Task 38621224

Name hif2a_2_A35_A24_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND7329_0
Workunit 31572116
Created 20 Apr 2026, 8:25:01 UTC
Sent 20 Apr 2026, 8:25:15 UTC
Report deadline 25 Apr 2026, 8:25:15 UTC
Received 20 Apr 2026, 11:36:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 3 hours 10 min 53 sec
CPU time 3 hours 14 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 435.91 MB
Peak swap size 9.64 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:26:17 (7032): wrapper (7.9.26016): starting
10:26:17 (7032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A24_0.pdb
QB_A35_A24_0.xml
QB_A35_A24.inpcrd
QB_A35_A24_input.yaml
QB_A35_A24.pdb
QB_A35_A24.prmtop
QB_A35_A24_sys.xml
run.bat
run.sh
10:26:18 (7032): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:26:18 (7032): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
13:35:32 (7032): C:/Windows/system32/cmd.exe exited; CPU time 11677.250000
13:35:32 (7032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 248837205 bytes.
Dumping objects ->
{3835685} normal block at 0x00000183A7B583F0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x00000183A7B58460, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x00000183A5E45940, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x00000183A5E45F60, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x00000183A5E45EF0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x00000183A7AFE5D0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x00000183A7B0B630, 195 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) : {3835596} normal block at 0x00000183A5E3E330, 8 bytes long.
 Data: <  &#225;&#165;&#131;   > 00 00 E1 A5 83 01 00 00 
{3834756} normal block at 0x00000183A7B0BA30, 195 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 0x00000183A5E3E240, 8 bytes long.
 Data: <&#224;&#241;&#226;&#165;&#131;   > E0 F1 E2 A5 83 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000183A5E49230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000183A5E32290, 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 0x00000183A5E46910, 16 bytes long.
 Data: <hz&#228;&#165;&#131;           > 68 7A E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000183A5E468C0, 16 bytes long.
 Data: <@z&#228;&#165;&#131;           > 40 7A E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000183A5E40CB0, 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 0x00000183A5E46820, 16 bytes long.
 Data: < z&#228;&#165;&#131;           > 18 7A E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000183A5E467D0, 16 bytes long.
 Data: <&#240;y&#228;&#165;&#131;           > F0 79 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000183A5E471D0, 16 bytes long.
 Data: <&#200;y&#228;&#165;&#131;           > C8 79 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000183A5E47180, 16 bytes long.
 Data: <&#160;y&#228;&#165;&#131;           > A0 79 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000183A5E45A20, 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 0x00000183A5E47220, 16 bytes long.
 Data: <((&#228;&#165;&#131;           > 28 28 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000183A5E403B0, 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 0x00000183A5E47590, 16 bytes long.
 Data: < (&#228;&#165;&#131;           > 00 28 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000183A5E47090, 16 bytes long.
 Data: <&#216;'&#228;&#165;&#131;           > D8 27 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000183A5E46EB0, 16 bytes long.
 Data: <&#176;'&#228;&#165;&#131;           > B0 27 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000183A5E47630, 16 bytes long.
 Data: < '&#228;&#165;&#131;           > 88 27 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000183A5E47040, 16 bytes long.
 Data: <`'&#228;&#165;&#131;           > 60 27 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000183A5E475E0, 16 bytes long.
 Data: <8'&#228;&#165;&#131;           > 38 27 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000183A5E40290, 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 0x00000183A5E46E60, 16 bytes long.
 Data: < '&#228;&#165;&#131;           > 10 27 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000183A5E42710, 320 bytes long.
 Data: <`n&#228;&#165;&#131;     &#228;&#165;&#131;   > 60 6E E4 A5 83 01 00 00 90 02 E4 A5 83 01 00 00 
{274} normal block at 0x00000183A5E46870, 16 bytes long.
 Data: < y&#228;&#165;&#131;           > 80 79 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000183A5E476D0, 16 bytes long.
 Data: <Xy&#228;&#165;&#131;           > 58 79 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000183A5E3FF90, 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 0x00000183A5E47540, 16 bytes long.
 Data: <0y&#228;&#165;&#131;           > 30 79 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000183A5E406B0, 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 0x00000183A5E46AA0, 16 bytes long.
 Data: <xx&#228;&#165;&#131;           > 78 78 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000183A5E474A0, 16 bytes long.
 Data: <Px&#228;&#165;&#131;           > 50 78 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000183A5E46BE0, 16 bytes long.
 Data: <(x&#228;&#165;&#131;           > 28 78 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000183A5E474F0, 16 bytes long.
 Data: < x&#228;&#165;&#131;           > 00 78 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000183A5E470E0, 16 bytes long.
 Data: <&#216;w&#228;&#165;&#131;           > D8 77 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000183A5E46780, 16 bytes long.
 Data: <&#176;w&#228;&#165;&#131;           > B0 77 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000183A5E47400, 16 bytes long.
 Data: <&#224;[&#228;&#165;&#131;           > E0 5B E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000183A5E45BE0, 40 bytes long.
 Data: < t&#228;&#165;&#131;   &#208;&#229;&#175;&#167;&#131;   > 00 74 E4 A5 83 01 00 00 D0 E5 AF A7 83 01 00 00 
{260} normal block at 0x00000183A5E46D20, 16 bytes long.
 Data: < w&#228;&#165;&#131;           > 90 77 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000183A5E46FA0, 16 bytes long.
 Data: <hw&#228;&#165;&#131;           > 68 77 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000183A5E408F0, 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 0x00000183A5E46DC0, 16 bytes long.
 Data: <@w&#228;&#165;&#131;           > 40 77 E4 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000183A5E47740, 992 bytes long.
 Data: <&#192;m&#228;&#165;&#131;   &#240; &#228;&#165;&#131;   > C0 6D E4 A5 83 01 00 00 F0 08 E4 A5 83 01 00 00 
{92} normal block at 0x00000183A5E40110, 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 0x00000183A5E3E2E0, 16 bytes long.
 Data: <0 &#227;&#165;&#131;           > 30 06 E3 A5 83 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000183A5E30630, 40 bytes long.
 Data: <&#224;&#226;&#227;&#165;&#131;     &#228;&#165;&#131;   > E0 E2 E3 A5 83 01 00 00 10 01 E4 A5 83 01 00 00 
{69} normal block at 0x00000183A5E3E740, 16 bytes long.
 Data: < &#234;&#198;c&#247;           > 80 EA C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000183A5E3E0B0, 16 bytes long.
 Data: <@&#233;&#198;c&#247;           > 40 E9 C6 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000183A5E3E600, 16 bytes long.
 Data: <&#248;W&#195;c&#247;           > F8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000183A5E3DE30, 16 bytes long.
 Data: <&#216;W&#195;c&#247;           > D8 57 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000183A5E3E830, 16 bytes long.
 Data: <P &#195;c&#247;           > 50 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000183A5E3E560, 16 bytes long.
 Data: <0 &#195;c&#247;           > 30 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000183A5E3E7E0, 16 bytes long.
 Data: <&#224; &#195;c&#247;           > E0 02 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000183A5E3DC00, 16 bytes long.
 Data: <  &#195;c&#247;           > 10 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000183A5E3DB10, 16 bytes long.
 Data: <p &#195;c&#247;           > 70 04 C3 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000183A5E3E510, 16 bytes long.
 Data: < &#192;&#193;c&#247;           > 18 C0 C1 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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