Task 38614616

Name hif2a_2_A18_A22_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND5289_0
Workunit 31566977
Created 17 Apr 2026, 13:41:32 UTC
Sent 17 Apr 2026, 13:42:00 UTC
Report deadline 22 Apr 2026, 13:42:00 UTC
Received 17 Apr 2026, 22:03:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 533156
Run time 3 hours 57 min 40 sec
CPU time 2 hours 22 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,033.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 462.64 MB
Peak swap size 7.91 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:03:36 (8004): wrapper (7.9.26016): starting
19:03:36 (8004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
19:03:38 (8004): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:03:38 (8004): 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\13\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\13\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
23:01:20 (8004): C:/Windows/system32/cmd.exe exited; CPU time 8544.734375
23:01:20 (8004): 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: 342041141 bytes.
Dumping objects ->
{3835268} normal block at 0x00000285105FB0B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000285105FB200, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000285105FB900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x00000285105FB6D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000285105FABE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000028513CD52B0, 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) : {3835180} normal block at 0x00000285105F3970, 8 bytes long.
 Data: <  &#221; &#133;   > 00 00 DD 13 85 02 00 00 
{3833965} normal block at 0x00000285105F31A0, 8 bytes long.
 Data: <p&#196;] &#133;   > 70 C4 5D 10 85 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000285105DF750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000285105F72B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000285105F7C90, 16 bytes long.
 Data: <hy_ &#133;           > 68 79 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000285105F7E20, 16 bytes long.
 Data: <@y_ &#133;           > 40 79 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000285105F28A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000285105F7DD0, 16 bytes long.
 Data: < y_ &#133;           > 18 79 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000285105F7FB0, 16 bytes long.
 Data: <&#240;x_ &#133;           > F0 78 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000285105F8960, 16 bytes long.
 Data: <&#200;x_ &#133;           > C8 78 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000285105F7EC0, 16 bytes long.
 Data: <&#160;x_ &#133;           > A0 78 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000285105F02F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000285105F82D0, 16 bytes long.
 Data: <Hr_ &#133;           > 48 72 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000285105F29C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000285105F7D30, 16 bytes long.
 Data: < r_ &#133;           > 20 72 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000285105F85A0, 16 bytes long.
 Data: <&#248;q_ &#133;           > F8 71 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000285105F8550, 16 bytes long.
 Data: <&#208;q_ &#133;           > D0 71 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000285105F7D80, 16 bytes long.
 Data: <&#168;q_ &#133;           > A8 71 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000285105F7AB0, 16 bytes long.
 Data: < q_ &#133;           > 80 71 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000285105F8780, 16 bytes long.
 Data: <Xq_ &#133;           > 58 71 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000285105F2840, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000285105F8500, 16 bytes long.
 Data: <0q_ &#133;           > 30 71 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000285105F7130, 320 bytes long.
 Data: < &#133;_ &#133;   @(_ &#133;   > 00 85 5F 10 85 02 00 00 40 28 5F 10 85 02 00 00 
{278} normal block at 0x00000285105F7F10, 16 bytes long.
 Data: < x_ &#133;           > 80 78 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000285105F7BA0, 16 bytes long.
 Data: <Xx_ &#133;           > 58 78 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000285105F2240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000285105F7E70, 16 bytes long.
 Data: <0x_ &#133;           > 30 78 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000285105F2000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000285105F8A00, 16 bytes long.
 Data: <xw_ &#133;           > 78 77 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000285105F8910, 16 bytes long.
 Data: <Pw_ &#133;           > 50 77 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000285105F87D0, 16 bytes long.
 Data: <(w_ &#133;           > 28 77 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000285105F88C0, 16 bytes long.
 Data: < w_ &#133;           > 00 77 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000285105F38D0, 16 bytes long.
 Data: <&#216;v_ &#133;           > D8 76 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000285105F36A0, 16 bytes long.
 Data: <&#176;v_ &#133;           > B0 76 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000285105F34C0, 16 bytes long.
 Data: <&#176; _ &#133;           > B0 04 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000285105F04B0, 40 bytes long.
 Data: <&#192;4_ &#133;   &#176;R&#205; &#133;   > C0 34 5F 10 85 02 00 00 B0 52 CD 13 85 02 00 00 
{264} normal block at 0x00000285105F2CF0, 16 bytes long.
 Data: < v_ &#133;           > 90 76 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000285105F3240, 16 bytes long.
 Data: <hv_ &#133;           > 68 76 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000285105F25A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000285105F3880, 16 bytes long.
 Data: <@v_ &#133;           > 40 76 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000285105F7640, 992 bytes long.
 Data: < 8_ &#133;   &#160;%_ &#133;   > 80 38 5F 10 85 02 00 00 A0 25 5F 10 85 02 00 00 
{96} normal block at 0x00000285105F1C40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000285105F3380, 16 bytes long.
 Data: <  _ &#133;           > 10 02 5F 10 85 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000285105F0210, 40 bytes long.
 Data: < 3_ &#133;   @ _ &#133;   > 80 33 5F 10 85 02 00 00 40 1C 5F 10 85 02 00 00 
{73} normal block at 0x00000285105F3BA0, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000285105F39C0, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 1A 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000285105F3740, 16 bytes long.
 Data: <&#248;W C&#246;           > F8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000285105F2C50, 16 bytes long.
 Data: <&#216;W C&#246;           > D8 57 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000285105F3330, 16 bytes long.
 Data: <P  C&#246;           > 50 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000285105F32E0, 16 bytes long.
 Data: <0  C&#246;           > 30 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000285105F3920, 16 bytes long.
 Data: <&#224;  C&#246;           > E0 02 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000285105F3290, 16 bytes long.
 Data: <   C&#246;           > 10 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000285105F3B50, 16 bytes long.
 Data: <p  C&#246;           > 70 04 17 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000285105F2E80, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 15 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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