Task 38607608

Name hif2a_A28_A15_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4490_2
Workunit 31560511
Created 14 Apr 2026, 12:08:46 UTC
Sent 14 Apr 2026, 12:09:02 UTC
Report deadline 19 Apr 2026, 12:09:02 UTC
Received 14 Apr 2026, 22:40:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623758
Run time 2 hours 56 min 57 sec
CPU time 2 hours 56 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,849.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 425.61 MB
Peak swap size 6.51 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:56:35 (14668): wrapper (7.9.26016): starting
13:56:35 (14668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A15_0.pdb
QB_A28_A15_0.xml
QB_A28_A15.inpcrd
QB_A28_A15_input.yaml
QB_A28_A15.pdb
QB_A28_A15.prmtop
QB_A28_A15_sys.xml
run.bat
run.sh
13:56:37 (14668): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:37 (14668): 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
16:51:58 (14668): C:/Windows/system32/cmd.exe exited; CPU time 10617.828125
16:51:58 (14668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 124356993 bytes.
Dumping objects ->
{3835232} normal block at 0x000002891C9973E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002891AD43C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000002891AD43BB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x000002891AD43A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x000002891AD43FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x000002891C9A6B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835146} normal block at 0x000002891C9BDF20, 102 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) : {3835143} normal block at 0x000002891AD3D240, 8 bytes long.
 Data: <    &#137;   > 00 00 13 1B 89 02 00 00 
{3834540} normal block at 0x000002891C9BDC60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002891AD3D0B0, 8 bytes long.
 Data: <&#240;&#214;&#210; &#137;   > F0 D6 D2 1A 89 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002891AD314E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002891AD31CF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002891AD445A0, 16 bytes long.
 Data: < W&#212; &#137;           > 98 57 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002891AD44550, 16 bytes long.
 Data: <pW&#212; &#137;           > 70 57 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002891AD41170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002891AD45400, 16 bytes long.
 Data: <HW&#212; &#137;           > 48 57 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002891AD452C0, 16 bytes long.
 Data: < W&#212; &#137;           > 20 57 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002891AD45360, 16 bytes long.
 Data: <&#248;V&#212; &#137;           > F8 56 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002891AD45270, 16 bytes long.
 Data: <&#208;V&#212; &#137;           > D0 56 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002891AD439F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002891AD44BE0, 16 bytes long.
 Data: <( &#211; &#137;           > 28 07 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002891AD41590, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002891AD44C80, 16 bytes long.
 Data: <  &#211; &#137;           > 00 07 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002891AD44A50, 16 bytes long.
 Data: <&#216; &#211; &#137;           > D8 06 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002891AD446E0, 16 bytes long.
 Data: <&#176; &#211; &#137;           > B0 06 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002891AD445F0, 16 bytes long.
 Data: <  &#211; &#137;           > 88 06 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002891AD451D0, 16 bytes long.
 Data: <` &#211; &#137;           > 60 06 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002891AD444B0, 16 bytes long.
 Data: <8 &#211; &#137;           > 38 06 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002891AD40C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002891AD44B90, 16 bytes long.
 Data: <  &#211; &#137;           > 10 06 D3 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002891AD30610, 320 bytes long.
 Data: < K&#212; &#137;     &#212; &#137;   > 90 4B D4 1A 89 02 00 00 90 0C D4 1A 89 02 00 00 
{275} normal block at 0x000002891AD44820, 16 bytes long.
 Data: <&#176;V&#212; &#137;           > B0 56 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002891AD453B0, 16 bytes long.
 Data: < V&#212; &#137;           > 88 56 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002891AD40A50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002891AD45130, 16 bytes long.
 Data: <`V&#212; &#137;           > 60 56 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002891AD41530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002891AD44690, 16 bytes long.
 Data: <&#168;U&#212; &#137;           > A8 55 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002891AD45090, 16 bytes long.
 Data: < U&#212; &#137;           > 80 55 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002891AD44B40, 16 bytes long.
 Data: <XU&#212; &#137;           > 58 55 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002891AD45310, 16 bytes long.
 Data: <0U&#212; &#137;           > 30 55 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002891AD44CD0, 16 bytes long.
 Data: < U&#212; &#137;           > 08 55 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002891AD45220, 16 bytes long.
 Data: <&#224;T&#212; &#137;           > E0 54 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002891AD44AF0, 16 bytes long.
 Data: <&#208;:&#212; &#137;           > D0 3A D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002891AD43AD0, 40 bytes long.
 Data: <&#240;J&#212; &#137;    k&#154; &#137;   > F0 4A D4 1A 89 02 00 00 00 6B 9A 1C 89 02 00 00 
{261} normal block at 0x000002891AD44FF0, 16 bytes long.
 Data: <&#192;T&#212; &#137;           > C0 54 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002891AD45040, 16 bytes long.
 Data: < T&#212; &#137;           > 98 54 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002891AD40C30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002891AD44FA0, 16 bytes long.
 Data: <pT&#212; &#137;           > 70 54 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002891AD45470, 992 bytes long.
 Data: <&#160;O&#212; &#137;   0 &#212; &#137;   > A0 4F D4 1A 89 02 00 00 30 0C D4 1A 89 02 00 00 
{93} normal block at 0x000002891AD40D50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002891AD3DEC0, 16 bytes long.
 Data: <&#208; &#212; &#137;           > D0 06 D4 1A 89 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002891AD406D0, 40 bytes long.
 Data: <&#192;&#222;&#211; &#137;   P &#212; &#137;   > C0 DE D3 1A 89 02 00 00 50 0D D4 1A 89 02 00 00 
{70} normal block at 0x000002891AD3D380, 16 bytes long.
 Data: < &#234;&#198;j&#247;           > 80 EA C6 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002891AD3D1F0, 16 bytes long.
 Data: <@&#233;&#198;j&#247;           > 40 E9 C6 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002891AD3D920, 16 bytes long.
 Data: <&#248;W&#195;j&#247;           > F8 57 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002891AD3DAB0, 16 bytes long.
 Data: <&#216;W&#195;j&#247;           > D8 57 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002891AD3D7E0, 16 bytes long.
 Data: <P &#195;j&#247;           > 50 04 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002891AD3DC40, 16 bytes long.
 Data: <0 &#195;j&#247;           > 30 04 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002891AD3DB00, 16 bytes long.
 Data: <&#224; &#195;j&#247;           > E0 02 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002891AD3D9C0, 16 bytes long.
 Data: <  &#195;j&#247;           > 10 04 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002891AD3D010, 16 bytes long.
 Data: <p &#195;j&#247;           > 70 04 C3 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002891AD3D4C0, 16 bytes long.
 Data: < &#192;&#193;j&#247;           > 18 C0 C1 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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