Task 38615245

Name hif2a_2_A32_A13_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND7449_0
Workunit 31567547
Created 17 Apr 2026, 16:47:52 UTC
Sent 17 Apr 2026, 16:51:58 UTC
Report deadline 22 Apr 2026, 16:51:58 UTC
Received 17 Apr 2026, 21:53:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 2 hours 30 min 36 sec
CPU time 2 hours 30 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 408.45 MB
Peak swap size 3.42 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:23:47 (5912): wrapper (7.9.26016): starting
21:23:47 (5912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
21:23:48 (5912): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:23:48 (5912): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
23:53:02 (5912): C:/Windows/system32/cmd.exe exited; CPU time 9036.531250
23:53:02 (5912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 105749845 bytes.
Dumping objects ->
{3835241} normal block at 0x000001C7D2E61350, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001C7D2E617B0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001C7D2E619E0, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001C7D2E613C0, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001C7D2E60BE0, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001C7D2F0C710, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001C7D3024B60, 160 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) : {3835152} normal block at 0x000001C7D1317680, 8 bytes long.
 Data: <  &#207;&#210;&#199;   > 00 00 CF D2 C7 01 00 00 
{3834548} normal block at 0x000001C7D3024620, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001C7D1317040, 8 bytes long.
 Data: <&#224;Z&#230;&#210;&#199;   > E0 5A E6 D2 C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C7D13220A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7D1306300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C7D13238B0, 16 bytes long.
 Data: <HC2&#209;&#199;           > 48 43 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C7D1323090, 16 bytes long.
 Data: < C2&#209;&#199;           > 20 43 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7D131C1D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C7D1322EB0, 16 bytes long.
 Data: <&#248;B2&#209;&#199;           > F8 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7D1323E00, 16 bytes long.
 Data: <&#208;B2&#209;&#199;           > D0 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7D1323DB0, 16 bytes long.
 Data: <&#168;B2&#209;&#199;           > A8 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7D13235E0, 16 bytes long.
 Data: < B2&#209;&#199;           > 80 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7D131DD00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C7D1323C70, 16 bytes long.
 Data: < b0&#209;&#199;           > 98 62 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7D131C230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C7D1323BD0, 16 bytes long.
 Data: <pb0&#209;&#199;           > 70 62 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7D1323590, 16 bytes long.
 Data: <Hb0&#209;&#199;           > 48 62 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C7D1323040, 16 bytes long.
 Data: < b0&#209;&#199;           > 20 62 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7D1323C20, 16 bytes long.
 Data: <&#248;a0&#209;&#199;           > F8 61 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C7D1323D60, 16 bytes long.
 Data: <&#208;a0&#209;&#199;           > D0 61 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7D1323B80, 16 bytes long.
 Data: <&#168;a0&#209;&#199;           > A8 61 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C7D131C350, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C7D1322FF0, 16 bytes long.
 Data: < a0&#209;&#199;           > 80 61 30 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7D1306180, 320 bytes long.
 Data: <&#240;/2&#209;&#199;   P&#195;1&#209;&#199;   > F0 2F 32 D1 C7 01 00 00 50 C3 31 D1 C7 01 00 00 
{271} normal block at 0x000001C7D13234F0, 16 bytes long.
 Data: <`B2&#209;&#199;           > 60 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C7D13234A0, 16 bytes long.
 Data: <8B2&#209;&#199;           > 38 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7D131BE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C7D1323220, 16 bytes long.
 Data: < B2&#209;&#199;           > 10 42 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C7D131C5F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C7D1323B30, 16 bytes long.
 Data: <XA2&#209;&#199;           > 58 41 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C7D13239F0, 16 bytes long.
 Data: <0A2&#209;&#199;           > 30 41 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C7D1323720, 16 bytes long.
 Data: < A2&#209;&#199;           > 08 41 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7D1323540, 16 bytes long.
 Data: <&#224;@2&#209;&#199;           > E0 40 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C7D1323180, 16 bytes long.
 Data: <&#184;@2&#209;&#199;           > B8 40 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C7D1323130, 16 bytes long.
 Data: < @2&#209;&#199;           > 90 40 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C7D1323900, 16 bytes long.
 Data: < &#227;1&#209;&#199;           > 20 E3 31 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C7D131E320, 40 bytes long.
 Data: < 92&#209;&#199;    &#199;&#240;&#210;&#199;   > 00 39 32 D1 C7 01 00 00 10 C7 F0 D2 C7 01 00 00 
{257} normal block at 0x000001C7D1323D10, 16 bytes long.
 Data: <p@2&#209;&#199;           > 70 40 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C7D1323AE0, 16 bytes long.
 Data: <H@2&#209;&#199;           > 48 40 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C7D131C950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C7D1323680, 16 bytes long.
 Data: < @2&#209;&#199;           > 20 40 32 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C7D1324020, 992 bytes long.
 Data: < 62&#209;&#199;   P&#201;1&#209;&#199;   > 80 36 32 D1 C7 01 00 00 50 C9 31 D1 C7 01 00 00 
{89} normal block at 0x000001C7D131C410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C7D1317630, 16 bytes long.
 Data: < &#224;1&#209;&#199;           > 80 E0 31 D1 C7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C7D131E080, 40 bytes long.
 Data: <0v1&#209;&#199;    &#196;1&#209;&#199;   > 30 76 31 D1 C7 01 00 00 10 C4 31 D1 C7 01 00 00 
{66} normal block at 0x000001C7D1317360, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C7D13173B0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C7D13179F0, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C7D1317C70, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C7D13170E0, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C7D1317720, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C7D13172C0, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C7D1316F50, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C7D1317C20, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C7D13174A0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra