Task 38618022

Name hif2a_A18_A08_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND4342_1
Workunit 31569564
Created 18 Apr 2026, 9:14:33 UTC
Sent 18 Apr 2026, 9:14:36 UTC
Report deadline 23 Apr 2026, 9:14:36 UTC
Received 19 Apr 2026, 14:05:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 4 hours 7 min 43 sec
CPU time 4 hours 7 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.14 MB
Peak swap size 12.48 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:06:12 (9068): wrapper (7.9.26016): starting
12:06:12 (9068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
12:06:13 (9068): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:13 (9068): 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\4\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\4\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
16:05:40 (9068): C:/Windows/system32/cmd.exe exited; CPU time 14863.593750
16:05:40 (9068): 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: 188985435 bytes.
Dumping objects ->
{3835268} normal block at 0x0000023A9C3B7400, 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 0x0000023A9C3B6D00, 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 0x0000023A9C3B6C90, 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 0x0000023A9C3B6750, 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 0x0000023A9C3B6DE0, 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 0x0000023A9E0A5B90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000023A9E0BD520, 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) : {3835179} normal block at 0x0000023A9C387D80, 8 bytes long.
 Data: <  &#249; :   > 00 00 F9 9D 3A 02 00 00 
{3834555} normal block at 0x0000023A9E0BD730, 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 0x0000023A9C3873D0, 8 bytes long.
 Data: <   &#158;:   > 10 1D 10 9E 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023A9C3922D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A9C375BE0, 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 0x0000023A9C393FE0, 16 bytes long.
 Data: <&#200;C9&#156;:           > C8 43 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A9C393450, 16 bytes long.
 Data: <&#160;C9&#156;:           > A0 43 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A9C38D610, 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 0x0000023A9C393E00, 16 bytes long.
 Data: <xC9&#156;:           > 78 43 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A9C393860, 16 bytes long.
 Data: <PC9&#156;:           > 50 43 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023A9C393A40, 16 bytes long.
 Data: <(C9&#156;:           > 28 43 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A9C393DB0, 16 bytes long.
 Data: < C9&#156;:           > 00 43 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023A9C38C080, 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 0x0000023A9C393AE0, 16 bytes long.
 Data: <x[7&#156;:           > 78 5B 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A9C38D490, 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 0x0000023A9C393770, 16 bytes long.
 Data: <P[7&#156;:           > 50 5B 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A9C393950, 16 bytes long.
 Data: <([7&#156;:           > 28 5B 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A9C393F90, 16 bytes long.
 Data: < [7&#156;:           > 00 5B 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A9C393D10, 16 bytes long.
 Data: <&#216;Z7&#156;:           > D8 5A 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023A9C393BD0, 16 bytes long.
 Data: <&#176;Z7&#156;:           > B0 5A 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A9C393130, 16 bytes long.
 Data: < Z7&#156;:           > 88 5A 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023A9C38E030, 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 0x0000023A9C393C20, 16 bytes long.
 Data: <`Z7&#156;:           > 60 5A 37 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A9C375A60, 320 bytes long.
 Data: < <9&#156;:   0&#224;8&#156;:   > 20 3C 39 9C 3A 02 00 00 30 E0 38 9C 3A 02 00 00 
{269} normal block at 0x0000023A9C393720, 16 bytes long.
 Data: <&#224;B9&#156;:           > E0 42 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A9C393A90, 16 bytes long.
 Data: <&#184;B9&#156;:           > B8 42 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023A9C38D3D0, 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 0x0000023A9C3930E0, 16 bytes long.
 Data: < B9&#156;:           > 90 42 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A9C38E090, 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 0x0000023A9C3939A0, 16 bytes long.
 Data: <&#216;A9&#156;:           > D8 41 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A9C3936D0, 16 bytes long.
 Data: <&#176;A9&#156;:           > B0 41 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A9C393810, 16 bytes long.
 Data: < A9&#156;:           > 88 41 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023A9C393CC0, 16 bytes long.
 Data: <`A9&#156;:           > 60 41 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A9C3939F0, 16 bytes long.
 Data: <8A9&#156;:           > 38 41 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A9C393EA0, 16 bytes long.
 Data: < A9&#156;:           > 10 41 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A9C3935E0, 16 bytes long.
 Data: <p&#196;8&#156;:           > 70 C4 38 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A9C38C470, 40 bytes long.
 Data: <&#224;59&#156;:    [ &#158;:   > E0 35 39 9C 3A 02 00 00 90 5B 0A 9E 3A 02 00 00 
{255} normal block at 0x0000023A9C3934F0, 16 bytes long.
 Data: <&#240;@9&#156;:           > F0 40 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023A9C393680, 16 bytes long.
 Data: <&#200;@9&#156;:           > C8 40 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023A9C38DAF0, 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 0x0000023A9C393B30, 16 bytes long.
 Data: <&#160;@9&#156;:           > A0 40 39 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023A9C3940A0, 992 bytes long.
 Data: <0;9&#156;:   &#240;&#218;8&#156;:   > 30 3B 39 9C 3A 02 00 00 F0 DA 38 9C 3A 02 00 00 
{87} normal block at 0x0000023A9C38DF70, 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 0x0000023A9C387B50, 16 bytes long.
 Data: < &#196;8&#156;:           > 00 C4 38 9C 3A 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023A9C38C400, 40 bytes long.
 Data: <P{8&#156;:   p&#223;8&#156;:   > 50 7B 38 9C 3A 02 00 00 70 DF 38 9C 3A 02 00 00 
{64} normal block at 0x0000023A9C387C90, 16 bytes long.
 Data: < &#234;&#245;U&#246;           > 80 EA F5 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A9C387D30, 16 bytes long.
 Data: <@&#233;&#245;U&#246;           > 40 E9 F5 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A9C387FB0, 16 bytes long.
 Data: <&#248;W&#242;U&#246;           > F8 57 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A9C387740, 16 bytes long.
 Data: <&#216;W&#242;U&#246;           > D8 57 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A9C3876F0, 16 bytes long.
 Data: <P &#242;U&#246;           > 50 04 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023A9C387470, 16 bytes long.
 Data: <0 &#242;U&#246;           > 30 04 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023A9C3876A0, 16 bytes long.
 Data: <&#224; &#242;U&#246;           > E0 02 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023A9C388050, 16 bytes long.
 Data: <  &#242;U&#246;           > 10 04 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023A9C387A60, 16 bytes long.
 Data: <p &#242;U&#246;           > 70 04 F2 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023A9C3874C0, 16 bytes long.
 Data: < &#192;&#240;U&#246;           > 18 C0 F0 55 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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