Task 38614404

Name HIF2A_2_A04_A40_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND3645_0
Workunit 31566768
Created 17 Apr 2026, 13:36:26 UTC
Sent 17 Apr 2026, 13:36:31 UTC
Report deadline 22 Apr 2026, 13:36:31 UTC
Received 17 Apr 2026, 22:25:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652067
Run time 3 hours 59 min 36 sec
CPU time 3 hours 4 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,818.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.86 MB
Peak swap size 6.64 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:26:44 (2772): wrapper (7.9.26016): starting
14:26:44 (2772): 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
14:26:45 (2772): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:26:45 (2772): 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\2\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\2\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
18:25:21 (2772): C:/Windows/system32/cmd.exe exited; CPU time 11083.218750
18:25:21 (2772): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 192360521 bytes.
Dumping objects ->
{3835268} normal block at 0x0000026C3C7C3A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000026C3C7C39C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000026C3C7C3950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x0000026C3C7C3C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000026C3C7C3BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000026C3E3759E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000026C3C7B10C0, 255 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) : {3835179} normal block at 0x0000026C3C7BD280, 8 bytes long.
 Data: <  t<l   > 00 00 74 3C 6C 02 00 00 
{3834570} normal block at 0x0000026C3C7B0A80, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000026C3C7BD9B0, 8 bytes long.
 Data: <@&#213;z<l   > 40 D5 7A 3C 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000026C3C7B0E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026C3C7B1E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000026C3C7C47E0, 16 bytes long.
 Data: <HX|<l           > 48 58 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026C3C7C4880, 16 bytes long.
 Data: < X|<l           > 20 58 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C3C7C10A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000026C3C7C4AB0, 16 bytes long.
 Data: <&#248;W|<l           > F8 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C3C7C4E20, 16 bytes long.
 Data: <&#208;W|<l           > D0 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026C3C7C4FB0, 16 bytes long.
 Data: <&#168;W|<l           > A8 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026C3C7C4600, 16 bytes long.
 Data: < W|<l           > 80 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026C3C7C3DB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000026C3C7C4A60, 16 bytes long.
 Data: <h&#252;z<l           > 68 FC 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026C3C7C11C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000026C3C7C4790, 16 bytes long.
 Data: <@&#252;z<l           > 40 FC 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026C3C7C49C0, 16 bytes long.
 Data: < &#252;z<l           > 18 FC 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026C3C7C5050, 16 bytes long.
 Data: <&#240;&#251;z<l           > F0 FB 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026C3C7C4970, 16 bytes long.
 Data: <&#200;&#251;z<l           > C8 FB 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026C3C7C45B0, 16 bytes long.
 Data: <&#160;&#251;z<l           > A0 FB 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026C3C7C5320, 16 bytes long.
 Data: <x&#251;z<l           > 78 FB 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026C3C7C0620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000026C3C7C4740, 16 bytes long.
 Data: <P&#251;z<l           > 50 FB 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C3C7AFB50, 320 bytes long.
 Data: <@G|<l     |<l   > 40 47 7C 3C 6C 02 00 00 20 06 7C 3C 6C 02 00 00 
{271} normal block at 0x0000026C3C7C53C0, 16 bytes long.
 Data: <`W|<l           > 60 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026C3C7C54B0, 16 bytes long.
 Data: <8W|<l           > 38 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026C3C7C1040, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000026C3C7C4BA0, 16 bytes long.
 Data: < W|<l           > 10 57 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C3C7C0E60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000026C3C7C5190, 16 bytes long.
 Data: <XV|<l           > 58 56 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026C3C7C5000, 16 bytes long.
 Data: <0V|<l           > 30 56 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026C3C7C4D80, 16 bytes long.
 Data: < V|<l           > 08 56 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026C3C7C5280, 16 bytes long.
 Data: <&#224;U|<l           > E0 55 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026C3C7C52D0, 16 bytes long.
 Data: <&#184;U|<l           > B8 55 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026C3C7C4EC0, 16 bytes long.
 Data: < U|<l           > 90 55 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026C3C7C4E70, 16 bytes long.
 Data: <&#208;<|<l           > D0 3C 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026C3C7C3CD0, 40 bytes long.
 Data: <pN|<l   &#224;Y7>l   > 70 4E 7C 3C 6C 02 00 00 E0 59 37 3E 6C 02 00 00 
{257} normal block at 0x0000026C3C7C5230, 16 bytes long.
 Data: <pU|<l           > 70 55 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026C3C7C5370, 16 bytes long.
 Data: <HU|<l           > 48 55 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026C3C7C09E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000026C3C7C46F0, 16 bytes long.
 Data: < U|<l           > 20 55 7C 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000026C3C7C5520, 992 bytes long.
 Data: <&#240;F|<l   &#224;	|<l   > F0 46 7C 3C 6C 02 00 00 E0 09 7C 3C 6C 02 00 00 
{89} normal block at 0x0000026C3C7C0EC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000026C3C7BD140, 16 bytes long.
 Data: <@&#196;z<l           > 40 C4 7A 3C 6C 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000026C3C7AC440, 40 bytes long.
 Data: <@&#209;{<l   &#192; |<l   > 40 D1 7B 3C 6C 02 00 00 C0 0E 7C 3C 6C 02 00 00 
{66} normal block at 0x0000026C3C7BD730, 16 bytes long.
 Data: < &#234; &#163;&#247;           > 80 EA 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026C3C7BD640, 16 bytes long.
 Data: <@&#233; &#163;&#247;           > 40 E9 13 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026C3C7BD870, 16 bytes long.
 Data: <&#248;W &#163;&#247;           > F8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026C3C7BD6E0, 16 bytes long.
 Data: <&#216;W &#163;&#247;           > D8 57 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C3C7BD7D0, 16 bytes long.
 Data: <P  &#163;&#247;           > 50 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026C3C7BDD20, 16 bytes long.
 Data: <0  &#163;&#247;           > 30 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026C3C7BDC30, 16 bytes long.
 Data: <&#224;  &#163;&#247;           > E0 02 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026C3C7BD690, 16 bytes long.
 Data: <   &#163;&#247;           > 10 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026C3C7BD5A0, 16 bytes long.
 Data: <p  &#163;&#247;           > 70 04 10 A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026C3C7BD5F0, 16 bytes long.
 Data: < &#192; &#163;&#247;           > 18 C0 0E A3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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