Task 38625122

Name hif2a_2_A29_A11_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND5193_0
Workunit 31575414
Created 23 Apr 2026, 9:13:22 UTC
Sent 23 Apr 2026, 9:13:31 UTC
Report deadline 28 Apr 2026, 9:13:31 UTC
Received 23 Apr 2026, 11:09:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 1 hours 54 min 41 sec
CPU time 1 hours 33 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 40,330.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.65 MB
Peak swap size 5.05 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:14:27 (2520): wrapper (7.9.26016): starting
05:14:27 (2520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
05:14:29 (2520): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:14:29 (2520): 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
07:08:50 (2520): C:/Windows/system32/cmd.exe exited; CPU time 5585.875000
07:08:50 (2520): 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: 128728033 bytes.
Dumping objects ->
{3835576} normal block at 0x000001EEE1954D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000001EEE1955790, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001EEDFC05700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x000001EEDFC055B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x000001EEDFC05BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000001EEE18C7E80, 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) : {3835488} normal block at 0x000001EEDFBFE0F0, 8 bytes long.
 Data: <   &#224;&#238;   > 00 00 07 E0 EE 01 00 00 
{3833961} normal block at 0x000001EEDFBFD830, 8 bytes long.
 Data: <&#208;&#219;&#190;&#223;&#238;   > D0 DB BE DF EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EEDFBF1240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EEDFBF21D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001EEDFC06AB0, 16 bytes long.
 Data: <8t&#192;&#223;&#238;           > 38 74 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EEDFC06A60, 16 bytes long.
 Data: < t&#192;&#223;&#238;           > 10 74 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EEDFC00520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001EEDFC06510, 16 bytes long.
 Data: <&#232;s&#192;&#223;&#238;           > E8 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEDFC062E0, 16 bytes long.
 Data: <&#192;s&#192;&#223;&#238;           > C0 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEDFC067E0, 16 bytes long.
 Data: < s&#192;&#223;&#238;           > 98 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEDFC061F0, 16 bytes long.
 Data: <ps&#192;&#223;&#238;           > 70 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEDFC05B60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001EEDFC06920, 16 bytes long.
 Data: <(&#247;&#190;&#223;&#238;           > 28 F7 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EEDFBFFCE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001EEDFC061A0, 16 bytes long.
 Data: < &#247;&#190;&#223;&#238;           > 00 F7 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EEDFC07050, 16 bytes long.
 Data: <&#216;&#246;&#190;&#223;&#238;           > D8 F6 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEDFC06740, 16 bytes long.
 Data: <&#176;&#246;&#190;&#223;&#238;           > B0 F6 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEDFC06CE0, 16 bytes long.
 Data: < &#246;&#190;&#223;&#238;           > 88 F6 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEDFC065B0, 16 bytes long.
 Data: <`&#246;&#190;&#223;&#238;           > 60 F6 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEDFC06600, 16 bytes long.
 Data: <8&#246;&#190;&#223;&#238;           > 38 F6 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEDFC00160, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001EEDFC06470, 16 bytes long.
 Data: < &#246;&#190;&#223;&#238;           > 10 F6 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEDFBEF610, 320 bytes long.
 Data: <pd&#192;&#223;&#238;   ` &#192;&#223;&#238;   > 70 64 C0 DF EE 01 00 00 60 01 C0 DF EE 01 00 00 
{276} normal block at 0x000001EEDFC069C0, 16 bytes long.
 Data: <Ps&#192;&#223;&#238;           > 50 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEDFC06A10, 16 bytes long.
 Data: <(s&#192;&#223;&#238;           > 28 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EEDFBFFC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001EEDFC06F10, 16 bytes long.
 Data: < s&#192;&#223;&#238;           > 00 73 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EEDFBFFEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001EEDFC066F0, 16 bytes long.
 Data: <Hr&#192;&#223;&#238;           > 48 72 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEDFC063D0, 16 bytes long.
 Data: < r&#192;&#223;&#238;           > 20 72 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEDFC064C0, 16 bytes long.
 Data: <&#248;q&#192;&#223;&#238;           > F8 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEDFC06880, 16 bytes long.
 Data: <&#208;q&#192;&#223;&#238;           > D0 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEDFC06BF0, 16 bytes long.
 Data: <&#168;q&#192;&#223;&#238;           > A8 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEDFC06290, 16 bytes long.
 Data: < q&#192;&#223;&#238;           > 80 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEDFC06970, 16 bytes long.
 Data: <pW&#192;&#223;&#238;           > 70 57 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEDFC05770, 40 bytes long.
 Data: <pi&#192;&#223;&#238;    ~&#140;&#225;&#238;   > 70 69 C0 DF EE 01 00 00 80 7E 8C E1 EE 01 00 00 
{262} normal block at 0x000001EEDFC06560, 16 bytes long.
 Data: <`q&#192;&#223;&#238;           > 60 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEDFC06F60, 16 bytes long.
 Data: <8q&#192;&#223;&#238;           > 38 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EEDFBFFDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001EEDFC066A0, 16 bytes long.
 Data: < q&#192;&#223;&#238;           > 10 71 C0 DF EE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EEDFC07110, 992 bytes long.
 Data: <&#160;f&#192;&#223;&#238;   &#160;&#253;&#191;&#223;&#238;   > A0 66 C0 DF EE 01 00 00 A0 FD BF DF EE 01 00 00 
{94} normal block at 0x000001EEDFBFFA40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001EEDFBFDD80, 16 bytes long.
 Data: <&#192;&#233;&#190;&#223;&#238;           > C0 E9 BE DF EE 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001EEDFBEE9C0, 40 bytes long.
 Data: < &#221;&#191;&#223;&#238;   @&#250;&#191;&#223;&#238;   > 80 DD BF DF EE 01 00 00 40 FA BF DF EE 01 00 00 
{71} normal block at 0x000001EEDFBFDB50, 16 bytes long.
 Data: < &#234;u&#169;&#246;           > 80 EA 75 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EEDFBFDBF0, 16 bytes long.
 Data: <@&#233;u&#169;&#246;           > 40 E9 75 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EEDFBFE050, 16 bytes long.
 Data: <&#248;Wr&#169;&#246;           > F8 57 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEDFBFDAB0, 16 bytes long.
 Data: <&#216;Wr&#169;&#246;           > D8 57 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEDFBFE000, 16 bytes long.
 Data: <P r&#169;&#246;           > 50 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEDFBFDFB0, 16 bytes long.
 Data: <0 r&#169;&#246;           > 30 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEDFBFD920, 16 bytes long.
 Data: <&#224; r&#169;&#246;           > E0 02 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEDFBFE4B0, 16 bytes long.
 Data: <  r&#169;&#246;           > 10 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEDFBFDBA0, 16 bytes long.
 Data: <p r&#169;&#246;           > 70 04 72 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEDFBFDC90, 16 bytes long.
 Data: < &#192;p&#169;&#246;           > 18 C0 70 A9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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