Task 38623108

Name hif2a_2_A39_A17_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND3137_0
Workunit 31573773
Created 21 Apr 2026, 5:44:33 UTC
Sent 21 Apr 2026, 5:44:46 UTC
Report deadline 26 Apr 2026, 5:44:46 UTC
Received 21 Apr 2026, 10:59:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602704
Run time 5 hours 14 min
CPU time 5 hours 14 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,992.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 411.46 MB
Peak swap size 4.87 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:46:00 (33028): wrapper (7.9.26016): starting
07:46:00 (33028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
07:46:02 (33028): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:46:02 (33028): 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 'D:\BOINC\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 'D:\BOINC\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
12:58:44 (33028): C:/Windows/system32/cmd.exe exited; CPU time 18840.875000
12:58:44 (33028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 262018673 bytes.
Dumping objects ->
{3835234} normal block at 0x000001D6D8534E50, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835223} normal block at 0x000001D6DA140440, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835212} normal block at 0x000001D6DA13FDE0, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835201} normal block at 0x000001D6DA13FAE0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x000001D6DA13FF60, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835159} normal block at 0x000001D6D8534C90, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835148} normal block at 0x000001D6DA10E520, 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) : {3835145} normal block at 0x000001D6D852D1D0, 8 bytes long.
 Data: <  &#130;&#216;&#214;   > 00 00 82 D8 D6 01 00 00 
{3834540} normal block at 0x000001D6DA10E9F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D6D852D0E0, 8 bytes long.
 Data: <&#192;&#215;Q&#216;&#214;   > C0 D7 51 D8 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D6D8520E30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D6D8522240, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001D6D8536190, 16 bytes long.
 Data: <&#184;fS&#216;&#214;           > B8 66 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D6D85356F0, 16 bytes long.
 Data: < fS&#216;&#214;           > 90 66 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D6D85313E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001D6D8535DD0, 16 bytes long.
 Data: <hfS&#216;&#214;           > 68 66 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D6D85356A0, 16 bytes long.
 Data: <@fS&#216;&#214;           > 40 66 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D6D8535D30, 16 bytes long.
 Data: < fS&#216;&#214;           > 18 66 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D6D8535470, 16 bytes long.
 Data: <&#240;eS&#216;&#214;           > F0 65 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D6D8534B40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001D6D8535600, 16 bytes long.
 Data: < &#243;Q&#216;&#214;           > 18 F3 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D6D8530EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001D6D85361E0, 16 bytes long.
 Data: <&#240;&#242;Q&#216;&#214;           > F0 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D6D8536140, 16 bytes long.
 Data: <&#200;&#242;Q&#216;&#214;           > C8 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D6D8535B00, 16 bytes long.
 Data: <&#160;&#242;Q&#216;&#214;           > A0 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D6D8535A60, 16 bytes long.
 Data: <x&#242;Q&#216;&#214;           > 78 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D6D8535420, 16 bytes long.
 Data: <P&#242;Q&#216;&#214;           > 50 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D6D8535C90, 16 bytes long.
 Data: <(&#242;Q&#216;&#214;           > 28 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D6D85312C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D6D8535830, 16 bytes long.
 Data: < &#242;Q&#216;&#214;           > 00 F2 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D6D851F200, 320 bytes long.
 Data: <0XS&#216;&#214;   &#192; S&#216;&#214;   > 30 58 53 D8 D6 01 00 00 C0 12 53 D8 D6 01 00 00 
{274} normal block at 0x000001D6D8536320, 16 bytes long.
 Data: <&#208;eS&#216;&#214;           > D0 65 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D6D85362D0, 16 bytes long.
 Data: <&#168;eS&#216;&#214;           > A8 65 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D6D8530E40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001D6D8535970, 16 bytes long.
 Data: < eS&#216;&#214;           > 80 65 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D6D8531560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001D6D8535FB0, 16 bytes long.
 Data: <&#200;dS&#216;&#214;           > C8 64 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D6D8535A10, 16 bytes long.
 Data: <&#160;dS&#216;&#214;           > A0 64 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D6D8535920, 16 bytes long.
 Data: <xdS&#216;&#214;           > 78 64 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D6D8536050, 16 bytes long.
 Data: <PdS&#216;&#214;           > 50 64 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D6D8535650, 16 bytes long.
 Data: <(dS&#216;&#214;           > 28 64 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D6D8535CE0, 16 bytes long.
 Data: < dS&#216;&#214;           > 00 64 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D6D85358D0, 16 bytes long.
 Data: < MS&#216;&#214;           > 00 4D 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D6D8534D00, 40 bytes long.
 Data: <&#208;XS&#216;&#214;    LS&#216;&#214;   > D0 58 53 D8 D6 01 00 00 90 4C 53 D8 D6 01 00 00 
{260} normal block at 0x000001D6D85360A0, 16 bytes long.
 Data: <&#224;cS&#216;&#214;           > E0 63 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D6D8536280, 16 bytes long.
 Data: <&#184;cS&#216;&#214;           > B8 63 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D6D8530A20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001D6D85353D0, 16 bytes long.
 Data: < cS&#216;&#214;           > 90 63 53 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D6D8536390, 992 bytes long.
 Data: <&#208;SS&#216;&#214;     S&#216;&#214;   > D0 53 53 D8 D6 01 00 00 20 0A 53 D8 D6 01 00 00 
{92} normal block at 0x000001D6D8530DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001D6D852D090, 16 bytes long.
 Data: < &#238;Q&#216;&#214;           > 90 EE 51 D8 D6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D6D851EE90, 40 bytes long.
 Data: < &#208;R&#216;&#214;   &#224; S&#216;&#214;   > 90 D0 52 D8 D6 01 00 00 E0 0D 53 D8 D6 01 00 00 
{69} normal block at 0x000001D6D852D180, 16 bytes long.
 Data: < &#234;[&#154;&#247;           > 80 EA 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D6D852D4A0, 16 bytes long.
 Data: <@&#233;[&#154;&#247;           > 40 E9 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D6D852DD10, 16 bytes long.
 Data: <&#248;WX&#154;&#247;           > F8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D6D852D310, 16 bytes long.
 Data: <&#216;WX&#154;&#247;           > D8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D6D852DBD0, 16 bytes long.
 Data: <P X&#154;&#247;           > 50 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D6D852CFF0, 16 bytes long.
 Data: <0 X&#154;&#247;           > 30 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D6D852D540, 16 bytes long.
 Data: <&#224; X&#154;&#247;           > E0 02 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D6D852CF50, 16 bytes long.
 Data: <  X&#154;&#247;           > 10 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D6D852D9A0, 16 bytes long.
 Data: <p X&#154;&#247;           > 70 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D6D852DA90, 16 bytes long.
 Data: < &#192;V&#154;&#247;           > 18 C0 56 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra