BBE3C13A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x0000022BBE3C0C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000022BBE3C1170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000022BBE3C1640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000022BBE46BC50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835188} normal block at 0x0000022BBC9372D0, 8 bytes long.
 Data: <  &#145;&#188;+   > 00 00 91 BC 2B 02 00 00 
{3833947} normal block at 0x0000022BBC937140, 8 bytes long.
 Data: <PjP&#190;+   > 50 6A 50 BE 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000022BBC9411D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BBC92AB60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000022BBC942300, 16 bytes long.
 Data: < 8&#148;&#188;+           > 08 38 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022BBC942DA0, 16 bytes long.
 Data: <&#224;7&#148;&#188;+           > E0 37 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BBC93D660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000022BBC9422B0, 16 bytes long.
 Data: <&#184;7&#148;&#188;+           > B8 37 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022BBC942800, 16 bytes long.
 Data: < 7&#148;&#188;+           > 90 37 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BBC942D50, 16 bytes long.
 Data: <h7&#148;&#188;+           > 68 37 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BBC942B20, 16 bytes long.
 Data: <@7&#148;&#188;+           > 40 37 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BBC93B950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000022BBC9421C0, 16 bytes long.
 Data: < &#198;&#147;&#188;+           > 18 C6 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022BBC93D1E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000022BBC942440, 16 bytes long.
 Data: <&#240;&#197;&#147;&#188;+           > F0 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022BBC943070, 16 bytes long.
 Data: <&#200;&#197;&#147;&#188;+           > C8 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022BBC942F80, 16 bytes long.
 Data: <&#160;&#197;&#147;&#188;+           > A0 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BBC942D00, 16 bytes long.
 Data: <x&#197;&#147;&#188;+           > 78 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BBC942580, 16 bytes long.
 Data: <P&#197;&#147;&#188;+           > 50 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022BBC943020, 16 bytes long.
 Data: <(&#197;&#147;&#188;+           > 28 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BBC93CB80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000022BBC942F30, 16 bytes long.
 Data: < &#197;&#147;&#188;+           > 00 C5 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BBC93C500, 320 bytes long.
 Data: <0/&#148;&#188;+    &#203;&#147;&#188;+   > 30 2F 94 BC 2B 02 00 00 80 CB 93 BC 2B 02 00 00 
{269} normal block at 0x0000022BBC9429E0, 16 bytes long.
 Data: < 7&#148;&#188;+           > 20 37 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BBC9423F0, 16 bytes long.
 Data: <&#248;6&#148;&#188;+           > F8 36 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BBC93D0C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000022BBC942940, 16 bytes long.
 Data: <&#208;6&#148;&#188;+           > D0 36 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022BBC93CE20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000022BBC942CB0, 16 bytes long.
 Data: < 6&#148;&#188;+           > 18 36 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022BBC942990, 16 bytes long.
 Data: <&#240;5&#148;&#188;+           > F0 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022BBC9428F0, 16 bytes long.
 Data: <&#200;5&#148;&#188;+           > C8 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BBC942850, 16 bytes long.
 Data: <&#160;5&#148;&#188;+           > A0 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022BBC942530, 16 bytes long.
 Data: <x5&#148;&#188;+           > 78 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022BBC9428A0, 16 bytes long.
 Data: <P5&#148;&#188;+           > 50 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022BBC942C60, 16 bytes long.
 Data: <&#176;&#182;&#147;&#188;+           > B0 B6 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022BBC93B6B0, 40 bytes long.
 Data: <`,&#148;&#188;+   P&#188;F&#190;+   > 60 2C 94 BC 2B 02 00 00 50 BC 46 BE 2B 02 00 00 
{255} normal block at 0x0000022BBC942170, 16 bytes long.
 Data: <05&#148;&#188;+           > 30 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022BBC942BC0, 16 bytes long.
 Data: < 5&#148;&#188;+           > 08 35 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000022BBC93C820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000022BBC942A80, 16 bytes long.
 Data: <&#224;4&#148;&#188;+           > E0 34 94 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000022BBC9434E0, 992 bytes long.
 Data: < *&#148;&#188;+    &#200;&#147;&#188;+   > 80 2A 94 BC 2B 02 00 00 20 C8 93 BC 2B 02 00 00 
{87} normal block at 0x0000022BBC93CBE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000022BBC937320, 16 bytes long.
 Data: <&#160;&#179;&#147;&#188;+           > A0 B3 93 BC 2B 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000022BBC93B3A0, 40 bytes long.
 Data: < s&#147;&#188;+   &#224;&#203;&#147;&#188;+   > 20 73 93 BC 2B 02 00 00 E0 CB 93 BC 2B 02 00 00 
{64} normal block at 0x0000022BBC937000, 16 bytes long.
 Data: < &#234;O &#247;           > 80 EA 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BBC936970, 16 bytes long.
 Data: <@&#233;O &#247;           > 40 E9 4F 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BBC936920, 16 bytes long.
 Data: <&#248;WL &#247;           > F8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022BBC936880, 16 bytes long.
 Data: <&#216;WL &#247;           > D8 57 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022BBC9371E0, 16 bytes long.
 Data: <P L &#247;           > 50 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022BBC936C40, 16 bytes long.
 Data: <0 L &#247;           > 30 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022BBC9367E0, 16 bytes long.
 Data: <&#224; L &#247;           > E0 02 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022BBC936BF0, 16 bytes long.
 Data: <  L &#247;           > 10 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022BBC936CE0, 16 bytes long.
 Data: <p L &#247;           > 70 04 4C 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000022BBC936A60, 16 bytes long.
 Data: < &#192;J &#247;           > 18 C0 4A 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra