Task 38618621

Name hif2a_2_A02_A17_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND3315_0
Workunit 31570081
Created 18 Apr 2026, 14:17:45 UTC
Sent 18 Apr 2026, 14:17:49 UTC
Report deadline 23 Apr 2026, 14:17:49 UTC
Received 19 Apr 2026, 6:48:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627984
Run time 3 hours 31 min 15 sec
CPU time 3 hours 31 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,104.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.12 MB
Peak swap size 14.02 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
06:29:16 (14380): wrapper (7.9.26016): starting
06:29:16 (14380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A17_0.pdb
QB_A02_A17_0.xml
QB_A02_A17.inpcrd
QB_A02_A17_input.yaml
QB_A02_A17.pdb
QB_A02_A17.prmtop
QB_A02_A17_sys.xml
run.bat
run.sh
06:29:18 (14380): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:29:18 (14380): 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\74\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\74\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
09:47:29 (14380): C:/Windows/system32/cmd.exe exited; CPU time 12675.765625
09:47:29 (14380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 165230383 bytes.
Dumping objects ->
{3835297} normal block at 0x0000020D75AF12F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000020D75AF1D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000020D75AF1D70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x0000020D75AF11A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000020D75AF1130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000020D75B9BE50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000020D75B9AD60, 180 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) : {3835208} normal block at 0x0000020D73E109E0, 8 bytes long.
 Data: <  &#220;s    > 00 00 DC 73 0D 02 00 00 
{3834567} normal block at 0x0000020D75B9A8B0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x0000020D73E10850, 8 bytes long.
 Data: <&#128;&#235;&#238;s    > 80 EB EE 73 0D 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000020D73E10E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020D73DFB680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000020D73E069C0, 16 bytes long.
 Data: <&#168;$&#225;s            > A8 24 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020D73E06560, 16 bytes long.
 Data: <&#128;$&#225;s            > 80 24 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020D73E0D2C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000020D73E06920, 16 bytes long.
 Data: <X$&#225;s            > 58 24 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020D73E06010, 16 bytes long.
 Data: <0$&#225;s            > 30 24 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020D73E064C0, 16 bytes long.
 Data: < $&#225;s            > 08 24 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020D73E06420, 16 bytes long.
 Data: <&#224;#&#225;s            > E0 23 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020D73E0AF20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000020D73E06B00, 16 bytes long.
 Data: <h&#171;&#223;s            > 68 AB DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020D73E0D800, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000020D73E061A0, 16 bytes long.
 Data: <@&#171;&#223;s            > 40 AB DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020D73E05CF0, 16 bytes long.
 Data: < &#171;&#223;s            > 18 AB DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020D73E06150, 16 bytes long.
 Data: <&#240;&#170;&#223;s            > F0 AA DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020D73E067E0, 16 bytes long.
 Data: <&#200;&#170;&#223;s            > C8 AA DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020D73E10CB0, 16 bytes long.
 Data: <&#160;&#170;&#223;s            > A0 AA DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020D73E10B70, 16 bytes long.
 Data: <x&#170;&#223;s            > 78 AA DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020D73E0CFC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000020D73E106C0, 16 bytes long.
 Data: <P&#170;&#223;s            > 50 AA DF 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020D73DFAA50, 320 bytes long.
 Data: <&#192; &#225;s    &#192;&#207;&#224;s    > C0 06 E1 73 0D 02 00 00 C0 CF E0 73 0D 02 00 00 
{267} normal block at 0x0000020D73E10C60, 16 bytes long.
 Data: <&#192;#&#225;s            > C0 23 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020D73E10670, 16 bytes long.
 Data: < #&#225;s            > 98 23 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020D73E0D7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000020D73E10B20, 16 bytes long.
 Data: <p#&#225;s            > 70 23 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020D73E0CBA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000020D73E10A80, 16 bytes long.
 Data: <&#184;"&#225;s            > B8 22 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020D73E10800, 16 bytes long.
 Data: <&#144;"&#225;s            > 90 22 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020D73E105D0, 16 bytes long.
 Data: <h"&#225;s            > 68 22 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020D73E10BC0, 16 bytes long.
 Data: <@"&#225;s            > 40 22 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020D73E10760, 16 bytes long.
 Data: < "&#225;s            > 18 22 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020D73E10A30, 16 bytes long.
 Data: <&#240;!&#225;s            > F0 21 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020D73E10710, 16 bytes long.
 Data: < &#172;&#224;s            > 10 AC E0 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020D73E0AC10, 40 bytes long.
 Data: <  &#225;s    P&#190; u    > 10 07 E1 73 0D 02 00 00 50 BE B9 75 0D 02 00 00 
{253} normal block at 0x0000020D73E107B0, 16 bytes long.
 Data: <&#208;!&#225;s            > D0 21 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020D73E108F0, 16 bytes long.
 Data: <&#168;!&#225;s            > A8 21 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020D73E0CCC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000020D73E10AD0, 16 bytes long.
 Data: <&#128;!&#225;s            > 80 21 E1 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000020D73E12180, 992 bytes long.
 Data: <&#208; &#225;s    &#192;&#204;&#224;s    > D0 0A E1 73 0D 02 00 00 C0 CC E0 73 0D 02 00 00 
{85} normal block at 0x0000020D73E0CC00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000020D73E066A0, 16 bytes long.
 Data: <p&#169;&#224;s            > 70 A9 E0 73 0D 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000020D73E0A970, 40 bytes long.
 Data: <&#160;f&#224;s     &#204;&#224;s    > A0 66 E0 73 0D 02 00 00 00 CC E0 73 0D 02 00 00 
{62} normal block at 0x0000020D73E05E30, 16 bytes long.
 Data: <&#128;&#234;&#203;&#219;&#247;           > 80 EA CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020D73E05CA0, 16 bytes long.
 Data: <@&#233;&#203;&#219;&#247;           > 40 E9 CB DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020D73E063D0, 16 bytes long.
 Data: <&#248;W&#200;&#219;&#247;           > F8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020D73E05ED0, 16 bytes long.
 Data: <&#216;W&#200;&#219;&#247;           > D8 57 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020D73E06AB0, 16 bytes long.
 Data: <P &#200;&#219;&#247;           > 50 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020D73E065B0, 16 bytes long.
 Data: <0 &#200;&#219;&#247;           > 30 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020D73E06A10, 16 bytes long.
 Data: <&#224; &#200;&#219;&#247;           > E0 02 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020D73E05F70, 16 bytes long.
 Data: <  &#200;&#219;&#247;           > 10 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020D73E06330, 16 bytes long.
 Data: <p &#200;&#219;&#247;           > 70 04 C8 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000020D73E05D90, 16 bytes long.
 Data: < &#192;&#198;&#219;&#247;           > 18 C0 C6 DB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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