Task 38622242

Name hif2a_2_A18_A08_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND3659_0
Workunit 31573037
Created 20 Apr 2026, 15:35:28 UTC
Sent 20 Apr 2026, 15:35:33 UTC
Report deadline 25 Apr 2026, 15:35:33 UTC
Received 21 Apr 2026, 1:05:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 40 min 42 sec
CPU time 1 hours 26 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.80 MB
Peak swap size 9.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:24:40 (50264): wrapper (7.9.26016): starting
19:24:40 (50264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
19:24:42 (50264): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:24:42 (50264): 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
21:04:46 (50264): C:/Windows/system32/cmd.exe exited; CPU time 5204.359375
21:04:46 (50264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 128138463 bytes.
Dumping objects ->
{3835547} normal block at 0x000001F74DC358C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001F74DC35850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001F74DC35770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001F74DC35690, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001F74DC357E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001F74FA19C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001F74FA2F910, 102 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) : {3835458} normal block at 0x000001F74DC2E310, 8 bytes long.
 Data: <   N&#247;   > 00 00 0E 4E F7 01 00 00 
{3834685} normal block at 0x000001F74FA2EF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001F74DC2E590, 8 bytes long.
 Data: <&#224;H&#167;O&#247;   > E0 48 A7 4F F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F74DC21430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F74DC22610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001F74DC36C70, 16 bytes long.
 Data: <&#200;s&#195;M&#247;           > C8 73 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F74DC367C0, 16 bytes long.
 Data: <&#160;s&#195;M&#247;           > A0 73 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F74DC300B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001F74DC36630, 16 bytes long.
 Data: <xs&#195;M&#247;           > 78 73 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F74DC36D10, 16 bytes long.
 Data: <Ps&#195;M&#247;           > 50 73 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F74DC36590, 16 bytes long.
 Data: <(s&#195;M&#247;           > 28 73 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F74DC36EF0, 16 bytes long.
 Data: < s&#195;M&#247;           > 00 73 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F74DC35930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001F74DC36540, 16 bytes long.
 Data: <x &#194;M&#247;           > 78 02 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F74DC30A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001F74DC36770, 16 bytes long.
 Data: <P &#194;M&#247;           > 50 02 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F74DC364F0, 16 bytes long.
 Data: <( &#194;M&#247;           > 28 02 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F74DC364A0, 16 bytes long.
 Data: <  &#194;M&#247;           > 00 02 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F74DC36EA0, 16 bytes long.
 Data: <&#216; &#194;M&#247;           > D8 01 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F74DC36400, 16 bytes long.
 Data: <&#176; &#194;M&#247;           > B0 01 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F74DC365E0, 16 bytes long.
 Data: <  &#194;M&#247;           > 88 01 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F74DC30590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001F74DC363B0, 16 bytes long.
 Data: <` &#194;M&#247;           > 60 01 C2 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F74DC20160, 320 bytes long.
 Data: <&#176;c&#195;M&#247;     &#195;M&#247;   > B0 63 C3 4D F7 01 00 00 90 05 C3 4D F7 01 00 00 
{277} normal block at 0x000001F74DC36450, 16 bytes long.
 Data: <&#224;r&#195;M&#247;           > E0 72 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F74DC36360, 16 bytes long.
 Data: <&#184;r&#195;M&#247;           > B8 72 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F74DC30530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001F74DC36310, 16 bytes long.
 Data: < r&#195;M&#247;           > 90 72 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F74DC30A10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001F74DC36220, 16 bytes long.
 Data: <&#216;q&#195;M&#247;           > D8 71 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F74DC36950, 16 bytes long.
 Data: <&#176;q&#195;M&#247;           > B0 71 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F74DC36720, 16 bytes long.
 Data: < q&#195;M&#247;           > 88 71 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F74DC36D60, 16 bytes long.
 Data: <`q&#195;M&#247;           > 60 71 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F74DC36680, 16 bytes long.
 Data: <8q&#195;M&#247;           > 38 71 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F74DC361D0, 16 bytes long.
 Data: < q&#195;M&#247;           > 10 71 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F74DC36C20, 16 bytes long.
 Data: < Z&#195;M&#247;           > 10 5A C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F74DC35A10, 40 bytes long.
 Data: < l&#195;M&#247;    &#156;&#161;O&#247;   > 20 6C C3 4D F7 01 00 00 80 9C A1 4F F7 01 00 00 
{263} normal block at 0x000001F74DC362C0, 16 bytes long.
 Data: <&#240;p&#195;M&#247;           > F0 70 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F74DC36B30, 16 bytes long.
 Data: <&#200;p&#195;M&#247;           > C8 70 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F74DC30830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001F74DC36B80, 16 bytes long.
 Data: <&#160;p&#195;M&#247;           > A0 70 C3 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F74DC370A0, 992 bytes long.
 Data: < k&#195;M&#247;   0 &#195;M&#247;   > 80 6B C3 4D F7 01 00 00 30 08 C3 4D F7 01 00 00 
{95} normal block at 0x000001F74DC2FFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001F74DC2DA00, 16 bytes long.
 Data: <0&#202;&#193;M&#247;           > 30 CA C1 4D F7 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F74DC1CA30, 40 bytes long.
 Data: < &#218;&#194;M&#247;   &#240;&#255;&#194;M&#247;   > 00 DA C2 4D F7 01 00 00 F0 FF C2 4D F7 01 00 00 
{72} normal block at 0x000001F74DC2DD20, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F74DC2DF50, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F74DC2E4A0, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F74DC2E2C0, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F74DC2E7C0, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F74DC2DE60, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F74DC2DE10, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F74DC2E130, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F74DC2E0E0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F74DC2DDC0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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