Task 38620632

Name hif2a_2_A28_A11_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-3-6-RND5523_0
Workunit 31571767
Created 19 Apr 2026, 10:36:42 UTC
Sent 19 Apr 2026, 10:36:52 UTC
Report deadline 24 Apr 2026, 10:36:52 UTC
Received 19 Apr 2026, 13:30:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649655
Run time 2 hours 52 min 20 sec
CPU time 2 hours 35 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.89 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:37:55 (11928): wrapper (7.9.26016): starting
05:37:55 (11928): 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
05:37:56 (11928): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:37:56 (11928): 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\25\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\25\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
08:29:43 (11928): C:/Windows/system32/cmd.exe exited; CPU time 9343.562500
08:29:43 (11928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 157041559 bytes.
Dumping objects ->
{3835506} normal block at 0x000001C07ABC6670, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001C07ABC6600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000001C07ABC6590, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835473} normal block at 0x000001C07ABC6440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x000001C07ABC6280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835431} normal block at 0x000001C07C9434B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835418} normal block at 0x000001C07ABBD6A0, 8 bytes long.
 Data: <  &#182;z&#192;   > 00 00 B6 7A C0 01 00 00 
{3833951} normal block at 0x000001C07ABBD1F0, 8 bytes long.
 Data: <@&#213;&#186;z&#192;   > 40 D5 BA 7A C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001C07ABB0F70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C07ABB1F30, 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 0x000001C07ABC4D70, 16 bytes long.
 Data: < _&#188;z&#192;           > 08 5F BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C07ABC5540, 16 bytes long.
 Data: <&#224;^&#188;z&#192;           > E0 5E BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C07ABC1320, 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 0x000001C07ABC4FF0, 16 bytes long.
 Data: <&#184;^&#188;z&#192;           > B8 5E BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C07ABC4A00, 16 bytes long.
 Data: < ^&#188;z&#192;           > 90 5E BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C07ABC53B0, 16 bytes long.
 Data: <h^&#188;z&#192;           > 68 5E BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C07ABC5720, 16 bytes long.
 Data: <@^&#188;z&#192;           > 40 5E BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C07ABC6210, 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 0x000001C07ABC4FA0, 16 bytes long.
 Data: < &#240;&#186;z&#192;           > 98 F0 BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C07ABC0C60, 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 0x000001C07ABC5450, 16 bytes long.
 Data: <p&#240;&#186;z&#192;           > 70 F0 BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C07ABC4CD0, 16 bytes long.
 Data: <H&#240;&#186;z&#192;           > 48 F0 BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C07ABC56D0, 16 bytes long.
 Data: < &#240;&#186;z&#192;           > 20 F0 BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C07ABC4BE0, 16 bytes long.
 Data: <&#248;&#239;&#186;z&#192;           > F8 EF BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C07ABC4F50, 16 bytes long.
 Data: <&#208;&#239;&#186;z&#192;           > D0 EF BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C07ABC5310, 16 bytes long.
 Data: <&#168;&#239;&#186;z&#192;           > A8 EF BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C07ABC0B40, 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 0x000001C07ABC4F00, 16 bytes long.
 Data: < &#239;&#186;z&#192;           > 80 EF BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C07ABAEF80, 320 bytes long.
 Data: < O&#188;z&#192;   @ &#188;z&#192;   > 00 4F BC 7A C0 01 00 00 40 0B BC 7A C0 01 00 00 
{271} normal block at 0x000001C07ABC4E10, 16 bytes long.
 Data: < ^&#188;z&#192;           > 20 5E BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C07ABC4960, 16 bytes long.
 Data: <&#248;]&#188;z&#192;           > F8 5D BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C07ABC0840, 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 0x000001C07ABC4820, 16 bytes long.
 Data: <&#208;]&#188;z&#192;           > D0 5D BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C07ABC1380, 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 0x000001C07ABC54F0, 16 bytes long.
 Data: < ]&#188;z&#192;           > 18 5D BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C07ABC4EB0, 16 bytes long.
 Data: <&#240;\&#188;z&#192;           > F0 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C07ABC55E0, 16 bytes long.
 Data: <&#200;\&#188;z&#192;           > C8 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C07ABC5360, 16 bytes long.
 Data: <&#160;\&#188;z&#192;           > A0 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C07ABC4A50, 16 bytes long.
 Data: <x\&#188;z&#192;           > 78 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C07ABC4C80, 16 bytes long.
 Data: <P\&#188;z&#192;           > 50 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C07ABC5220, 16 bytes long.
 Data: < &#236;&#186;z&#192;           > 80 EC BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C07ABAEC80, 40 bytes long.
 Data: < R&#188;z&#192;   &#176;4&#148;|&#192;   > 20 52 BC 7A C0 01 00 00 B0 34 94 7C C0 01 00 00 
{257} normal block at 0x000001C07ABC4E60, 16 bytes long.
 Data: <0\&#188;z&#192;           > 30 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C07ABC51D0, 16 bytes long.
 Data: < \&#188;z&#192;           > 08 5C BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C07ABC05A0, 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 0x000001C07ABC4D20, 16 bytes long.
 Data: <&#224;[&#188;z&#192;           > E0 5B BC 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C07ABC5BE0, 992 bytes long.
 Data: < M&#188;z&#192;   &#160; &#188;z&#192;   > 20 4D BC 7A C0 01 00 00 A0 05 BC 7A C0 01 00 00 
{89} normal block at 0x000001C07ABC0A20, 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 0x000001C07ABBD970, 16 bytes long.
 Data: <@&#196;&#186;z&#192;           > 40 C4 BA 7A C0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C07ABAC440, 40 bytes long.
 Data: <p&#217;&#187;z&#192;     &#188;z&#192;   > 70 D9 BB 7A C0 01 00 00 20 0A BC 7A C0 01 00 00 
{66} normal block at 0x000001C07ABBDBA0, 16 bytes long.
 Data: < &#234;} &#246;           > 80 EA 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C07ABBDDD0, 16 bytes long.
 Data: <@&#233;} &#246;           > 40 E9 7D 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C07ABBD420, 16 bytes long.
 Data: <&#248;Wz &#246;           > F8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C07ABBD060, 16 bytes long.
 Data: <&#216;Wz &#246;           > D8 57 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C07ABBD920, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C07ABBD150, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C07ABBD290, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C07ABBD010, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C07ABBDA60, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C07ABBCE80, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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