Task 38611683

Name hif2a_A32_A17_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1685_0
Workunit 31564382
Created 15 Apr 2026, 22:14:24 UTC
Sent 15 Apr 2026, 22:14:31 UTC
Report deadline 20 Apr 2026, 22:14:31 UTC
Received 16 Apr 2026, 1:05:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 2 hours 50 min 44 sec
CPU time 2 hours 44 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 463.39 MB
Peak swap size 4.95 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:16:12 (10108): wrapper (7.9.26016): starting
17:16:12 (10108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
17:16:13 (10108): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:13 (10108): 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
20:05:19 (10108): C:/Windows/system32/cmd.exe exited; CPU time 9891.921875
20:05:19 (10108): 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: 179955689 bytes.
Dumping objects ->
{3835513} normal block at 0x0000013A8ADD6950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x0000013A890864C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x0000013A89086450, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x0000013A890863E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x0000013A890861B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000013A8AD2E0E0, 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) : {3835425} normal block at 0x0000013A8907ECE0, 8 bytes long.
 Data: <  L&#137;:   > 00 00 4C 89 3A 01 00 00 
{3833961} normal block at 0x0000013A8907E420, 8 bytes long.
 Data: < &#188; &#137;:   > 10 BC 0A 89 3A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013A890728C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013A8906FDA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000013A89087530, 16 bytes long.
 Data: < z &#137;:           > 08 7A 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013A89087490, 16 bytes long.
 Data: <&#224;y &#137;:           > E0 79 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013A890824F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000013A890873A0, 16 bytes long.
 Data: <&#184;y &#137;:           > B8 79 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013A89087300, 16 bytes long.
 Data: < y &#137;:           > 90 79 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013A89086860, 16 bytes long.
 Data: <hy &#137;:           > 68 79 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013A890872B0, 16 bytes long.
 Data: <@y &#137;:           > 40 79 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013A89085FF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000013A89087260, 16 bytes long.
 Data: <X8 &#137;:           > 58 38 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013A89082910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000013A89087350, 16 bytes long.
 Data: <08 &#137;:           > 30 38 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013A89087440, 16 bytes long.
 Data: < 8 &#137;:           > 08 38 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013A89087620, 16 bytes long.
 Data: <&#224;7 &#137;:           > E0 37 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013A890871C0, 16 bytes long.
 Data: <&#184;7 &#137;:           > B8 37 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013A89086CC0, 16 bytes long.
 Data: < 7 &#137;:           > 90 37 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013A89087580, 16 bytes long.
 Data: <h7 &#137;:           > 68 37 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013A890826D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000013A890874E0, 16 bytes long.
 Data: <@7 &#137;:           > 40 37 07 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013A89073740, 320 bytes long.
 Data: <&#224;t &#137;:   &#208;& &#137;:   > E0 74 08 89 3A 01 00 00 D0 26 08 89 3A 01 00 00 
{276} normal block at 0x0000013A890867C0, 16 bytes long.
 Data: < y &#137;:           > 20 79 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013A89087170, 16 bytes long.
 Data: <&#248;x &#137;:           > F8 78 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013A89082010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000013A89086770, 16 bytes long.
 Data: <&#208;x &#137;:           > D0 78 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013A89081FB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000013A89087120, 16 bytes long.
 Data: < x &#137;:           > 18 78 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013A89086810, 16 bytes long.
 Data: <&#240;w &#137;:           > F0 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013A89086EF0, 16 bytes long.
 Data: <&#200;w &#137;:           > C8 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013A89086E00, 16 bytes long.
 Data: <&#160;w &#137;:           > A0 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013A890868B0, 16 bytes long.
 Data: <xw &#137;:           > 78 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013A890869A0, 16 bytes long.
 Data: <Pw &#137;:           > 50 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013A89086E50, 16 bytes long.
 Data: <&#208;` &#137;:           > D0 60 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013A890860D0, 40 bytes long.
 Data: <Pn &#137;:   &#224;&#224;&#210;&#138;:   > 50 6E 08 89 3A 01 00 00 E0 E0 D2 8A 3A 01 00 00 
{262} normal block at 0x0000013A89086FE0, 16 bytes long.
 Data: <0w &#137;:           > 30 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013A89086F90, 16 bytes long.
 Data: < w &#137;:           > 08 77 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013A89082A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000013A890870D0, 16 bytes long.
 Data: <&#224;v &#137;:           > E0 76 08 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013A890876E0, 992 bytes long.
 Data: <&#208;p &#137;:   0* &#137;:   > D0 70 08 89 3A 01 00 00 30 2A 08 89 3A 01 00 00 
{94} normal block at 0x0000013A89082490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000013A8907EC90, 16 bytes long.
 Data: <&#176;&#212; &#137;:           > B0 D4 06 89 3A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013A8906D4B0, 40 bytes long.
 Data: < &#236; &#137;:    $ &#137;:   > 90 EC 07 89 3A 01 00 00 90 24 08 89 3A 01 00 00 
{71} normal block at 0x0000013A8907EC40, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013A8907E880, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013A8907EBF0, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013A8907E060, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013A8907E240, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013A8907EB50, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013A8907EAB0, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013A8907E6F0, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013A8907E6A0, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013A8907EA60, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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