Task 38622036

Name hif2a_A39_A27_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND5967_0
Workunit 31572861
Created 20 Apr 2026, 13:08:25 UTC
Sent 20 Apr 2026, 13:08:30 UTC
Report deadline 25 Apr 2026, 13:08:30 UTC
Received 20 Apr 2026, 15:00:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 51 min 38 sec
CPU time 1 hours 43 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.73 MB
Peak swap size 9.60 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:09:14 (49640): wrapper (7.9.26016): starting
09:09:14 (49640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
09:09:15 (49640): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:09:15 (49640): 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\1\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\1\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
11:00:14 (49640): C:/Windows/system32/cmd.exe exited; CPU time 6221.187500
11:00:14 (49640): 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: 139322661 bytes.
Dumping objects ->
{3835547} normal block at 0x0000021199F1DF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x0000021198305680, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000211983055A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x0000021198305530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000021198305990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x0000021199F65740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x0000021199F7F030, 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) : {3835458} normal block at 0x00000211982FE4C0, 8 bytes long.
 Data: <  z     > 00 00 7A 98 11 02 00 00 
{3834685} normal block at 0x0000021199F7F710, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000211982FE1F0, 8 bytes long.
 Data: < F&#255;     > 20 46 FF 99 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000211982F17F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000211982F2580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021198306EC0, 16 bytes long.
 Data: <Hs0             > 48 73 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021198306E20, 16 bytes long.
 Data: < s0             > 20 73 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000211983007F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000211983067E0, 16 bytes long.
 Data: <&#248;r0             > F8 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021198306CE0, 16 bytes long.
 Data: <&#208;r0             > D0 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021198306290, 16 bytes long.
 Data: <&#168;r0             > A8 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021198306F60, 16 bytes long.
 Data: < r0             > 80 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021198305450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021198306C40, 16 bytes long.
 Data: <x /             > 78 02 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021198300070, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000211983061A0, 16 bytes long.
 Data: <P /             > 50 02 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021198306AB0, 16 bytes long.
 Data: <( /             > 28 02 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021198306150, 16 bytes long.
 Data: <  /             > 00 02 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021198306470, 16 bytes long.
 Data: <&#216; /             > D8 01 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021198306060, 16 bytes long.
 Data: <&#176; /             > B0 01 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000211983063D0, 16 bytes long.
 Data: <  /             > 88 01 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000211982FFF50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000211983066F0, 16 bytes long.
 Data: <` /             > 60 01 2F 98 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000211982F0160, 320 bytes long.
 Data: <&#240;f0     P&#255;/     > F0 66 30 98 11 02 00 00 50 FF 2F 98 11 02 00 00 
{277} normal block at 0x0000021198306100, 16 bytes long.
 Data: <`r0             > 60 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021198306560, 16 bytes long.
 Data: <8r0             > 38 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000211982FFE30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021198306380, 16 bytes long.
 Data: < r0             > 10 72 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000211983001F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021198306BA0, 16 bytes long.
 Data: <Xq0             > 58 71 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021198306330, 16 bytes long.
 Data: <0q0             > 30 71 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021198306C90, 16 bytes long.
 Data: < q0             > 08 71 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000211983062E0, 16 bytes long.
 Data: <&#224;p0             > E0 70 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021198306D80, 16 bytes long.
 Data: <&#184;p0             > B8 70 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021198306E70, 16 bytes long.
 Data: < p0             > 90 70 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000211983061F0, 16 bytes long.
 Data: <pZ0             > 70 5A 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021198305A70, 40 bytes long.
 Data: <&#240;a0     @W&#246;     > F0 61 30 98 11 02 00 00 40 57 F6 99 11 02 00 00 
{263} normal block at 0x00000211983066A0, 16 bytes long.
 Data: <pp0             > 70 70 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021198306600, 16 bytes long.
 Data: <Hp0             > 48 70 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021198300010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000211983060B0, 16 bytes long.
 Data: < p0             > 20 70 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021198307020, 992 bytes long.
 Data: <&#176;`0       0     > B0 60 30 98 11 02 00 00 10 00 30 98 11 02 00 00 
{95} normal block at 0x0000021198300790, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000211982FE330, 16 bytes long.
 Data: <&#240;V0             > F0 56 30 98 11 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000211983056F0, 40 bytes long.
 Data: <0&#227;/       0     > 30 E3 2F 98 11 02 00 00 90 07 30 98 11 02 00 00 
{72} normal block at 0x00000211982FE790, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000211982FDA20, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000211982FE0B0, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000211982FDBB0, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000211982FDDE0, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000211982FDED0, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000211982FDB60, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000211982FD9D0, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000211982FDC00, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000211982FE100, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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