Task 38621830

Name hif2a_2_A27_A10_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND6686_0
Workunit 31572675
Created 20 Apr 2026, 11:38:52 UTC
Sent 20 Apr 2026, 11:38:57 UTC
Report deadline 25 Apr 2026, 11:38:57 UTC
Received 20 Apr 2026, 14:01:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648332
Run time 2 hours 12 min 33 sec
CPU time 2 hours 11 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,714.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.71 MB
Peak swap size 8.01 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:49:11 (45476): wrapper (7.9.26016): starting
07:49:11 (45476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
07:49:12 (45476): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:49:12 (45476): 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
10:01:04 (45476): C:/Windows/system32/cmd.exe exited; CPU time 7883.828125
10:01:04 (45476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 153692201 bytes.
Dumping objects ->
{3835219} normal block at 0x000001F32B904970, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001F32B9045F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001F32B9044A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835186} normal block at 0x000001F32B904580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001F32B904900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835144} normal block at 0x000001F32D6E4D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835133} normal block at 0x000001F32D6FDD40, 102 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) : {3835130} normal block at 0x000001F32B8FCDB0, 8 bytes long.
 Data: <  &#222;+&#243;   > 00 00 DE 2B F3 01 00 00 
{3834528} normal block at 0x000001F32D6FE2C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001F32B8FD710, 8 bytes long.
 Data: <0,w-&#243;   > 30 2C 77 2D F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001F32B8F1D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F32B8EE1F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001F32B905AB0, 16 bytes long.
 Data: < c +&#243;           > 98 63 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F32B905650, 16 bytes long.
 Data: <pc +&#243;           > 70 63 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F32B900940, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001F32B905A10, 16 bytes long.
 Data: <Hc +&#243;           > 48 63 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F32B905380, 16 bytes long.
 Data: < c +&#243;           > 20 63 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F32B905600, 16 bytes long.
 Data: <&#248;b +&#243;           > F8 62 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F32B905510, 16 bytes long.
 Data: <&#208;b +&#243;           > D0 62 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F32B904B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001F32B905150, 16 bytes long.
 Data: <   +&#243;           > 18 12 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F32B900580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001F32B905A60, 16 bytes long.
 Data: <&#240;  +&#243;           > F0 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F32B9054C0, 16 bytes long.
 Data: <&#200;  +&#243;           > C8 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F32B905920, 16 bytes long.
 Data: <&#160;  +&#243;           > A0 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F32B905100, 16 bytes long.
 Data: <x  +&#243;           > 78 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F32B905DD0, 16 bytes long.
 Data: <P  +&#243;           > 50 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F32B9050B0, 16 bytes long.
 Data: <(  +&#243;           > 28 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F32B901000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001F32B905420, 16 bytes long.
 Data: <   +&#243;           > 00 11 8F 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F32B8F1100, 320 bytes long.
 Data: < T +&#243;      +&#243;   > 20 54 90 2B F3 01 00 00 00 10 90 2B F3 01 00 00 
{269} normal block at 0x000001F32B9056F0, 16 bytes long.
 Data: <&#176;b +&#243;           > B0 62 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F32B905F60, 16 bytes long.
 Data: < b +&#243;           > 88 62 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F32B900B80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001F32B905D80, 16 bytes long.
 Data: <`b +&#243;           > 60 62 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F32B900880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001F32B9055B0, 16 bytes long.
 Data: <&#168;a +&#243;           > A8 61 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F32B905D30, 16 bytes long.
 Data: < a +&#243;           > 80 61 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F32B906000, 16 bytes long.
 Data: <Xa +&#243;           > 58 61 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F32B905CE0, 16 bytes long.
 Data: <0a +&#243;           > 30 61 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F32B905290, 16 bytes long.
 Data: < a +&#243;           > 08 61 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F32B905C90, 16 bytes long.
 Data: <&#224;` +&#243;           > E0 60 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F32B905970, 16 bytes long.
 Data: <&#192;J +&#243;           > C0 4A 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F32B904AC0, 40 bytes long.
 Data: <pY +&#243;    Mn-&#243;   > 70 59 90 2B F3 01 00 00 00 4D 6E 2D F3 01 00 00 
{255} normal block at 0x000001F32B905E70, 16 bytes long.
 Data: <&#192;` +&#243;           > C0 60 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F32B905560, 16 bytes long.
 Data: < ` +&#243;           > 98 60 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F32B9007C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001F32B9056A0, 16 bytes long.
 Data: <p` +&#243;           > 70 60 90 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F32B906070, 992 bytes long.
 Data: <&#160;V +&#243;   &#192;  +&#243;   > A0 56 90 2B F3 01 00 00 C0 07 90 2B F3 01 00 00 
{87} normal block at 0x000001F32B9009A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001F32B8FD210, 16 bytes long.
 Data: <`&#251;&#142;+&#243;           > 60 FB 8E 2B F3 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F32B8EFB60, 40 bytes long.
 Data: < &#210; +&#243;   &#160;	 +&#243;   > 10 D2 8F 2B F3 01 00 00 A0 09 90 2B F3 01 00 00 
{64} normal block at 0x000001F32B8FD940, 16 bytes long.
 Data: < &#234;&#229;&#254;&#246;           > 80 EA E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F32B8FD6C0, 16 bytes long.
 Data: <@&#233;&#229;&#254;&#246;           > 40 E9 E5 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F32B8FCE50, 16 bytes long.
 Data: <&#248;W&#226;&#254;&#246;           > F8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F32B8FCFE0, 16 bytes long.
 Data: <&#216;W&#226;&#254;&#246;           > D8 57 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F32B8FCC70, 16 bytes long.
 Data: <P &#226;&#254;&#246;           > 50 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F32B8FD670, 16 bytes long.
 Data: <0 &#226;&#254;&#246;           > 30 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F32B8FCF40, 16 bytes long.
 Data: <&#224; &#226;&#254;&#246;           > E0 02 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F32B8FD8F0, 16 bytes long.
 Data: <  &#226;&#254;&#246;           > 10 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F32B8FD3F0, 16 bytes long.
 Data: <p &#226;&#254;&#246;           > 70 04 E2 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F32B8FCE00, 16 bytes long.
 Data: < &#192;&#224;&#254;&#246;           > 18 C0 E0 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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