Task 38622198

Name HIF2A_2_A28_A11_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND2477_0
Workunit 31572998
Created 20 Apr 2026, 15:03:00 UTC
Sent 20 Apr 2026, 15:03:11 UTC
Report deadline 25 Apr 2026, 15:03:11 UTC
Received 21 Apr 2026, 7:04:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 3 hours 26 min 45 sec
CPU time 3 hours 26 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 526.31 MB
Peak swap size 24.58 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:48:06 (30752): wrapper (7.9.26016): starting
05:48:06 (30752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
05:48:07 (30752): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:48:07 (30752): 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
09:04:05 (30752): C:/Windows/system32/cmd.exe exited; CPU time 12405.609375
09:04:05 (30752): 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: 157559114 bytes.
Dumping objects ->
{3835556} normal block at 0x0000025306095A30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000253041A6660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x00000253041A63C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x00000253041A6350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x00000253041A65F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x000002530603A310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000002530604E530, 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) : {3835467} normal block at 0x000002530419E880, 8 bytes long.
 Data: <  &#178; S   > 00 00 B2 05 53 02 00 00 
{3834685} normal block at 0x000002530604D4F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002530419E420, 8 bytes long.
 Data: <@[  S   > 40 5B 0C 06 53 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025304191B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000253041928F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000253041A68F0, 16 bytes long.
 Data: <&#232;|  S           > E8 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000253041A6E90, 16 bytes long.
 Data: <&#192;|  S           > C0 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000253041A2170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000253041A6DF0, 16 bytes long.
 Data: < |  S           > 98 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000253041A68A0, 16 bytes long.
 Data: <p|  S           > 70 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000253041A7700, 16 bytes long.
 Data: <H|  S           > 48 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000253041A7160, 16 bytes long.
 Data: < |  S           > 20 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000253041A6430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000253041A6B70, 16 bytes long.
 Data: <&#216;^  S           > D8 5E 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000253041A21D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000253041A7520, 16 bytes long.
 Data: <&#176;^  S           > B0 5E 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000253041A6A80, 16 bytes long.
 Data: < ^  S           > 88 5E 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000253041A6F30, 16 bytes long.
 Data: <`^  S           > 60 5E 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000253041A7390, 16 bytes long.
 Data: <8^  S           > 38 5E 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000253041A72F0, 16 bytes long.
 Data: < ^  S           > 10 5E 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000253041A7660, 16 bytes long.
 Data: <&#232;]  S           > E8 5D 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000253041A2110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000253041A7250, 16 bytes long.
 Data: <&#192;]  S           > C0 5D 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000253041A5DC0, 320 bytes long.
 Data: <Pr  S    !  S   > 50 72 1A 04 53 02 00 00 10 21 1A 04 53 02 00 00 
{273} normal block at 0x00000253041A74D0, 16 bytes long.
 Data: < |  S           > 00 7C 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000253041A7020, 16 bytes long.
 Data: <&#216;{  S           > D8 7B 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000253041A1F90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000253041A6D00, 16 bytes long.
 Data: <&#176;{  S           > B0 7B 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000253041A24D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000253041A7570, 16 bytes long.
 Data: <&#248;z  S           > F8 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000253041A70C0, 16 bytes long.
 Data: <&#208;z  S           > D0 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000253041A7480, 16 bytes long.
 Data: <&#168;z  S           > A8 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000253041A6850, 16 bytes long.
 Data: < z  S           > 80 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000253041A7070, 16 bytes long.
 Data: <Xz  S           > 58 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000253041A7430, 16 bytes long.
 Data: <0z  S           > 30 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000253041A77A0, 16 bytes long.
 Data: <&#160;d  S           > A0 64 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000253041A64A0, 40 bytes long.
 Data: <&#160;w  S    &#163;  S   > A0 77 1A 04 53 02 00 00 10 A3 03 06 53 02 00 00 
{259} normal block at 0x00000253041A7610, 16 bytes long.
 Data: < z  S           > 10 7A 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000253041A76B0, 16 bytes long.
 Data: <&#232;y  S           > E8 79 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000253041A19F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000253041A6F80, 16 bytes long.
 Data: <&#192;y  S           > C0 79 1A 04 53 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000253041A79C0, 992 bytes long.
 Data: < o  S   &#240;   S   > 80 6F 1A 04 53 02 00 00 F0 19 1A 04 53 02 00 00 
{91} normal block at 0x00000253041A1E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002530419ED30, 16 bytes long.
 Data: <&#240;&#210;  S           > F0 D2 18 04 53 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002530418D2F0, 40 bytes long.
 Data: <0&#237;  S   p   S   > 30 ED 19 04 53 02 00 00 70 1E 1A 04 53 02 00 00 
{68} normal block at 0x000002530419E470, 16 bytes long.
 Data: < &#234;r&#175;&#247;           > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002530419E830, 16 bytes long.
 Data: <@&#233;r&#175;&#247;           > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002530419ED80, 16 bytes long.
 Data: <&#248;Wo&#175;&#247;           > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002530419EC40, 16 bytes long.
 Data: <&#216;Wo&#175;&#247;           > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002530419EC90, 16 bytes long.
 Data: <P o&#175;&#247;           > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002530419E290, 16 bytes long.
 Data: <0 o&#175;&#247;           > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002530419EB50, 16 bytes long.
 Data: <&#224; o&#175;&#247;           > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002530419DFC0, 16 bytes long.
 Data: <  o&#175;&#247;           > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002530419EB00, 16 bytes long.
 Data: <p o&#175;&#247;           > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002530419E6A0, 16 bytes long.
 Data: < &#192;m&#175;&#247;           > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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