Task 38616794

Name HIF2A_2_A04_A40_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND8977_0
Workunit 31568567
Created 17 Apr 2026, 23:04:57 UTC
Sent 17 Apr 2026, 23:05:04 UTC
Report deadline 22 Apr 2026, 23:05:04 UTC
Received 18 Apr 2026, 14:56:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 4 hours 4 min 30 sec
CPU time 3 hours 36 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.42 MB
Peak swap size 12.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:49:09 (11692): wrapper (7.9.26016): starting
05:49:09 (11692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A40_0.pdb
QB_A04_A40_0.xml
QB_A04_A40.inpcrd
QB_A04_A40_input.yaml
QB_A04_A40.pdb
QB_A04_A40.prmtop
QB_A04_A40_sys.xml
run.bat
run.sh
05:49:10 (11692): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:49:10 (11692): 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
09:55:12 (11692): C:/Windows/system32/cmd.exe exited; CPU time 12984.703125
09:55:12 (11692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 195384672 bytes.
Dumping objects ->
{3835257} normal block at 0x0000020424D81410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000020424D80C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020424D81020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000020424D808B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000020424D80FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000020424E2B2C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000020424E1F880, 85 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) : {3835168} normal block at 0x0000020423166C90, 8 bytes long.
 Data: <  &#188;$    > 00 00 BC 24 04 02 00 00 
{3834550} normal block at 0x0000020424E1F4C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000020423166600, 8 bytes long.
 Data: <&#208;&#233;&#216;$    > D0 E9 D8 24 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002042316C320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020423155C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000204231718A0, 16 bytes long.
 Data: <&#216;6 #            > D8 36 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020423171850, 16 bytes long.
 Data: <&#176;6 #            > B0 36 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002042316CBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020423171AD0, 16 bytes long.
 Data: < 6 #            > 88 36 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020423171800, 16 bytes long.
 Data: <`6 #            > 60 36 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020423171E40, 16 bytes long.
 Data: <86 #            > 38 36 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020423171DF0, 16 bytes long.
 Data: < 6 #            > 10 36 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002042316B310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020423171710, 16 bytes long.
 Data: < \ #            > 08 5C 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002042316C650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020423171490, 16 bytes long.
 Data: <&#224;[ #            > E0 5B 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020423171A80, 16 bytes long.
 Data: <&#184;[ #            > B8 5B 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020423171580, 16 bytes long.
 Data: < [ #            > 90 5B 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020423171990, 16 bytes long.
 Data: <h[ #            > 68 5B 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020423171D50, 16 bytes long.
 Data: <@[ #            > 40 5B 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020423171120, 16 bytes long.
 Data: < [ #            > 18 5B 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002042316CD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020423171CB0, 16 bytes long.
 Data: <&#240;Z #            > F0 5A 15 23 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020423155AF0, 320 bytes long.
 Data: <&#176;  #     &#205; #    > B0 1C 17 23 04 02 00 00 10 CD 16 23 04 02 00 00 
{270} normal block at 0x00000204231710D0, 16 bytes long.
 Data: <&#240;5 #            > F0 35 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000204231716C0, 16 bytes long.
 Data: <&#200;5 #            > C8 35 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002042316D070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020423171260, 16 bytes long.
 Data: <&#160;5 #            > A0 35 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002042316C890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000204231718F0, 16 bytes long.
 Data: <&#232;4 #            > E8 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000204231715D0, 16 bytes long.
 Data: <&#192;4 #            > C0 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000204231713F0, 16 bytes long.
 Data: < 4 #            > 98 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020423171760, 16 bytes long.
 Data: <p4 #            > 70 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020423171C10, 16 bytes long.
 Data: <H4 #            > 48 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000204231717B0, 16 bytes long.
 Data: < 4 #            > 20 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020423171080, 16 bytes long.
 Data: < &#182; #            > 20 B6 16 23 04 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002042316B620, 40 bytes long.
 Data: <   #    &#192;&#178;&#226;$    > 80 10 17 23 04 02 00 00 C0 B2 E2 24 04 02 00 00 
{256} normal block at 0x0000020423171BC0, 16 bytes long.
 Data: < 4 #            > 00 34 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020423171B20, 16 bytes long.
 Data: <&#216;3 #            > D8 33 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002042316D130, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020423170FE0, 16 bytes long.
 Data: <&#176;3 #            > B0 33 17 23 04 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000204231733B0, 992 bytes long.
 Data: <&#224;  #    0&#209; #    > E0 0F 17 23 04 02 00 00 30 D1 16 23 04 02 00 00 
{88} normal block at 0x000002042316CFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020423166C40, 16 bytes long.
 Data: <&#224;&#176; #            > E0 B0 16 23 04 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002042316B0E0, 40 bytes long.
 Data: <@l #    &#176;&#207; #    > 40 6C 16 23 04 02 00 00 B0 CF 16 23 04 02 00 00 
{65} normal block at 0x0000020423166BA0, 16 bytes long.
 Data: < &#234;&#191;&#164;&#247;           > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020423166830, 16 bytes long.
 Data: <@&#233;&#191;&#164;&#247;           > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020423166420, 16 bytes long.
 Data: <&#248;W&#188;&#164;&#247;           > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204231667E0, 16 bytes long.
 Data: <&#216;W&#188;&#164;&#247;           > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020423167190, 16 bytes long.
 Data: <P &#188;&#164;&#247;           > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000204231663D0, 16 bytes long.
 Data: <0 &#188;&#164;&#247;           > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020423166880, 16 bytes long.
 Data: <&#224; &#188;&#164;&#247;           > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000204231671E0, 16 bytes long.
 Data: <  &#188;&#164;&#247;           > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000204231666F0, 16 bytes long.
 Data: <p &#188;&#164;&#247;           > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020423166B50, 16 bytes long.
 Data: < &#192;&#186;&#164;&#247;           > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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