Task 38608346

Name hif2a_A39_A31_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5360_1
Workunit 31561691
Created 14 Apr 2026, 15:40:44 UTC
Sent 14 Apr 2026, 15:40:49 UTC
Report deadline 19 Apr 2026, 15:40:49 UTC
Received 15 Apr 2026, 11:46:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 3 hours 2 min 16 sec
CPU time 2 hours 36 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 537.87 MB
Peak swap size 12.57 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:44:59 (21152): wrapper (7.9.26016): starting
04:44:59 (21152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
04:45:00 (21152): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:45:00 (21152): 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
07:46:10 (21152): C:/Windows/system32/cmd.exe exited; CPU time 9406.281250
07:46:10 (21152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 186754483 bytes.
Dumping objects ->
{3835523} normal block at 0x000001A2EC1D7860, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001A2EA353B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000001A2EA353B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x000001A2EA353A20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000001A2EA3539B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x000001A2EC1E75A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000001A2EA3AC6F0, 140 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) : {3835434} normal block at 0x000001A2EA34D8F0, 8 bytes long.
 Data: <  ~&#234;&#162;   > 00 00 7E EA A2 01 00 00 
{3834688} normal block at 0x000001A2EA3ACCA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A2EA34D350, 8 bytes long.
 Data: < &#215;3&#234;&#162;   > 20 D7 33 EA A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A2EA342390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A2EA33F530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A2EA3552E0, 16 bytes long.
 Data: <xV5&#234;&#162;           > 78 56 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A2EA3547A0, 16 bytes long.
 Data: <PV5&#234;&#162;           > 50 56 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A2EA351170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A2EA3549D0, 16 bytes long.
 Data: <(V5&#234;&#162;           > 28 56 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A2EA354D40, 16 bytes long.
 Data: < V5&#234;&#162;           > 00 56 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A2EA354B10, 16 bytes long.
 Data: <&#216;U5&#234;&#162;           > D8 55 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A2EA354930, 16 bytes long.
 Data: <&#176;U5&#234;&#162;           > B0 55 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A2EA353D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A2EA354CF0, 16 bytes long.
 Data: <  4&#234;&#162;           > 98 14 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A2EA350B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A2EA354C00, 16 bytes long.
 Data: <p 4&#234;&#162;           > 70 14 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A2EA3548E0, 16 bytes long.
 Data: <H 4&#234;&#162;           > 48 14 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A2EA354FC0, 16 bytes long.
 Data: <  4&#234;&#162;           > 20 14 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A2EA354980, 16 bytes long.
 Data: <&#248; 4&#234;&#162;           > F8 13 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A2EA355290, 16 bytes long.
 Data: <&#208; 4&#234;&#162;           > D0 13 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A2EA354C50, 16 bytes long.
 Data: <&#168; 4&#234;&#162;           > A8 13 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A2EA3511D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A2EA354390, 16 bytes long.
 Data: <  4&#234;&#162;           > 80 13 34 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A2EA341380, 320 bytes long.
 Data: < C5&#234;&#162;   &#208; 5&#234;&#162;   > 90 43 35 EA A2 01 00 00 D0 11 35 EA A2 01 00 00 
{275} normal block at 0x000001A2EA354F70, 16 bytes long.
 Data: < U5&#234;&#162;           > 90 55 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A2EA354890, 16 bytes long.
 Data: <hU5&#234;&#162;           > 68 55 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A2EA3512F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A2EA3551F0, 16 bytes long.
 Data: <@U5&#234;&#162;           > 40 55 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A2EA350A50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A2EA354750, 16 bytes long.
 Data: < T5&#234;&#162;           > 88 54 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A2EA355150, 16 bytes long.
 Data: <`T5&#234;&#162;           > 60 54 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A2EA354BB0, 16 bytes long.
 Data: <8T5&#234;&#162;           > 38 54 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A2EA354700, 16 bytes long.
 Data: < T5&#234;&#162;           > 10 54 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A2EA355240, 16 bytes long.
 Data: <&#232;S5&#234;&#162;           > E8 53 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A2EA354660, 16 bytes long.
 Data: <&#192;S5&#234;&#162;           > C0 53 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A2EA3551A0, 16 bytes long.
 Data: < >5&#234;&#162;           > 80 3E 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A2EA353E80, 40 bytes long.
 Data: <&#160;Q5&#234;&#162;   &#160;u &#236;&#162;   > A0 51 35 EA A2 01 00 00 A0 75 1E EC A2 01 00 00 
{261} normal block at 0x000001A2EA354AC0, 16 bytes long.
 Data: <&#160;S5&#234;&#162;           > A0 53 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A2EA3546B0, 16 bytes long.
 Data: <xS5&#234;&#162;           > 78 53 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A2EA351470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A2EA354CA0, 16 bytes long.
 Data: <PS5&#234;&#162;           > 50 53 35 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A2EA355350, 992 bytes long.
 Data: <&#160;L5&#234;&#162;   p 5&#234;&#162;   > A0 4C 35 EA A2 01 00 00 70 14 35 EA A2 01 00 00 
{93} normal block at 0x000001A2EA350930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A2EA34DB70, 16 bytes long.
 Data: <p&#253;3&#234;&#162;           > 70 FD 33 EA A2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A2EA33FD70, 40 bytes long.
 Data: <p&#219;4&#234;&#162;   0	5&#234;&#162;   > 70 DB 34 EA A2 01 00 00 30 09 35 EA A2 01 00 00 
{70} normal block at 0x000001A2EA34D5D0, 16 bytes long.
 Data: < &#234;Wd&#247;           > 80 EA 57 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A2EA34D170, 16 bytes long.
 Data: <@&#233;Wd&#247;           > 40 E9 57 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A2EA34D0D0, 16 bytes long.
 Data: <&#248;WTd&#247;           > F8 57 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A2EA34D8A0, 16 bytes long.
 Data: <&#216;WTd&#247;           > D8 57 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A2EA34D4E0, 16 bytes long.
 Data: <P Td&#247;           > 50 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A2EA34D530, 16 bytes long.
 Data: <0 Td&#247;           > 30 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A2EA34CE50, 16 bytes long.
 Data: <&#224; Td&#247;           > E0 02 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A2EA34D580, 16 bytes long.
 Data: <  Td&#247;           > 10 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A2EA34D490, 16 bytes long.
 Data: <p Td&#247;           > 70 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A2EA34D2B0, 16 bytes long.
 Data: < &#192;Rd&#247;           > 18 C0 52 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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