Task 38623867

Name hif2a_2_A20_A09_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND3489_0
Workunit 31574409
Created 22 Apr 2026, 2:11:18 UTC
Sent 22 Apr 2026, 2:11:24 UTC
Report deadline 27 Apr 2026, 2:11:24 UTC
Received 22 Apr 2026, 7:02:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 3 hours 59 min 29 sec
CPU time 3 hours 59 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 195.46 MB
Peak swap size 12.78 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
20:02:12 (13568): wrapper (7.9.26016): starting
20:02:12 (13568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A09_0.pdb
QB_A20_A09_0.xml
QB_A20_A09.inpcrd
QB_A20_A09_input.yaml
QB_A20_A09.pdb
QB_A20_A09.prmtop
QB_A20_A09_sys.xml
run.bat
run.sh
20:02:13 (13568): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:02:13 (13568): 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
00:00:18 (13568): C:/Windows/system32/cmd.exe exited; CPU time 14369.687500
00:00:18 (13568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 189786775 bytes.
Dumping objects ->
{3835322} normal block at 0x000001DDF6325690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001DDF6325000, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001DDF6324F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000001DDF4686050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001DDF4685E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001DDF62C8F10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001DDF46AA6D0, 155 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) : {3835233} normal block at 0x000001DDF467E830, 8 bytes long.
 Data: <  a&#244;&#221;   > 00 00 61 F4 DD 01 00 00 
{3834585} normal block at 0x000001DDF46AA350, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001DDF467ECE0, 8 bytes long.
 Data: <p&#235; &#246;&#221;   > 70 EB 1D F6 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DDF46717E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DDF46728F0, 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 0x000001DDF4686860, 16 bytes long.
 Data: <&#232;vh&#244;&#221;           > E8 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDF46871C0, 16 bytes long.
 Data: <&#192;vh&#244;&#221;           > C0 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DDF4682750, 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 0x000001DDF46872B0, 16 bytes long.
 Data: < vh&#244;&#221;           > 98 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDF4686AE0, 16 bytes long.
 Data: <pvh&#244;&#221;           > 70 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DDF4686A90, 16 bytes long.
 Data: <Hvh&#244;&#221;           > 48 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDF4687120, 16 bytes long.
 Data: < vh&#244;&#221;           > 20 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDF46860C0, 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 0x000001DDF4686F90, 16 bytes long.
 Data: <h g&#244;&#221;           > 68 15 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDF4681E50, 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 0x000001DDF4686F40, 16 bytes long.
 Data: <@ g&#244;&#221;           > 40 15 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDF4686810, 16 bytes long.
 Data: <  g&#244;&#221;           > 18 15 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDF4686EA0, 16 bytes long.
 Data: <&#240; g&#244;&#221;           > F0 14 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDF46867C0, 16 bytes long.
 Data: <&#200; g&#244;&#221;           > C8 14 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDF46869F0, 16 bytes long.
 Data: <&#160; g&#244;&#221;           > A0 14 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDF46870D0, 16 bytes long.
 Data: <x g&#244;&#221;           > 78 14 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDF46826F0, 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 0x000001DDF4687080, 16 bytes long.
 Data: <P g&#244;&#221;           > 50 14 67 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDF4671450, 320 bytes long.
 Data: < ph&#244;&#221;   &#240;&h&#244;&#221;   > 80 70 68 F4 DD 01 00 00 F0 26 68 F4 DD 01 00 00 
{276} normal block at 0x000001DDF46869A0, 16 bytes long.
 Data: < vh&#244;&#221;           > 00 76 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDF4686E50, 16 bytes long.
 Data: <&#216;uh&#244;&#221;           > D8 75 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDF4681EB0, 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 0x000001DDF4687170, 16 bytes long.
 Data: <&#176;uh&#244;&#221;           > B0 75 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDF4681C70, 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 0x000001DDF46868B0, 16 bytes long.
 Data: <&#248;th&#244;&#221;           > F8 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDF4686770, 16 bytes long.
 Data: <&#208;th&#244;&#221;           > D0 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDF4686590, 16 bytes long.
 Data: <&#168;th&#244;&#221;           > A8 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDF4686EF0, 16 bytes long.
 Data: < th&#244;&#221;           > 80 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDF4687030, 16 bytes long.
 Data: <Xth&#244;&#221;           > 58 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDF4687350, 16 bytes long.
 Data: <0th&#244;&#221;           > 30 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDF46866D0, 16 bytes long.
 Data: <`\h&#244;&#221;           > 60 5C 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDF4685C60, 40 bytes long.
 Data: <&#208;fh&#244;&#221;     ,&#246;&#221;   > D0 66 68 F4 DD 01 00 00 10 8F 2C F6 DD 01 00 00 
{262} normal block at 0x000001DDF4686950, 16 bytes long.
 Data: < th&#244;&#221;           > 10 74 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDF4686A40, 16 bytes long.
 Data: <&#232;sh&#244;&#221;           > E8 73 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDF4682270, 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 0x000001DDF4686D10, 16 bytes long.
 Data: <&#192;sh&#244;&#221;           > C0 73 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDF46873C0, 992 bytes long.
 Data: < mh&#244;&#221;   p"h&#244;&#221;   > 10 6D 68 F4 DD 01 00 00 70 22 68 F4 DD 01 00 00 
{94} normal block at 0x000001DDF4682630, 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 0x000001DDF467E510, 16 bytes long.
 Data: <&#240;bh&#244;&#221;           > F0 62 68 F4 DD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DDF46862F0, 40 bytes long.
 Data: < &#229;g&#244;&#221;   0&h&#244;&#221;   > 10 E5 67 F4 DD 01 00 00 30 26 68 F4 DD 01 00 00 
{71} normal block at 0x000001DDF467E1F0, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DDF467EC90, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DDF467E3D0, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDF467E010, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDF467EE20, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDF467E7E0, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDF467EDD0, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDF467E790, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDF467EBF0, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDF467E650, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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