Task 38606757

Name hif2a_A18_A22_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND5714_1
Workunit 31560370
Created 14 Apr 2026, 8:15:19 UTC
Sent 14 Apr 2026, 8:21:13 UTC
Report deadline 19 Apr 2026, 8:21:13 UTC
Received 14 Apr 2026, 11:45:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617833
Run time 2 hours 51 min
CPU time 2 hours 48 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,710.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 464.78 MB
Peak swap size 6.51 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:54:52 (14956): wrapper (7.9.26016): starting
10:54:52 (14956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
10:54:53 (14956): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:54:53 (14956): 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 'F:\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 'F:\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
13:45:02 (14956): C:/Windows/system32/cmd.exe exited; CPU time 10093.546875
13:45:02 (14956): 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: 219226775 bytes.
Dumping objects ->
{3835275} normal block at 0x0000012A46925B50, 48 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x0000012A46926790, 48 bytes long.
 Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x0000012A46925AE0, 48 bytes long.
 Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x0000012A46926720, 48 bytes long.
 Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000012A469266B0, 48 bytes long.
 Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x0000012A48623650, 64 bytes long.
 Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835187} normal block at 0x0000012A4691F550, 8 bytes long.
 Data: <  &#140;F*   > 00 00 8C 46 2A 01 00 00 
{3833961} normal block at 0x0000012A4691F280, 8 bytes long.
 Data: <&#176;CbH*   > B0 43 62 48 2A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000012A46922970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012A46908820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000012A46927220, 16 bytes long.
 Data: <&#216;M&#146;F*           > D8 4D 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012A469271D0, 16 bytes long.
 Data: <&#176;M&#146;F*           > B0 4D 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012A46923BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000012A46927BD0, 16 bytes long.
 Data: < M&#146;F*           > 88 4D 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012A469276D0, 16 bytes long.
 Data: <`M&#146;F*           > 60 4D 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012A46927810, 16 bytes long.
 Data: <8M&#146;F*           > 38 4D 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012A46927AE0, 16 bytes long.
 Data: < M&#146;F*           > 10 4D 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012A46925D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000012A46926EB0, 16 bytes long.
 Data: < 9&#146;F*           > 88 39 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012A46924810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000012A46927680, 16 bytes long.
 Data: <`9&#146;F*           > 60 39 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012A469274A0, 16 bytes long.
 Data: <89&#146;F*           > 38 39 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012A46927C70, 16 bytes long.
 Data: < 9&#146;F*           > 10 39 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012A46927770, 16 bytes long.
 Data: <&#232;8&#146;F*           > E8 38 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012A46926FA0, 16 bytes long.
 Data: <&#192;8&#146;F*           > C0 38 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012A46927180, 16 bytes long.
 Data: < 8&#146;F*           > 98 38 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012A46924870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000012A469274F0, 16 bytes long.
 Data: <p8&#146;F*           > 70 38 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012A46923870, 320 bytes long.
 Data: <&#240;t&#146;F*   pH&#146;F*   > F0 74 92 46 2A 01 00 00 70 48 92 46 2A 01 00 00 
{276} normal block at 0x0000012A469270E0, 16 bytes long.
 Data: <&#240;L&#146;F*           > F0 4C 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012A46926F00, 16 bytes long.
 Data: <&#200;L&#146;F*           > C8 4C 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012A46923AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000012A46927950, 16 bytes long.
 Data: <&#160;L&#146;F*           > A0 4C 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012A46923F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000012A46927720, 16 bytes long.
 Data: <&#232;K&#146;F*           > E8 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012A46927130, 16 bytes long.
 Data: <&#192;K&#146;F*           > C0 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012A4691F0F0, 16 bytes long.
 Data: < K&#146;F*           > 98 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012A4691EF60, 16 bytes long.
 Data: <pK&#146;F*           > 70 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012A4691F730, 16 bytes long.
 Data: <HK&#146;F*           > 48 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012A4691F5A0, 16 bytes long.
 Data: < K&#146;F*           > 20 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012A4691F370, 16 bytes long.
 Data: <@f&#146;F*           > 40 66 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012A46926640, 40 bytes long.
 Data: <p&#243;&#145;F*   P6bH*   > 70 F3 91 46 2A 01 00 00 50 36 62 48 2A 01 00 00 
{262} normal block at 0x0000012A4691F320, 16 bytes long.
 Data: < K&#146;F*           > 00 4B 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012A4691F410, 16 bytes long.
 Data: <&#216;J&#146;F*           > D8 4A 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012A469249F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000012A4691EF10, 16 bytes long.
 Data: <&#176;J&#146;F*           > B0 4A 92 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012A46924AB0, 992 bytes long.
 Data: < &#239;&#145;F*   &#240;I&#146;F*   > 10 EF 91 46 2A 01 00 00 F0 49 92 46 2A 01 00 00 
{94} normal block at 0x0000012A469026F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000012A4691F7D0, 16 bytes long.
 Data: <&#240; &#145;F*           > F0 1A 91 46 2A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000012A46911AF0, 40 bytes long.
 Data: <&#208;&#247;&#145;F*   &#240;& F*   > D0 F7 91 46 2A 01 00 00 F0 26 90 46 2A 01 00 00 
{71} normal block at 0x0000012A4691F910, 16 bytes long.
 Data: < &#234; &#202;&#246;           > 80 EA 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012A4691F5F0, 16 bytes long.
 Data: <@&#233; &#202;&#246;           > 40 E9 1E CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012A4691F820, 16 bytes long.
 Data: <&#248;W &#202;&#246;           > F8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012A4691ED80, 16 bytes long.
 Data: <&#216;W &#202;&#246;           > D8 57 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012A4691EC90, 16 bytes long.
 Data: <P  &#202;&#246;           > 50 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012A4691F8C0, 16 bytes long.
 Data: <0  &#202;&#246;           > 30 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012A4691F640, 16 bytes long.
 Data: <&#224;  &#202;&#246;           > E0 02 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012A4691EE20, 16 bytes long.
 Data: <   &#202;&#246;           > 10 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012A4691EC40, 16 bytes long.
 Data: <p  &#202;&#246;           > 70 04 1B CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012A4691F780, 16 bytes long.
 Data: < &#192; &#202;&#246;           > 18 C0 19 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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