Task 38618421

Name HIF2A_2_A02_A24_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND0347_0
Workunit 31569919
Created 18 Apr 2026, 12:39:29 UTC
Sent 18 Apr 2026, 12:39:45 UTC
Report deadline 23 Apr 2026, 12:39:45 UTC
Received 20 Apr 2026, 11:48:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 5 hours 38 min 38 sec
CPU time 5 hours 28 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 517.20 MB
Peak swap size 12.46 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:49:04 (59016): wrapper (7.9.26016): starting
03:49:04 (59016): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A24_0.pdb
QB_A02_A24_0.xml
QB_A02_A24.inpcrd
QB_A02_A24_input.yaml
QB_A02_A24.pdb
QB_A02_A24.prmtop
QB_A02_A24_sys.xml
run.bat
run.sh
03:49:05 (59016): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:49:05 (59016): 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
09:26:59 (59016): C:/Windows/system32/cmd.exe exited; CPU time 19696.828125
09:26:59 (59016): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 300020301 bytes.
Dumping objects ->
{3835580} normal block at 0x000001B95A4D3FE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001B95A4D4C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001B958335CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000001B958335BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001B958335B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000001B95A4778B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000001B95A48EA20, 104 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) : {3835491} normal block at 0x000001B95832E410, 8 bytes long.
 Data: <  |X&#185;   > 00 00 7C 58 B9 01 00 00 
{3834777} normal block at 0x000001B95A48E810, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000001B95832E870, 8 bytes long.
 Data: < &#221;1X&#185;   > 90 DD 31 58 B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001B958321BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B9583225A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001B958336E20, 16 bytes long.
 Data: <&#200;u3X&#185;           > C8 75 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B958336830, 16 bytes long.
 Data: < u3X&#185;           > A0 75 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B958330720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001B958336470, 16 bytes long.
 Data: <xu3X&#185;           > 78 75 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B958336BF0, 16 bytes long.
 Data: <Pu3X&#185;           > 50 75 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B9583363D0, 16 bytes long.
 Data: <(u3X&#185;           > 28 75 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B958336380, 16 bytes long.
 Data: < u3X&#185;           > 00 75 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B958335900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001B958336F10, 16 bytes long.
 Data: <  1X&#185;           > 88 F7 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B9583308A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001B958336A10, 16 bytes long.
 Data: <` 1X&#185;           > 60 F7 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B958336330, 16 bytes long.
 Data: <8 1X&#185;           > 38 F7 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9583362E0, 16 bytes long.
 Data: <  1X&#185;           > 10 F7 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B958337230, 16 bytes long.
 Data: <  1X&#185;           > E8 F6 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9583369C0, 16 bytes long.
 Data: <&#192; 1X&#185;           > C0 F6 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B958336920, 16 bytes long.
 Data: <  1X&#185;           > 98 F6 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B95832FD60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001B9583368D0, 16 bytes long.
 Data: <p 1X&#185;           > 70 F6 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B95831F670, 320 bytes long.
 Data: <&#208;h3X&#185;   ` 2X&#185;   > D0 68 33 58 B9 01 00 00 60 FD 32 58 B9 01 00 00 
{283} normal block at 0x000001B958337190, 16 bytes long.
 Data: < t3X&#185;           > E0 74 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B958336D80, 16 bytes long.
 Data: <&#184;t3X&#185;           > B8 74 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B958330960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001B958337140, 16 bytes long.
 Data: < t3X&#185;           > 90 74 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B95832FD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001B958336970, 16 bytes long.
 Data: <&#216;s3X&#185;           > D8 73 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B958336CE0, 16 bytes long.
 Data: <&#176;s3X&#185;           > B0 73 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B958336C90, 16 bytes long.
 Data: < s3X&#185;           > 88 73 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B958336DD0, 16 bytes long.
 Data: <`s3X&#185;           > 60 73 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B9583366A0, 16 bytes long.
 Data: <8s3X&#185;           > 38 73 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B958336BA0, 16 bytes long.
 Data: < s3X&#185;           > 10 73 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9583367E0, 16 bytes long.
 Data: <&#208;]3X&#185;           > D0 5D 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B958335DD0, 40 bytes long.
 Data: < g3X&#185;   &#176;xGZ&#185;   > E0 67 33 58 B9 01 00 00 B0 78 47 5A B9 01 00 00 
{269} normal block at 0x000001B9583364C0, 16 bytes long.
 Data: < r3X&#185;           > F0 72 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B958336790, 16 bytes long.
 Data: <&#200;r3X&#185;           > C8 72 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9583306C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001B958336A60, 16 bytes long.
 Data: < r3X&#185;           > A0 72 33 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9583372A0, 992 bytes long.
 Data: <`j3X&#185;   &#192; 3X&#185;   > 60 6A 33 58 B9 01 00 00 C0 06 33 58 B9 01 00 00 
{101} normal block at 0x000001B958330180, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001B95832E370, 16 bytes long.
 Data: <p 1X&#185;           > 70 F3 31 58 B9 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001B95831F370, 40 bytes long.
 Data: <p 2X&#185;     3X&#185;   > 70 E3 32 58 B9 01 00 00 80 01 33 58 B9 01 00 00 
{76} normal block at 0x000001B95832DD80, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B95832DF10, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B95832E780, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B95832E640, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B95832E5A0, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B95832DB50, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B95832E190, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B95832E6E0, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B95832DB00, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B95832E960, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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