Task 38606641

Name hif2a_A03_A28_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND9210_1
Workunit 31560247
Created 14 Apr 2026, 8:12:19 UTC
Sent 14 Apr 2026, 8:13:09 UTC
Report deadline 19 Apr 2026, 8:13:09 UTC
Received 14 Apr 2026, 19:32:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638248
Run time 2 hours 48 min 52 sec
CPU time 2 hours 21 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,335.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.82 MB
Peak swap size 4.98 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:41:25 (22796): wrapper (7.9.26016): starting
06:41:25 (22796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A28_0.pdb
QB_A03_A28_0.xml
QB_A03_A28.inpcrd
QB_A03_A28_input.yaml
QB_A03_A28.pdb
QB_A03_A28.prmtop
QB_A03_A28_sys.xml
run.bat
run.sh
06:41:26 (22796): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:41:26 (22796): 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
09:29:41 (22796): C:/Windows/system32/cmd.exe exited; CPU time 8496.937500
09:29:41 (22796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 137246937 bytes.
Dumping objects ->
{3835598} normal block at 0x000001CD3D3AEAC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835587} normal block at 0x000001CD3D3AF4D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x000001CD3D3AE7B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835565} normal block at 0x000001CD3D3AEF90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x000001CD3D3AEF20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835523} normal block at 0x000001CD3D482F60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001CD3D331550, 120 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) : {3835509} normal block at 0x000001CD3B75DEE0, 8 bytes long.
 Data: <  q;&#205;   > 00 00 71 3B CD 01 00 00 
{3834714} normal block at 0x000001CD3D3307D0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001CD3B75D6C0, 8 bytes long.
 Data: <&#208;&#214;t;&#205;   > D0 D6 74 3B CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CD3B750C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CD3B752430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001CD3B764CC0, 16 bytes long.
 Data: <&#216;Wv;&#205;           > D8 57 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CD3B764FE0, 16 bytes long.
 Data: <&#176;Wv;&#205;           > B0 57 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CD3B7612D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001CD3B764C20, 16 bytes long.
 Data: < Wv;&#205;           > 88 57 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CD3B765030, 16 bytes long.
 Data: <`Wv;&#205;           > 60 57 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CD3B764AE0, 16 bytes long.
 Data: <8Wv;&#205;           > 38 57 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CD3B764EF0, 16 bytes long.
 Data: < Wv;&#205;           > 10 57 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CD3B7628A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001CD3B764540, 16 bytes long.
 Data: <  u;&#205;           > 18 07 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CD3B760910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001CD3B765210, 16 bytes long.
 Data: <&#240; u;&#205;           > F0 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CD3B764E00, 16 bytes long.
 Data: <&#200; u;&#205;           > C8 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CD3B765350, 16 bytes long.
 Data: <&#160; u;&#205;           > A0 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CD3B764F90, 16 bytes long.
 Data: <x u;&#205;           > 78 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CD3B765300, 16 bytes long.
 Data: <P u;&#205;           > 50 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CD3B764950, 16 bytes long.
 Data: <( u;&#205;           > 28 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CD3B760AF0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{274} normal block at 0x000001CD3B765120, 16 bytes long.
 Data: <  u;&#205;           > 00 06 75 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CD3B750600, 320 bytes long.
 Data: < Qv;&#205;   &#240; v;&#205;   > 20 51 76 3B CD 01 00 00 F0 0A 76 3B CD 01 00 00 
{272} normal block at 0x000001CD3B7644F0, 16 bytes long.
 Data: <&#240;Vv;&#205;           > F0 56 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CD3B764F40, 16 bytes long.
 Data: <&#200;Vv;&#205;           > C8 56 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CD3B760EB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001CD3B764B80, 16 bytes long.
 Data: <&#160;Vv;&#205;           > A0 56 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CD3B761090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001CD3B764590, 16 bytes long.
 Data: <&#232;Uv;&#205;           > E8 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD3B764DB0, 16 bytes long.
 Data: <&#192;Uv;&#205;           > C0 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CD3B7646D0, 16 bytes long.
 Data: < Uv;&#205;           > 98 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CD3B764EA0, 16 bytes long.
 Data: <pUv;&#205;           > 70 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD3B764B30, 16 bytes long.
 Data: <HUv;&#205;           > 48 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CD3B7649F0, 16 bytes long.
 Data: < Uv;&#205;           > 20 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CD3B764A40, 16 bytes long.
 Data: < -v;&#205;           > 00 2D 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CD3B762D00, 40 bytes long.
 Data: <@Jv;&#205;   `/H=&#205;   > 40 4A 76 3B CD 01 00 00 60 2F 48 3D CD 01 00 00 
{258} normal block at 0x000001CD3B764BD0, 16 bytes long.
 Data: < Uv;&#205;           > 00 55 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CD3B764D60, 16 bytes long.
 Data: <&#216;Tv;&#205;           > D8 54 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CD3B760CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001CD3B764C70, 16 bytes long.
 Data: <&#176;Tv;&#205;           > B0 54 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CD3B7654B0, 992 bytes long.
 Data: <pLv;&#205;   &#208; v;&#205;   > 70 4C 76 3B CD 01 00 00 D0 0C 76 3B CD 01 00 00 
{90} normal block at 0x000001CD3B761150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001CD3B75D260, 16 bytes long.
 Data: < ,v;&#205;           > 90 2C 76 3B CD 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CD3B762C90, 40 bytes long.
 Data: <`&#210;u;&#205;   P v;&#205;   > 60 D2 75 3B CD 01 00 00 50 11 76 3B CD 01 00 00 
{67} normal block at 0x000001CD3B75D5D0, 16 bytes long.
 Data: < &#234;q&#162;&#247;           > 80 EA 71 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CD3B75D210, 16 bytes long.
 Data: <@&#233;q&#162;&#247;           > 40 E9 71 A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CD3B75D120, 16 bytes long.
 Data: <&#248;Wn&#162;&#247;           > F8 57 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CD3B75D940, 16 bytes long.
 Data: <&#216;Wn&#162;&#247;           > D8 57 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CD3B75DB70, 16 bytes long.
 Data: <P n&#162;&#247;           > 50 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CD3B75D080, 16 bytes long.
 Data: <0 n&#162;&#247;           > 30 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CD3B75D580, 16 bytes long.
 Data: <&#224; n&#162;&#247;           > E0 02 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CD3B75D990, 16 bytes long.
 Data: <  n&#162;&#247;           > 10 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CD3B75DA30, 16 bytes long.
 Data: <p n&#162;&#247;           > 70 04 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CD3B75DE40, 16 bytes long.
 Data: < &#192;l&#162;&#247;           > 18 C0 6C A2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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