Task 38623556

Name hif2a_2_A39_A17_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND3137_0
Workunit 31574147
Created 21 Apr 2026, 16:12:30 UTC
Sent 21 Apr 2026, 16:12:34 UTC
Report deadline 26 Apr 2026, 16:12:34 UTC
Received 21 Apr 2026, 21:22:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602704
Run time 5 hours 9 min 54 sec
CPU time 5 hours 9 min 54 sec
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 423.95 MB
Peak swap size 4.88 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:13:39 (40868): wrapper (7.9.26016): starting
18:13:39 (40868): 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
18:13:40 (40868): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:13:40 (40868): 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
23:21:58 (40868): C:/Windows/system32/cmd.exe exited; CPU time 18594.859375
23:21:58 (40868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 238136063 bytes.
Dumping objects ->
{3835234} normal block at 0x0000011C9E3F4930, 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 0x0000011CA0160BA0, 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 0x0000011CA0161620, 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 0x0000011CA0161380, 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 0x0000011CA01615C0, 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 0x0000011C9E3F4EE0, 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 0x0000011CA012ED60, 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 0x0000011C9E3ED240, 8 bytes long.
 Data: <  &#140;&#158;    > 00 00 8C 9E 1C 01 00 00 
{3834540} normal block at 0x0000011CA012E7E0, 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 0x0000011C9E3ED100, 8 bytes long.
 Data: <&#192;&#215;=&#158;    > C0 D7 3D 9E 1C 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000011C9E3E1CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000011C9E3DF540, 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 0x0000011C9E3F5490, 16 bytes long.
 Data: <&#216;f?&#158;            > D8 66 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000011C9E3F5800, 16 bytes long.
 Data: <&#176;f?&#158;            > B0 66 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011C9E3F1040, 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 0x0000011C9E3F6250, 16 bytes long.
 Data: < f?&#158;            > 88 66 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011C9E3F57B0, 16 bytes long.
 Data: <`f?&#158;            > 60 66 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011C9E3F5710, 16 bytes long.
 Data: <8f?&#158;            > 38 66 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011C9E3F6200, 16 bytes long.
 Data: < f?&#158;            > 10 66 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011C9E3F4C40, 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 0x0000011C9E3F6110, 16 bytes long.
 Data: <  >&#158;            > 08 02 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011C9E3F17C0, 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 0x0000011C9E3F6070, 16 bytes long.
 Data: <&#224; >&#158;            > E0 01 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011C9E3F60C0, 16 bytes long.
 Data: <&#184; >&#158;            > B8 01 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011C9E3F5FD0, 16 bytes long.
 Data: <  >&#158;            > 90 01 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011C9E3F61B0, 16 bytes long.
 Data: <h >&#158;            > 68 01 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011C9E3F55D0, 16 bytes long.
 Data: <@ >&#158;            > 40 01 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011C9E3F56C0, 16 bytes long.
 Data: <  >&#158;            > 18 01 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011C9E3F0980, 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 0x0000011C9E3F5AD0, 16 bytes long.
 Data: <&#240; >&#158;            > F0 00 3E 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011C9E3E00F0, 320 bytes long.
 Data: <&#208;Z?&#158;     	?&#158;    > D0 5A 3F 9E 1C 01 00 00 80 09 3F 9E 1C 01 00 00 
{274} normal block at 0x0000011C9E3F62A0, 16 bytes long.
 Data: <&#240;e?&#158;            > F0 65 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000011C9E3F6340, 16 bytes long.
 Data: <&#200;e?&#158;            > C8 65 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011C9E3F16A0, 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 0x0000011C9E3F6020, 16 bytes long.
 Data: <&#160;e?&#158;            > A0 65 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011C9E3F0C20, 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 0x0000011C9E3F5F80, 16 bytes long.
 Data: <&#232;d?&#158;            > E8 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011C9E3F5760, 16 bytes long.
 Data: <&#192;d?&#158;            > C0 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011C9E3F5D50, 16 bytes long.
 Data: < d?&#158;            > 98 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011C9E3F5EE0, 16 bytes long.
 Data: <pd?&#158;            > 70 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011C9E3F59E0, 16 bytes long.
 Data: <Hd?&#158;            > 48 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011C9E3F5BC0, 16 bytes long.
 Data: < d?&#158;            > 20 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011C9E3F5E90, 16 bytes long.
 Data: < J?&#158;            > 10 4A 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011C9E3F4A10, 40 bytes long.
 Data: < ^?&#158;    &#224;N?&#158;    > 90 5E 3F 9E 1C 01 00 00 E0 4E 3F 9E 1C 01 00 00 
{260} normal block at 0x0000011C9E3F58F0, 16 bytes long.
 Data: < d?&#158;            > 00 64 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000011C9E3F5E40, 16 bytes long.
 Data: <&#216;c?&#158;            > D8 63 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011C9E3F1340, 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 0x0000011C9E3F5CB0, 16 bytes long.
 Data: <&#176;c?&#158;            > B0 63 3F 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000011C9E3F63B0, 992 bytes long.
 Data: <&#176;\?&#158;    @ ?&#158;    > B0 5C 3F 9E 1C 01 00 00 40 13 3F 9E 1C 01 00 00 
{92} normal block at 0x0000011C9E3F11C0, 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 0x0000011C9E3ED830, 16 bytes long.
 Data: <&#176;&#229;=&#158;            > B0 E5 3D 9E 1C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000011C9E3DE5B0, 40 bytes long.
 Data: <0&#216;>&#158;    &#192; ?&#158;    > 30 D8 3E 9E 1C 01 00 00 C0 11 3F 9E 1C 01 00 00 
{69} normal block at 0x0000011C9E3ED060, 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 0x0000011C9E3ED3D0, 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 0x0000011C9E3ED2E0, 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 0x0000011C9E3ECFC0, 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 0x0000011C9E3EDA10, 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 0x0000011C9E3ED9C0, 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 0x0000011C9E3ECF70, 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 0x0000011C9E3ED8D0, 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 0x0000011C9E3ED1A0, 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 0x0000011C9E3EDC40, 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