Task 38620678

Name hif2a_A32_A13_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3459_1
Workunit 31560968
Created 19 Apr 2026, 11:02:35 UTC
Sent 19 Apr 2026, 11:02:36 UTC
Report deadline 24 Apr 2026, 11:02:36 UTC
Received 20 Apr 2026, 10:55:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643562
Run time 4 hours 29 min 27 sec
CPU time 4 hours 23 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 427.48 MB
Peak swap size 6.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:15:01 (1940): wrapper (7.9.26016): starting
13:15:01 (1940): 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
13:15:02 (1940): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:15:02 (1940): 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
17:43:33 (1940): C:/Windows/system32/cmd.exe exited; CPU time 15805.187500
17:43:33 (1940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 219038823 bytes.
Dumping objects ->
{3835262} normal block at 0x00000284F2C6A6A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x00000284F2C6A9B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000284F2C6A4E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835229} normal block at 0x00000284F2C6B2E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000284F2C44EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835187} normal block at 0x00000284F4A49A00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x00000284F2CAA060, 140 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) : {3835173} normal block at 0x00000284F2C3DFF0, 8 bytes long.
 Data: <   &#243;&#132;   > 00 00 13 F3 84 02 00 00 
{3834566} normal block at 0x00000284F2CAA3A0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000284F2C3DD70, 8 bytes long.
 Data: <&#224;&#216;&#194;&#242;&#132;   > E0 D8 C2 F2 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000284F2C315A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000284F2C32010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000284F2C457A0, 16 bytes long.
 Data: <Hi&#196;&#242;&#132;           > 48 69 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000284F2C45CF0, 16 bytes long.
 Data: < i&#196;&#242;&#132;           > 20 69 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000284F2C40400, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000284F2C45E80, 16 bytes long.
 Data: <&#248;h&#196;&#242;&#132;           > F8 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000284F2C45700, 16 bytes long.
 Data: <&#208;h&#196;&#242;&#132;           > D0 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000284F2C46380, 16 bytes long.
 Data: <&#168;h&#196;&#242;&#132;           > A8 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000284F2C45840, 16 bytes long.
 Data: < h&#196;&#242;&#132;           > 80 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000284F2C44D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000284F2C456B0, 16 bytes long.
 Data: <(	&#195;&#242;&#132;           > 28 09 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000284F2C40220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000284F2C46150, 16 bytes long.
 Data: < 	&#195;&#242;&#132;           > 00 09 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000284F2C46100, 16 bytes long.
 Data: <&#216; &#195;&#242;&#132;           > D8 08 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000284F2C46470, 16 bytes long.
 Data: <&#176; &#195;&#242;&#132;           > B0 08 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000284F2C45CA0, 16 bytes long.
 Data: <  &#195;&#242;&#132;           > 88 08 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000284F2C45A70, 16 bytes long.
 Data: <` &#195;&#242;&#132;           > 60 08 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000284F2C45B10, 16 bytes long.
 Data: <8 &#195;&#242;&#132;           > 38 08 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000284F2C3FEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000284F2C460B0, 16 bytes long.
 Data: <  &#195;&#242;&#132;           > 10 08 C3 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000284F2C30810, 320 bytes long.
 Data: <&#176;`&#196;&#242;&#132;   &#192;&#254;&#195;&#242;&#132;   > B0 60 C4 F2 84 02 00 00 C0 FE C3 F2 84 02 00 00 
{280} normal block at 0x00000284F2C46330, 16 bytes long.
 Data: <`h&#196;&#242;&#132;           > 60 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000284F2C46290, 16 bytes long.
 Data: <8h&#196;&#242;&#132;           > 38 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000284F2C3F7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000284F2C45980, 16 bytes long.
 Data: < h&#196;&#242;&#132;           > 10 68 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000284F2C40460, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000284F2C45930, 16 bytes long.
 Data: <Xg&#196;&#242;&#132;           > 58 67 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000284F2C462E0, 16 bytes long.
 Data: <0g&#196;&#242;&#132;           > 30 67 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000284F2C46420, 16 bytes long.
 Data: < g&#196;&#242;&#132;           > 08 67 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000284F2C45750, 16 bytes long.
 Data: <&#224;f&#196;&#242;&#132;           > E0 66 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000284F2C459D0, 16 bytes long.
 Data: <&#184;f&#196;&#242;&#132;           > B8 66 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000284F2C464C0, 16 bytes long.
 Data: < f&#196;&#242;&#132;           > 90 66 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000284F2C46060, 16 bytes long.
 Data: <&#192;J&#196;&#242;&#132;           > C0 4A C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000284F2C44AC0, 40 bytes long.
 Data: <``&#196;&#242;&#132;    &#154;&#164;&#244;&#132;   > 60 60 C4 F2 84 02 00 00 00 9A A4 F4 84 02 00 00 
{266} normal block at 0x00000284F2C45D40, 16 bytes long.
 Data: <pf&#196;&#242;&#132;           > 70 66 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000284F2C46240, 16 bytes long.
 Data: <Hf&#196;&#242;&#132;           > 48 66 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000284F2C3FCE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000284F2C458E0, 16 bytes long.
 Data: < f&#196;&#242;&#132;           > 20 66 C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000284F2C46620, 992 bytes long.
 Data: <&#224;X&#196;&#242;&#132;   &#224;&#252;&#195;&#242;&#132;   > E0 58 C4 F2 84 02 00 00 E0 FC C3 F2 84 02 00 00 
{98} normal block at 0x00000284F2C3F9E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000284F2C3DA50, 16 bytes long.
 Data: <&#240;L&#196;&#242;&#132;           > F0 4C C4 F2 84 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000284F2C44CF0, 40 bytes long.
 Data: <P&#218;&#195;&#242;&#132;   &#224;&#249;&#195;&#242;&#132;   > 50 DA C3 F2 84 02 00 00 E0 F9 C3 F2 84 02 00 00 
{75} normal block at 0x00000284F2C3D870, 16 bytes long.
 Data: < &#234;&#177;`&#247;           > 80 EA B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000284F2C3D690, 16 bytes long.
 Data: <@&#233;&#177;`&#247;           > 40 E9 B1 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000284F2C3DF50, 16 bytes long.
 Data: <&#248;W&#174;`&#247;           > F8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000284F2C3E040, 16 bytes long.
 Data: <&#216;W&#174;`&#247;           > D8 57 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000284F2C3DAF0, 16 bytes long.
 Data: <P &#174;`&#247;           > 50 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000284F2C3DF00, 16 bytes long.
 Data: <0 &#174;`&#247;           > 30 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000284F2C3D730, 16 bytes long.
 Data: <&#224; &#174;`&#247;           > E0 02 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000284F2C3D550, 16 bytes long.
 Data: <  &#174;`&#247;           > 10 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000284F2C3D3C0, 16 bytes long.
 Data: <p &#174;`&#247;           > 70 04 AE 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000284F2C3D4B0, 16 bytes long.
 Data: < &#192;&#172;`&#247;           > 18 C0 AC 60 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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