Task 38622587

Name hif2a_2_A20_A33_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND1722_1
Workunit 31573256
Created 20 Apr 2026, 20:03:04 UTC
Sent 20 Apr 2026, 20:03:13 UTC
Report deadline 25 Apr 2026, 20:03:13 UTC
Received 21 Apr 2026, 1:11:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550955
Run time 3 hours 54 min 34 sec
CPU time 3 hours 54 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 453.95 MB
Peak swap size 9.48 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:05:07 (18028): wrapper (7.9.26016): starting
22:05:07 (18028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
22:05:08 (18028): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:05:08 (18028): 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\11\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\11\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
03:10:03 (18028): C:/Windows/system32/cmd.exe exited; CPU time 14074.250000
03:10:03 (18028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 211527801 bytes.
Dumping objects ->
{3835254} normal block at 0x000001797E67D290, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x000001797E67D840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001797E67CDC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x000001797E67CF80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001797C940AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x000001797E6C6D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x000001797E6DE140, 235 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) : {3835165} normal block at 0x000001797C93D860, 8 bytes long.
 Data: <  &#246;|y   > 00 00 F6 7C 79 01 00 00 
{3834563} normal block at 0x000001797C92B980, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001797C93D4F0, 8 bytes long.
 Data: <`&#216;&#146;|y   > 60 D8 92 7C 79 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001797C930B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001797C931B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001797C9455C0, 16 bytes long.
 Data: <&#184;g&#148;|y           > B8 67 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001797C9462E0, 16 bytes long.
 Data: < g&#148;|y           > 90 67 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001797C940EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001797C945A70, 16 bytes long.
 Data: <hg&#148;|y           > 68 67 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001797C945FC0, 16 bytes long.
 Data: <@g&#148;|y           > 40 67 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001797C9461A0, 16 bytes long.
 Data: < g&#148;|y           > 18 67 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001797C946150, 16 bytes long.
 Data: <&#240;f&#148;|y           > F0 66 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001797C9407D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001797C946380, 16 bytes long.
 Data: <&#184;*&#147;|y           > B8 2A 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001797C9411F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001797C945F70, 16 bytes long.
 Data: < *&#147;|y           > 90 2A 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001797C9454D0, 16 bytes long.
 Data: <h*&#147;|y           > 68 2A 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001797C9460B0, 16 bytes long.
 Data: <@*&#147;|y           > 40 2A 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001797C945F20, 16 bytes long.
 Data: < *&#147;|y           > 18 2A 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001797C945AC0, 16 bytes long.
 Data: <&#240;)&#147;|y           > F0 29 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001797C945890, 16 bytes long.
 Data: <&#200;)&#147;|y           > C8 29 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001797C941790, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001797C945700, 16 bytes long.
 Data: <&#160;)&#147;|y           > A0 29 93 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001797C9329A0, 320 bytes long.
 Data: < W&#148;|y     &#148;|y   > 00 57 94 7C 79 01 00 00 90 17 94 7C 79 01 00 00 
{275} normal block at 0x000001797C945BB0, 16 bytes long.
 Data: <&#208;f&#148;|y           > D0 66 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001797C9457A0, 16 bytes long.
 Data: <&#168;f&#148;|y           > A8 66 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001797C941B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001797C945E80, 16 bytes long.
 Data: < f&#148;|y           > 80 66 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001797C941610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001797C946420, 16 bytes long.
 Data: <&#200;e&#148;|y           > C8 65 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001797C945DE0, 16 bytes long.
 Data: <&#160;e&#148;|y           > A0 65 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001797C945A20, 16 bytes long.
 Data: <xe&#148;|y           > 78 65 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001797C945570, 16 bytes long.
 Data: <Pe&#148;|y           > 50 65 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001797C9459D0, 16 bytes long.
 Data: <(e&#148;|y           > 28 65 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001797C945980, 16 bytes long.
 Data: < e&#148;|y           > 00 65 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001797C945750, 16 bytes long.
 Data: <p &#148;|y           > 70 0A 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001797C940A70, 40 bytes long.
 Data: <PW&#148;|y    ml~y   > 50 57 94 7C 79 01 00 00 00 6D 6C 7E 79 01 00 00 
{261} normal block at 0x000001797C945D90, 16 bytes long.
 Data: <&#224;d&#148;|y           > E0 64 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001797C945D40, 16 bytes long.
 Data: <&#184;d&#148;|y           > B8 64 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001797C940CB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001797C945CF0, 16 bytes long.
 Data: < d&#148;|y           > 90 64 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001797C946490, 992 bytes long.
 Data: <&#240;\&#148;|y   &#176; &#148;|y   > F0 5C 94 7C 79 01 00 00 B0 0C 94 7C 79 01 00 00 
{93} normal block at 0x000001797C941850, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001797C93DB30, 16 bytes long.
 Data: <&#160; &#148;|y           > A0 05 94 7C 79 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001797C9405A0, 40 bytes long.
 Data: <0&#219;&#147;|y   P &#148;|y   > 30 DB 93 7C 79 01 00 00 50 18 94 7C 79 01 00 00 
{70} normal block at 0x000001797C93DEA0, 16 bytes long.
 Data: < &#234;&#209; &#246;           > 80 EA D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001797C93D810, 16 bytes long.
 Data: <@&#233;&#209; &#246;           > 40 E9 D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001797C93E030, 16 bytes long.
 Data: <&#248;W&#206; &#246;           > F8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001797C93DEF0, 16 bytes long.
 Data: <&#216;W&#206; &#246;           > D8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001797C93D220, 16 bytes long.
 Data: <P &#206; &#246;           > 50 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001797C93DA90, 16 bytes long.
 Data: <0 &#206; &#246;           > 30 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001797C93DB80, 16 bytes long.
 Data: <&#224; &#206; &#246;           > E0 02 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001797C93D4A0, 16 bytes long.
 Data: <  &#206; &#246;           > 10 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001797C93D450, 16 bytes long.
 Data: <p &#206; &#246;           > 70 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001797C93D3B0, 16 bytes long.
 Data: < &#192;&#204; &#246;           > 18 C0 CC 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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