Task 38619359

Name hif2a_2_A28_A34_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND5239_0
Workunit 31570732
Created 18 Apr 2026, 21:15:25 UTC
Sent 18 Apr 2026, 21:15:31 UTC
Report deadline 23 Apr 2026, 21:15:31 UTC
Received 19 Apr 2026, 4:11:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 2 hours 24 min 20 sec
CPU time 2 hours 22 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.42 MB
Peak swap size 6.51 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:47:27 (42272): wrapper (7.9.26016): starting
20:47:27 (42272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
20:47:28 (42272): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:47:28 (42272): 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
23:11:03 (42272): C:/Windows/system32/cmd.exe exited; CPU time 8536.718750
23:11:03 (42272): 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: 166627193 bytes.
Dumping objects ->
{3835570} normal block at 0x000001EE24510A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001EE245114F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001EE24510C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001EE245108B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001EE24510F40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001EE22961EA0, 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) : {3835482} normal block at 0x000001EE2295C7D0, 8 bytes long.
 Data: <  &#146;"&#238;   > 00 00 92 22 EE 01 00 00 
{3833973} normal block at 0x000001EE2295C640, 8 bytes long.
 Data: <P&#227;&#148;"&#238;   > 50 E3 94 22 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EE22952510, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001EE22953C30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001EE22969AB0, 16 bytes long.
 Data: <&#184;:&#150;"&#238;           > B8 3A 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EE22969A60, 16 bytes long.
 Data: < :&#150;"&#238;           > 90 3A 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EE229647B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001EE22969600, 16 bytes long.
 Data: <h:&#150;"&#238;           > 68 3A 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EE229691F0, 16 bytes long.
 Data: <@:&#150;"&#238;           > 40 3A 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EE22969E70, 16 bytes long.
 Data: < :&#150;"&#238;           > 18 3A 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EE22969C90, 16 bytes long.
 Data: <&#240;9&#150;"&#238;           > F0 39 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EE229618B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001EE22969970, 16 bytes long.
 Data: <xC&#149;"&#238;           > 78 43 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EE229653B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001EE22969C40, 16 bytes long.
 Data: <PC&#149;"&#238;           > 50 43 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EE22969100, 16 bytes long.
 Data: <(C&#149;"&#238;           > 28 43 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EE22969A10, 16 bytes long.
 Data: < C&#149;"&#238;           > 00 43 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EE22969D30, 16 bytes long.
 Data: <&#216;B&#149;"&#238;           > D8 42 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EE22969880, 16 bytes long.
 Data: <&#176;B&#149;"&#238;           > B0 42 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EE22969920, 16 bytes long.
 Data: < B&#149;"&#238;           > 88 42 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EE22965230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001EE22969510, 16 bytes long.
 Data: <`B&#149;"&#238;           > 60 42 95 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EE22954260, 320 bytes long.
 Data: < &#149;&#150;"&#238;   0R&#150;"&#238;   > 10 95 96 22 EE 01 00 00 30 52 96 22 EE 01 00 00 
{282} normal block at 0x000001EE229696F0, 16 bytes long.
 Data: <&#208;9&#150;"&#238;           > D0 39 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EE229694C0, 16 bytes long.
 Data: <&#168;9&#150;"&#238;           > A8 39 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EE22964ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001EE22969BF0, 16 bytes long.
 Data: < 9&#150;"&#238;           > 80 39 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EE22964DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001EE229698D0, 16 bytes long.
 Data: <&#200;8&#150;"&#238;           > C8 38 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EE22969830, 16 bytes long.
 Data: <&#160;8&#150;"&#238;           > A0 38 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EE229699C0, 16 bytes long.
 Data: <x8&#150;"&#238;           > 78 38 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EE229691A0, 16 bytes long.
 Data: <P8&#150;"&#238;           > 50 38 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EE22969F10, 16 bytes long.
 Data: <(8&#150;"&#238;           > 28 38 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EE229693D0, 16 bytes long.
 Data: < 8&#150;"&#238;           > 00 38 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EE22969560, 16 bytes long.
 Data: <@ &#150;"&#238;           > 40 18 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EE22961840, 40 bytes long.
 Data: <`&#149;&#150;"&#238;   &#160; &#150;"&#238;   > 60 95 96 22 EE 01 00 00 A0 1E 96 22 EE 01 00 00 
{268} normal block at 0x000001EE22969290, 16 bytes long.
 Data: <&#224;7&#150;"&#238;           > E0 37 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EE229696A0, 16 bytes long.
 Data: <&#184;7&#150;"&#238;           > B8 37 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EE229646F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001EE22969060, 16 bytes long.
 Data: < 7&#150;"&#238;           > 90 37 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EE22963790, 992 bytes long.
 Data: <` &#150;"&#238;   &#240;F&#150;"&#238;   > 60 90 96 22 EE 01 00 00 F0 46 96 22 EE 01 00 00 
{100} normal block at 0x000001EE22964870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001EE2295CEB0, 16 bytes long.
 Data: <p &#150;"&#238;           > 70 1A 96 22 EE 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001EE22961A70, 40 bytes long.
 Data: <&#176;&#206;&#149;"&#238;   pH&#150;"&#238;   > B0 CE 95 22 EE 01 00 00 70 48 96 22 EE 01 00 00 
{77} normal block at 0x000001EE2295CA00, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EE2295C3C0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EE2295C370, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EE2295D180, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EE2295CE60, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EE2295C5F0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EE2295D130, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EE2295D0E0, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EE2295C320, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EE2295CE10, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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