Task 38617210

Name hif2a_2_A36_A24_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND0000_0
Workunit 31568917
Created 18 Apr 2026, 2:29:16 UTC
Sent 18 Apr 2026, 2:29:22 UTC
Report deadline 23 Apr 2026, 2:29:22 UTC
Received 18 Apr 2026, 4:55:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 2 hours 24 min 27 sec
CPU time 2 hours 22 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 448.96 MB
Peak swap size 6.50 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:31:01 (24288): wrapper (7.9.26016): starting
21:31:01 (24288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A24_0.pdb
QB_A36_A24_0.xml
QB_A36_A24.inpcrd
QB_A36_A24_input.yaml
QB_A36_A24.pdb
QB_A36_A24.prmtop
QB_A36_A24_sys.xml
run.bat
run.sh
21:31:02 (24288): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:31:02 (24288): 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
23:54:48 (24288): C:/Windows/system32/cmd.exe exited; CPU time 8532.843750
23:54:48 (24288): 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: 166909383 bytes.
Dumping objects ->
{3835570} normal block at 0x000001A74EC912C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001A74EC90CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001A74EC90D80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001A74EC91100, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001A74EC91560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001A74ED98B90, 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) : {3835482} normal block at 0x000001A74D04B930, 8 bytes long.
 Data: <  kM&#167;   > 00 00 6B 4D A7 01 00 00 
{3833973} normal block at 0x000001A74D04B5C0, 8 bytes long.
 Data: < Y&#226;N&#167;   > 00 59 E2 4E A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A74D041C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001A74D042950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001A74D056DA0, 16 bytes long.
 Data: <&#168;~ M&#167;           > A8 7E 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A74D056CB0, 16 bytes long.
 Data: < ~ M&#167;           > 80 7E 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A74D051190, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001A74D0571B0, 16 bytes long.
 Data: <X~ M&#167;           > 58 7E 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A74D056E90, 16 bytes long.
 Data: <0~ M&#167;           > 30 7E 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A74D057430, 16 bytes long.
 Data: < ~ M&#167;           > 08 7E 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A74D056C10, 16 bytes long.
 Data: <&#224;} M&#167;           > E0 7D 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A74D053330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001A74D056C60, 16 bytes long.
 Data: <h  M&#167;           > 68 0A 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A74D051670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001A74D056E40, 16 bytes long.
 Data: <@  M&#167;           > 40 0A 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A74D056BC0, 16 bytes long.
 Data: <   M&#167;           > 18 0A 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A74D057110, 16 bytes long.
 Data: <&#240;	 M&#167;           > F0 09 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A74D057390, 16 bytes long.
 Data: <&#200;	 M&#167;           > C8 09 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A74D057A20, 16 bytes long.
 Data: <&#160;	 M&#167;           > A0 09 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A74D056D50, 16 bytes long.
 Data: <x	 M&#167;           > 78 09 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A74D0510D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001A74D056F30, 16 bytes long.
 Data: <P	 M&#167;           > 50 09 04 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A74D040950, 320 bytes long.
 Data: <0o M&#167;   &#208;  M&#167;   > 30 6F 05 4D A7 01 00 00 D0 10 05 4D A7 01 00 00 
{282} normal block at 0x000001A74D0579D0, 16 bytes long.
 Data: <&#192;} M&#167;           > C0 7D 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A74D057B10, 16 bytes long.
 Data: < } M&#167;           > 98 7D 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A74D050B30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001A74D0574D0, 16 bytes long.
 Data: <p} M&#167;           > 70 7D 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A74D051610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001A74D057980, 16 bytes long.
 Data: <&#184;| M&#167;           > B8 7C 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A74D057750, 16 bytes long.
 Data: < | M&#167;           > 90 7C 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A74D057700, 16 bytes long.
 Data: <h| M&#167;           > 68 7C 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A74D057070, 16 bytes long.
 Data: <@| M&#167;           > 40 7C 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A74D0578E0, 16 bytes long.
 Data: < | M&#167;           > 18 7C 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A74D057890, 16 bytes long.
 Data: <&#240;{ M&#167;           > F0 7B 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A74D0576B0, 16 bytes long.
 Data: <P2 M&#167;           > 50 32 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A74D053250, 40 bytes long.
 Data: <&#176;v M&#167;    &#139;&#217;N&#167;   > B0 76 05 4D A7 01 00 00 90 8B D9 4E A7 01 00 00 
{268} normal block at 0x000001A74D056D00, 16 bytes long.
 Data: <&#208;{ M&#167;           > D0 7B 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A74D057AC0, 16 bytes long.
 Data: <&#168;{ M&#167;           > A8 7B 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A74D051850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001A74D057250, 16 bytes long.
 Data: < { M&#167;           > 80 7B 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A74D057B80, 992 bytes long.
 Data: <Pr M&#167;   P  M&#167;   > 50 72 05 4D A7 01 00 00 50 18 05 4D A7 01 00 00 
{100} normal block at 0x000001A74D050B90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001A74D04BB10, 16 bytes long.
 Data: < 0 M&#167;           > 90 30 05 4D A7 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001A74D053090, 40 bytes long.
 Data: < &#187; M&#167;      M&#167;   > 10 BB 04 4D A7 01 00 00 90 0B 05 4D A7 01 00 00 
{77} normal block at 0x000001A74D04B8E0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001A74D04C330, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001A74D04BE30, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A74D04B9D0, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A74D04B4D0, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A74D04C1F0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A74D04B750, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A74D04BC50, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A74D04B7F0, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A74D04C010, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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