Task 38622042

Name hif2a_2_A32_A13_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND6260_1
Workunit 31572655
Created 20 Apr 2026, 13:11:27 UTC
Sent 20 Apr 2026, 13:11:30 UTC
Report deadline 25 Apr 2026, 13:11:30 UTC
Received 20 Apr 2026, 22:43:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 34 min 22 sec
CPU time 2 hours 59 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.16 MB
Peak swap size 6.89 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:09:12 (20648): wrapper (7.9.26016): starting
12:09:12 (20648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
12:09:13 (20648): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:13 (20648): 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
15:43:01 (20648): C:/Windows/system32/cmd.exe exited; CPU time 10782.125000
15:43:01 (20648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 187362505 bytes.
Dumping objects ->
{3835649} normal block at 0x0000026525CD89F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000026523FC6180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000026523FC6110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000026523FC60A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000026523FC6030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000026525CE8100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000026523FC3DA0, 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) : {3835560} normal block at 0x0000026523FBD630, 8 bytes long.
 Data: <  C$e   > 00 00 43 24 65 02 00 00 
{3834734} normal block at 0x0000026523FC3CC0, 155 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 0x0000026523FBDF90, 8 bytes long.
 Data: <PL&#212;%e   > 50 4C D4 25 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000026523FB1360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026523FB24D0, 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 0x0000026523FC7440, 16 bytes long.
 Data: < {&#252;#e           > 98 7B FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000026523FC6A40, 16 bytes long.
 Data: <p{&#252;#e           > 70 7B FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026523FBF7A0, 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 0x0000026523FC73A0, 16 bytes long.
 Data: <H{&#252;#e           > 48 7B FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026523FC7260, 16 bytes long.
 Data: < {&#252;#e           > 20 7B FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026523FC71C0, 16 bytes long.
 Data: <&#248;z&#252;#e           > F8 7A FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026523FC7350, 16 bytes long.
 Data: <&#208;z&#252;#e           > D0 7A FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026523FC5F50, 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 0x0000026523FC6C20, 16 bytes long.
 Data: < &#244;&#250;#e           > 88 F4 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026523FBF6E0, 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 0x0000026523FC7120, 16 bytes long.
 Data: <`&#244;&#250;#e           > 60 F4 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026523FC6DB0, 16 bytes long.
 Data: <8&#244;&#250;#e           > 38 F4 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026523FC69F0, 16 bytes long.
 Data: < &#244;&#250;#e           > 10 F4 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026523FC7210, 16 bytes long.
 Data: <&#232;&#243;&#250;#e           > E8 F3 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026523FC73F0, 16 bytes long.
 Data: <&#192;&#243;&#250;#e           > C0 F3 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026523FC72B0, 16 bytes long.
 Data: < &#243;&#250;#e           > 98 F3 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026523FBFCE0, 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 0x0000026523FC6E00, 16 bytes long.
 Data: <p&#243;&#250;#e           > 70 F3 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026523FAF370, 320 bytes long.
 Data: < n&#252;#e   &#224;&#252;&#251;#e   > 00 6E FC 23 65 02 00 00 E0 FC FB 23 65 02 00 00 
{277} normal block at 0x0000026523FC6900, 16 bytes long.
 Data: <&#176;z&#252;#e           > B0 7A FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026523FC6F40, 16 bytes long.
 Data: < z&#252;#e           > 88 7A FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026523FC00A0, 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 0x0000026523FC70D0, 16 bytes long.
 Data: <`z&#252;#e           > 60 7A FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026523FBF9E0, 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 0x0000026523FC69A0, 16 bytes long.
 Data: <&#168;y&#252;#e           > A8 79 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026523FC6BD0, 16 bytes long.
 Data: < y&#252;#e           > 80 79 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026523FC6D60, 16 bytes long.
 Data: <Xy&#252;#e           > 58 79 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026523FC7080, 16 bytes long.
 Data: <0y&#252;#e           > 30 79 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026523FC7800, 16 bytes long.
 Data: < y&#252;#e           > 08 79 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026523FC6E50, 16 bytes long.
 Data: <&#224;x&#252;#e           > E0 78 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026523FC6AE0, 16 bytes long.
 Data: < d&#252;#e           > 20 64 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026523FC6420, 40 bytes long.
 Data: <&#224;j&#252;#e     &#206;%e   > E0 6A FC 23 65 02 00 00 00 81 CE 25 65 02 00 00 
{263} normal block at 0x0000026523FC6A90, 16 bytes long.
 Data: <&#192;x&#252;#e           > C0 78 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026523FC7530, 16 bytes long.
 Data: < x&#252;#e           > 98 78 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026523FBFD40, 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 0x0000026523FC74E0, 16 bytes long.
 Data: <px&#252;#e           > 70 78 FC 23 65 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026523FC7870, 992 bytes long.
 Data: <&#224;t&#252;#e   @&#253;&#251;#e   > E0 74 FC 23 65 02 00 00 40 FD FB 23 65 02 00 00 
{95} normal block at 0x0000026523FC0100, 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 0x0000026523FBDDB0, 16 bytes long.
 Data: <@&#229;&#250;#e           > 40 E5 FA 23 65 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000026523FAE540, 40 bytes long.
 Data: <&#176;&#221;&#251;#e     &#252;#e   > B0 DD FB 23 65 02 00 00 00 01 FC 23 65 02 00 00 
{72} normal block at 0x0000026523FBDCC0, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026523FBDC20, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026523FBD8B0, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026523FBD400, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026523FBDC70, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026523FBDE50, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026523FBDD10, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026523FBDB30, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026523FBD860, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026523FBD2C0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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