Task 38640289

Name hif2a_2_A12_A23_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND8424_0
Workunit 31587686
Created 1 May 2026, 11:17:02 UTC
Sent 1 May 2026, 11:17:10 UTC
Report deadline 6 May 2026, 11:17:10 UTC
Received 2 May 2026, 8:09:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 10 hours 11 min 54 sec
CPU time 10 hours 11 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.40 MB
Peak swap size 12.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:08:07 (30592): wrapper (7.9.26016): starting
00:08:07 (30592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A23_0.pdb
QB_A12_A23_0.xml
QB_A12_A23.inpcrd
QB_A12_A23_input.yaml
QB_A12_A23.pdb
QB_A12_A23.prmtop
QB_A12_A23_sys.xml
run.bat
run.sh
00:08:08 (30592): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:08:08 (30592): 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 'E:\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 'E:\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
10:08:52 (30592): C:/Windows/system32/cmd.exe exited; CPU time 36714.796875
10:08:52 (30592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 499194161 bytes.
Dumping objects ->
{3835314} normal block at 0x0000019E09444E50, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x0000019E0B221450, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x0000019E0B220AF0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x0000019E0B2213F0, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x0000019E0B2209D0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x0000019E09444DE0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x0000019E0B1EBA00, 100 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) : {3835225} normal block at 0x0000019E0943D670, 8 bytes long.
 Data: <  @	&#158;   > 00 00 40 09 9E 01 00 00 
{3834578} normal block at 0x0000019E0B1EBC80, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000019E0943DEE0, 8 bytes long.
 Data: <`&#207;B	&#158;   > 60 CF 42 09 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019E09430B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019E094326B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019E09446500, 16 bytes long.
 Data: <&#232;hD	&#158;           > E8 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E09446050, 16 bytes long.
 Data: <&#192;hD	&#158;           > C0 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019E094411E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019E094461E0, 16 bytes long.
 Data: < hD	&#158;           > 98 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E09445D80, 16 bytes long.
 Data: <phD	&#158;           > 70 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019E09445C90, 16 bytes long.
 Data: <HhD	&#158;           > 48 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E09446000, 16 bytes long.
 Data: < hD	&#158;           > 20 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019E09444BB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019E09445FB0, 16 bytes long.
 Data: <(&#197;B	&#158;           > 28 C5 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E09441420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019E09445D30, 16 bytes long.
 Data: < &#197;B	&#158;           > 00 C5 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E094464B0, 16 bytes long.
 Data: <&#216;&#196;B	&#158;           > D8 C4 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E09445B00, 16 bytes long.
 Data: <&#176;&#196;B	&#158;           > B0 C4 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E09445920, 16 bytes long.
 Data: < &#196;B	&#158;           > 88 C4 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019E09445650, 16 bytes long.
 Data: <`&#196;B	&#158;           > 60 C4 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E09446190, 16 bytes long.
 Data: <8&#196;B	&#158;           > 38 C4 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019E094407C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019E09446410, 16 bytes long.
 Data: < &#196;B	&#158;           > 10 C4 42 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E0942C410, 320 bytes long.
 Data: < dD	&#158;   &#192; D	&#158;   > 10 64 44 09 9E 01 00 00 C0 07 44 09 9E 01 00 00 
{274} normal block at 0x0000019E09446140, 16 bytes long.
 Data: < hD	&#158;           > 00 68 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E094458D0, 16 bytes long.
 Data: <&#216;gD	&#158;           > D8 67 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019E09441000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019E094459C0, 16 bytes long.
 Data: <&#176;gD	&#158;           > B0 67 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E09441660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019E09446460, 16 bytes long.
 Data: <&#248;fD	&#158;           > F8 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E09445F60, 16 bytes long.
 Data: <&#208;fD	&#158;           > D0 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E094463C0, 16 bytes long.
 Data: <&#168;fD	&#158;           > A8 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019E09445C40, 16 bytes long.
 Data: < fD	&#158;           > 80 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E09445EC0, 16 bytes long.
 Data: <XfD	&#158;           > 58 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019E09445A60, 16 bytes long.
 Data: <0fD	&#158;           > 30 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E094460F0, 16 bytes long.
 Data: <`JD	&#158;           > 60 4A 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019E09444A60, 40 bytes long.
 Data: <&#240;`D	&#158;   &#224;MD	&#158;   > F0 60 44 09 9E 01 00 00 E0 4D 44 09 9E 01 00 00 
{260} normal block at 0x0000019E094457E0, 16 bytes long.
 Data: < fD	&#158;           > 10 66 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E09445E20, 16 bytes long.
 Data: <&#232;eD	&#158;           > E8 65 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019E094413C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019E09446320, 16 bytes long.
 Data: <&#192;eD	&#158;           > C0 65 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019E094465C0, 992 bytes long.
 Data: < cD	&#158;   &#192; D	&#158;   > 20 63 44 09 9E 01 00 00 C0 13 44 09 9E 01 00 00 
{92} normal block at 0x0000019E094416C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019E0943D300, 16 bytes long.
 Data: <&#192; D	&#158;           > C0 06 44 09 9E 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019E094406C0, 40 bytes long.
 Data: < &#211;C	&#158;   &#192; D	&#158;   > 00 D3 43 09 9E 01 00 00 C0 16 44 09 9E 01 00 00 
{69} normal block at 0x0000019E0943D490, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019E0943D170, 16 bytes long.
 Data: <@&#233;&#232;;&#247;           > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019E0943DB70, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019E0943D080, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019E0943DDA0, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019E0943DB20, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E0943D350, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019E0943D8F0, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019E0943D3F0, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019E0943D120, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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