Task 38610337

Name hif2a_A28_A04_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND0211_0
Workunit 31563257
Created 15 Apr 2026, 8:56:29 UTC
Sent 15 Apr 2026, 8:56:42 UTC
Report deadline 20 Apr 2026, 8:56:42 UTC
Received 16 Apr 2026, 10:44:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651099
Run time 2 hours 54 min 32 sec
CPU time 2 hours 48 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.17 MB
Peak swap size 3.59 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:50:53 (15240): wrapper (7.9.26016): starting
09:50:53 (15240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
09:50:54 (15240): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:50:54 (15240): 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\2\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\2\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
12:44:01 (15240): C:/Windows/system32/cmd.exe exited; CPU time 10082.828125
12:44:01 (15240): 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: 158337969 bytes.
Dumping objects ->
{3835470} normal block at 0x000002C2D7395E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000002C2D73955D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835448} normal block at 0x000002C2D7396280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835437} normal block at 0x000002C2D7395E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835426} normal block at 0x000002C2D5646830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835395} normal block at 0x000002C2D7338650, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000002C2D73503B0, 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) : {3835381} normal block at 0x000002C2D563ED20, 8 bytes long.
 Data: <   &#215;&#194;   > 00 00 0C D7 C2 02 00 00 
{3834660} normal block at 0x000002C2D7350930, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002C2D563F310, 8 bytes long.
 Data: <`&#227;$&#215;&#194;   > 60 E3 24 D7 C2 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002C2D5631CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002C2D5633220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002C2D5647A20, 16 bytes long.
 Data: <8&#130;d&#213;&#194;           > 38 82 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C2D56477A0, 16 bytes long.
 Data: < &#130;d&#213;&#194;           > 10 82 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002C2D5640AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002C2D5647AC0, 16 bytes long.
 Data: <&#232; d&#213;&#194;           > E8 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C2D5646EE0, 16 bytes long.
 Data: <&#192; d&#213;&#194;           > C0 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C2D5647020, 16 bytes long.
 Data: <  d&#213;&#194;           > 98 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C2D5646F80, 16 bytes long.
 Data: <p d&#213;&#194;           > 70 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C2D5646910, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002C2D5647160, 16 bytes long.
 Data: < ;c&#213;&#194;           > 18 3B 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C2D56409B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002C2D5646DA0, 16 bytes long.
 Data: <&#240;:c&#213;&#194;           > F0 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C2D5647110, 16 bytes long.
 Data: <&#200;:c&#213;&#194;           > C8 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C2D5647340, 16 bytes long.
 Data: <&#160;:c&#213;&#194;           > A0 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C2D5647C00, 16 bytes long.
 Data: <x:c&#213;&#194;           > 78 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C2D5647BB0, 16 bytes long.
 Data: <P:c&#213;&#194;           > 50 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C2D5647520, 16 bytes long.
 Data: <(:c&#213;&#194;           > 28 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C2D5640830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002C2D56470C0, 16 bytes long.
 Data: < :c&#213;&#194;           > 00 3A 63 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C2D5633A00, 320 bytes long.
 Data: <&#192;pd&#213;&#194;   0 d&#213;&#194;   > C0 70 64 D5 C2 02 00 00 30 08 64 D5 C2 02 00 00 
{278} normal block at 0x000002C2D5647840, 16 bytes long.
 Data: <P d&#213;&#194;           > 50 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C2D5647750, 16 bytes long.
 Data: <( d&#213;&#194;           > 28 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002C2D5640890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002C2D5647B60, 16 bytes long.
 Data: <  d&#213;&#194;           > 00 81 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C2D5640E90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002C2D5647390, 16 bytes long.
 Data: <H d&#213;&#194;           > 48 80 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C2D5647610, 16 bytes long.
 Data: <  d&#213;&#194;           > 20 80 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C2D56479D0, 16 bytes long.
 Data: <&#248; d&#213;&#194;           > F8 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C2D5647980, 16 bytes long.
 Data: <&#208; d&#213;&#194;           > D0 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C2D5647C50, 16 bytes long.
 Data: <&#168; d&#213;&#194;           > A8 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C2D5647430, 16 bytes long.
 Data: <  d&#213;&#194;           > 80 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C2D5647700, 16 bytes long.
 Data: <&#160;hd&#213;&#194;           > A0 68 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C2D56468A0, 40 bytes long.
 Data: < wd&#213;&#194;   P&#134;3&#215;&#194;   > 00 77 64 D5 C2 02 00 00 50 86 33 D7 C2 02 00 00 
{264} normal block at 0x000002C2D56472A0, 16 bytes long.
 Data: <` d&#213;&#194;           > 60 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C2D5647CF0, 16 bytes long.
 Data: <8 d&#213;&#194;           > 38 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C2D5640A70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002C2D5646F30, 16 bytes long.
 Data: <  d&#213;&#194;           > 10 7F 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C2D5647F10, 992 bytes long.
 Data: <0od&#213;&#194;   p d&#213;&#194;   > 30 6F 64 D5 C2 02 00 00 70 0A 64 D5 C2 02 00 00 
{96} normal block at 0x000002C2D5640FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002C2D563EE10, 16 bytes long.
 Data: <pfd&#213;&#194;           > 70 66 64 D5 C2 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002C2D5646670, 40 bytes long.
 Data: < &#238;c&#213;&#194;   &#176; d&#213;&#194;   > 10 EE 63 D5 C2 02 00 00 B0 0F 64 D5 C2 02 00 00 
{73} normal block at 0x000002C2D563EFA0, 16 bytes long.
 Data: < &#234;l6&#246;           > 80 EA 6C 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C2D563E640, 16 bytes long.
 Data: <@&#233;l6&#246;           > 40 E9 6C 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C2D563E8C0, 16 bytes long.
 Data: <&#248;Wi6&#246;           > F8 57 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C2D563EBE0, 16 bytes long.
 Data: <&#216;Wi6&#246;           > D8 57 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C2D563EF50, 16 bytes long.
 Data: <P i6&#246;           > 50 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C2D563E5F0, 16 bytes long.
 Data: <0 i6&#246;           > 30 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C2D563F0E0, 16 bytes long.
 Data: <&#224; i6&#246;           > E0 02 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C2D563E730, 16 bytes long.
 Data: <  i6&#246;           > 10 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C2D563ECD0, 16 bytes long.
 Data: <p i6&#246;           > 70 04 69 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C2D563EB90, 16 bytes long.
 Data: < &#192;g6&#246;           > 18 C0 67 36 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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