Task 38613081

Name hif2a_A32_A13_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND9740_0
Workunit 31565620
Created 16 Apr 2026, 15:42:54 UTC
Sent 16 Apr 2026, 15:43:03 UTC
Report deadline 21 Apr 2026, 15:43:03 UTC
Received 16 Apr 2026, 23:16:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 3 hours 1 min 56 sec
CPU time 3 hours 1 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 460.83 MB
Peak swap size 6.47 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:17:12 (13564): wrapper (7.9.26016): starting
22:17:12 (13564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
22:17:13 (13564): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:17:13 (13564): 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
01:16:30 (13564): C:/Windows/system32/cmd.exe exited; CPU time 10916.828125
01:16:30 (13564): 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: 144836117 bytes.
Dumping objects ->
{3835360} normal block at 0x0000019A463B53E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x0000019A463B5370, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x0000019A463B5290, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000019A463B50D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000019A463B5610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x0000019A47F58310, 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) : {3835272} normal block at 0x0000019A463AD4B0, 8 bytes long.
 Data: <  &#133;F&#154;   > 00 00 85 46 9A 01 00 00 
{3833957} normal block at 0x0000019A463ADB40, 8 bytes long.
 Data: <&#160;&#214;9F&#154;   > A0 D6 39 46 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019A463A15D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A463A1B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000019A463B6790, 16 bytes long.
 Data: <&#200;k;F&#154;           > C8 6B 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A463B6560, 16 bytes long.
 Data: <&#160;k;F&#154;           > A0 6B 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019A463B1160, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000019A463B6510, 16 bytes long.
 Data: <xk;F&#154;           > 78 6B 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A463B6740, 16 bytes long.
 Data: <Pk;F&#154;           > 50 6B 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019A463B6150, 16 bytes long.
 Data: <(k;F&#154;           > 28 6B 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019A463B5DE0, 16 bytes long.
 Data: < k;F&#154;           > 00 6B 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019A463B5300, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000019A463B6010, 16 bytes long.
 Data: <&#216; :F&#154;           > D8 06 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019A463B0B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000019A463B66F0, 16 bytes long.
 Data: <&#176; :F&#154;           > B0 06 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A463B5D90, 16 bytes long.
 Data: <  :F&#154;           > 88 06 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A463B6470, 16 bytes long.
 Data: <` :F&#154;           > 60 06 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A463B66A0, 16 bytes long.
 Data: <8 :F&#154;           > 38 06 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A463B5D40, 16 bytes long.
 Data: <  :F&#154;           > 10 06 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A463B5930, 16 bytes long.
 Data: <&#232; :F&#154;           > E8 05 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019A463B1400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000019A463B6420, 16 bytes long.
 Data: <&#192; :F&#154;           > C0 05 3A 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019A463A05C0, 320 bytes long.
 Data: < d;F&#154;     ;F&#154;   > 20 64 3B 46 9A 01 00 00 00 14 3B 46 9A 01 00 00 
{274} normal block at 0x0000019A463B63D0, 16 bytes long.
 Data: <&#224;j;F&#154;           > E0 6A 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A463B5F20, 16 bytes long.
 Data: <&#184;j;F&#154;           > B8 6A 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019A463B0EC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000019A463B5CF0, 16 bytes long.
 Data: < j;F&#154;           > 90 6A 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A463B0C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000019A463B5ED0, 16 bytes long.
 Data: <&#216;i;F&#154;           > D8 69 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A463B62E0, 16 bytes long.
 Data: <&#176;i;F&#154;           > B0 69 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A463B61F0, 16 bytes long.
 Data: < i;F&#154;           > 88 69 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A463B58E0, 16 bytes long.
 Data: <`i;F&#154;           > 60 69 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019A463B6330, 16 bytes long.
 Data: <8i;F&#154;           > 38 69 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A463B6240, 16 bytes long.
 Data: < i;F&#154;           > 10 69 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019A463B64C0, 16 bytes long.
 Data: <&#240;V;F&#154;           > F0 56 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019A463B56F0, 40 bytes long.
 Data: <&#192;d;F&#154;    &#131;&#245;G&#154;   > C0 64 3B 46 9A 01 00 00 10 83 F5 47 9A 01 00 00 
{260} normal block at 0x0000019A463B5CA0, 16 bytes long.
 Data: <&#240;h;F&#154;           > F0 68 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019A463B6830, 16 bytes long.
 Data: <&#200;h;F&#154;           > C8 68 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019A463B13A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000019A463B6380, 16 bytes long.
 Data: <&#160;h;F&#154;           > A0 68 3B 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019A463B68A0, 992 bytes long.
 Data: < c;F&#154;   &#160; ;F&#154;   > 80 63 3B 46 9A 01 00 00 A0 13 3B 46 9A 01 00 00 
{92} normal block at 0x0000019A463B0DA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000019A463AD460, 16 bytes long.
 Data: < &#198;9F&#154;           > 10 C6 39 46 9A 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000019A4639C610, 40 bytes long.
 Data: <`&#212;:F&#154;   &#160; ;F&#154;   > 60 D4 3A 46 9A 01 00 00 A0 0D 3B 46 9A 01 00 00 
{69} normal block at 0x0000019A463AD320, 16 bytes long.
 Data: < &#234;D &#246;           > 80 EA 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A463ADBE0, 16 bytes long.
 Data: <@&#233;D &#246;           > 40 E9 44 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A463ADD20, 16 bytes long.
 Data: <&#248;WA &#246;           > F8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A463ADE60, 16 bytes long.
 Data: <&#216;WA &#246;           > D8 57 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A463AD1E0, 16 bytes long.
 Data: <P A &#246;           > 50 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A463AD820, 16 bytes long.
 Data: <0 A &#246;           > 30 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A463AD0F0, 16 bytes long.
 Data: <&#224; A &#246;           > E0 02 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019A463ADF50, 16 bytes long.
 Data: <  A &#246;           > 10 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019A463AD190, 16 bytes long.
 Data: <p A &#246;           > 70 04 41 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019A463AD0A0, 16 bytes long.
 Data: < &#192;? &#246;           > 18 C0 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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