Task 38609970

Name hif2a_A02_A36_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND5364_0
Workunit 31562951
Created 15 Apr 2026, 5:07:08 UTC
Sent 15 Apr 2026, 5:07:22 UTC
Report deadline 20 Apr 2026, 5:07:22 UTC
Received 16 Apr 2026, 0:12:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 15 min 19 sec
CPU time 3 hours 15 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.41 MB
Peak swap size 12.68 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:38:23 (2584): wrapper (7.9.26016): starting
22:38:23 (2584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
22:38:24 (2584): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:38:24 (2584): 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:\Boinc\004\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:\Boinc\004\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
02:10:34 (2584): C:/Windows/system32/cmd.exe exited; CPU time 11719.890625
02:10:34 (2584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 432768129 bytes.
Dumping objects ->
{3835556} normal block at 0x0000023DC51B49C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x0000023DC6FD5C70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x0000023DC6FD62D0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x0000023DC6FD65D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x0000023DC6FD6270, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000023DC51B4870, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x0000023DC5219FA0, 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) : {3835467} normal block at 0x0000023DC51AD280, 8 bytes long.
 Data: <  d&#197;=   > 00 00 64 C5 3D 02 00 00 
{3834691} normal block at 0x0000023DC521A6F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000023DC51ADD70, 8 bytes long.
 Data: < &#215; &#197;=   > 10 D7 19 C5 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023DC51A09C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023DC51A19B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023DC51B54C0, 16 bytes long.
 Data: < f &#197;=           > 18 66 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023DC51B53D0, 16 bytes long.
 Data: <&#240;e &#197;=           > F0 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DC51B1220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023DC51B5DD0, 16 bytes long.
 Data: <&#200;e &#197;=           > C8 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DC51B61E0, 16 bytes long.
 Data: <&#160;e &#197;=           > A0 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DC51B5920, 16 bytes long.
 Data: <xe &#197;=           > 78 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023DC51B6190, 16 bytes long.
 Data: <Pe &#197;=           > 50 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DC51B4790, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023DC51B5600, 16 bytes long.
 Data: <H  &#197;=           > 48 07 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DC51B14C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023DC51B5EC0, 16 bytes long.
 Data: <   &#197;=           > 20 07 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023DC51B60A0, 16 bytes long.
 Data: <&#248;  &#197;=           > F8 06 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023DC51B5D80, 16 bytes long.
 Data: <&#208;  &#197;=           > D0 06 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023DC51B5380, 16 bytes long.
 Data: <&#168;  &#197;=           > A8 06 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DC51B5BA0, 16 bytes long.
 Data: <   &#197;=           > 80 06 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DC51B56F0, 16 bytes long.
 Data: <X  &#197;=           > 58 06 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DC51B0800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023DC51B60F0, 16 bytes long.
 Data: <0  &#197;=           > 30 06 1A C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DC51A0630, 320 bytes long.
 Data: <&#240;` &#197;=      &#197;=   > F0 60 1B C5 3D 02 00 00 00 08 1B C5 3D 02 00 00 
{277} normal block at 0x0000023DC51B5B50, 16 bytes long.
 Data: <0e &#197;=           > 30 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023DC51B5330, 16 bytes long.
 Data: < e &#197;=           > 08 65 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023DC51B10A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023DC51B56A0, 16 bytes long.
 Data: <&#224;d &#197;=           > E0 64 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DC51B0D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023DC51B5AB0, 16 bytes long.
 Data: <(d &#197;=           > 28 64 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023DC51B5560, 16 bytes long.
 Data: < d &#197;=           > 00 64 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DC51B55B0, 16 bytes long.
 Data: <&#216;c &#197;=           > D8 63 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023DC51B5510, 16 bytes long.
 Data: <&#176;c &#197;=           > B0 63 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DC51B6280, 16 bytes long.
 Data: < c &#197;=           > 88 63 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DC51B58D0, 16 bytes long.
 Data: <`c &#197;=           > 60 63 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DC51B5D30, 16 bytes long.
 Data: <`L &#197;=           > 60 4C 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DC51B4C60, 40 bytes long.
 Data: <0] &#197;=   pH &#197;=   > 30 5D 1B C5 3D 02 00 00 70 48 1B C5 3D 02 00 00 
{263} normal block at 0x0000023DC51B5FB0, 16 bytes long.
 Data: <@c &#197;=           > 40 63 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DC51B6000, 16 bytes long.
 Data: < c &#197;=           > 18 63 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DC51B0F80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023DC51B5A60, 16 bytes long.
 Data: <&#240;b &#197;=           > F0 62 1B C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DC51B62F0, 992 bytes long.
 Data: <`Z &#197;=      &#197;=   > 60 5A 1B C5 3D 02 00 00 80 0F 1B C5 3D 02 00 00 
{95} normal block at 0x0000023DC51B13A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023DC51AD7D0, 16 bytes long.
 Data: <P&#238; &#197;=           > 50 EE 19 C5 3D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023DC519EE50, 40 bytes long.
 Data: <&#208;&#215; &#197;=   &#160;  &#197;=   > D0 D7 1A C5 3D 02 00 00 A0 13 1B C5 3D 02 00 00 
{72} normal block at 0x0000023DC51AD1E0, 16 bytes long.
 Data: < &#234; Q&#247;           > 80 EA 0B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023DC51ADD20, 16 bytes long.
 Data: <@&#233; Q&#247;           > 40 E9 0B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023DC51AD230, 16 bytes long.
 Data: <&#248;W Q&#247;           > F8 57 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023DC51AD410, 16 bytes long.
 Data: <&#216;W Q&#247;           > D8 57 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DC51ADCD0, 16 bytes long.
 Data: <P  Q&#247;           > 50 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DC51AD550, 16 bytes long.
 Data: <0  Q&#247;           > 30 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DC51AD0F0, 16 bytes long.
 Data: <&#224;  Q&#247;           > E0 02 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DC51AD190, 16 bytes long.
 Data: <   Q&#247;           > 10 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DC51AD320, 16 bytes long.
 Data: <p  Q&#247;           > 70 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DC51AD730, 16 bytes long.
 Data: < &#192; Q&#247;           > 18 C0 06 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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