Task 38625478

Name hif2a_A28_A11_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND2376_0
Workunit 31575683
Created 23 Apr 2026, 17:55:17 UTC
Sent 23 Apr 2026, 17:55:21 UTC
Report deadline 28 Apr 2026, 17:55:21 UTC
Received 23 Apr 2026, 20:35:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643529
Run time 2 hours 39 min
CPU time 2 hours 23 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,980.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 449.16 MB
Peak swap size 3.60 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:57:11 (8792): wrapper (7.9.26016): starting
19:57:11 (8792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
19:57:12 (8792): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:57:12 (8792): 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 'E:\BoincDir\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 'E:\BoincDir\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
22:35:03 (8792): C:/Windows/system32/cmd.exe exited; CPU time 8581.750000
22:35:03 (8792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 170731147 bytes.
Dumping objects ->
{3835525} normal block at 0x0000018858C2DE30, 48 bytes long.
 Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835514} normal block at 0x0000018858CC0270, 32 bytes long.
 Data: <HOME=E:\BoincDir> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835503} normal block at 0x0000018858CC0390, 32 bytes long.
 Data: <TMP=E:\BoincDir\> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 5C 
{3835492} normal block at 0x0000018858CC0990, 32 bytes long.
 Data: <TEMP=E:\BoincDir> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
{3835481} normal block at 0x0000018858CBF8B0, 32 bytes long.
 Data: <TMPDIR=E:\BoincD> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 44 
{3835450} normal block at 0x0000018856F74BF0, 48 bytes long.
 Data: <PATH=E:\BoincDir> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 44 69 72 
..\api\boinc_api.cpp(309) : {3835437} normal block at 0x0000018856F6DA80, 8 bytes long.
 Data: <  UW    > 00 00 55 57 88 01 00 00 
{3833959} normal block at 0x0000018856F6D620, 8 bytes long.
 Data: <@G&#205;X    > 40 47 CD 58 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018856F60DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018856F623F0, 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 0x0000018856F755E0, 16 bytes long.
 Data: <&#168;e&#247;V            > A8 65 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018856F75E50, 16 bytes long.
 Data: < e&#247;V            > 80 65 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018856F70E50, 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 0x0000018856F75C20, 16 bytes long.
 Data: <Xe&#247;V            > 58 65 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018856F756D0, 16 bytes long.
 Data: <0e&#247;V            > 30 65 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018856F759F0, 16 bytes long.
 Data: < e&#247;V            > 08 65 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018856F75590, 16 bytes long.
 Data: <&#224;d&#247;V            > E0 64 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018856F74D40, 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 0x0000018856F754F0, 16 bytes long.
 Data: <H &#246;V            > 48 06 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018856F70D30, 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 0x0000018856F75C70, 16 bytes long.
 Data: <  &#246;V            > 20 06 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018856F754A0, 16 bytes long.
 Data: <&#248; &#246;V            > F8 05 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018856F75BD0, 16 bytes long.
 Data: <&#208; &#246;V            > D0 05 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018856F75A40, 16 bytes long.
 Data: <&#168; &#246;V            > A8 05 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018856F75630, 16 bytes long.
 Data: <  &#246;V            > 80 05 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018856F75860, 16 bytes long.
 Data: <X &#246;V            > 58 05 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018856F70DF0, 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 0x0000018856F75400, 16 bytes long.
 Data: <0 &#246;V            > 30 05 F6 56 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018856F60530, 320 bytes long.
 Data: < T&#247;V    &#240; &#247;V    > 00 54 F7 56 88 01 00 00 F0 0D F7 56 88 01 00 00 
{275} normal block at 0x0000018856F75540, 16 bytes long.
 Data: <&#192;d&#247;V            > C0 64 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018856F75360, 16 bytes long.
 Data: < d&#247;V            > 98 64 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018856F71270, 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 0x0000018856F75310, 16 bytes long.
 Data: <pd&#247;V            > 70 64 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018856F70C70, 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 0x0000018856F75E00, 16 bytes long.
 Data: <&#184;c&#247;V            > B8 63 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018856F75DB0, 16 bytes long.
 Data: < c&#247;V            > 90 63 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018856F75450, 16 bytes long.
 Data: <hc&#247;V            > 68 63 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018856F752C0, 16 bytes long.
 Data: <@c&#247;V            > 40 63 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018856F76170, 16 bytes long.
 Data: < c&#247;V            > 18 63 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018856F75F90, 16 bytes long.
 Data: <&#240;b&#247;V            > F0 62 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018856F76120, 16 bytes long.
 Data: < G&#247;V            > 20 47 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018856F74720, 40 bytes long.
 Data: < a&#247;V    &#240;K&#247;V    > 20 61 F7 56 88 01 00 00 F0 4B F7 56 88 01 00 00 
{261} normal block at 0x0000018856F75F40, 16 bytes long.
 Data: <&#208;b&#247;V            > D0 62 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018856F75D60, 16 bytes long.
 Data: <&#168;b&#247;V            > A8 62 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018856F713F0, 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 0x0000018856F75770, 16 bytes long.
 Data: < b&#247;V            > 80 62 F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018856F76280, 992 bytes long.
 Data: <pW&#247;V    &#240; &#247;V    > 70 57 F7 56 88 01 00 00 F0 13 F7 56 88 01 00 00 
{93} normal block at 0x0000018856F71150, 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 0x0000018856F6DD00, 16 bytes long.
 Data: <0J&#247;V            > 30 4A F7 56 88 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018856F74A30, 40 bytes long.
 Data: < &#221;&#246;V    P &#247;V    > 00 DD F6 56 88 01 00 00 50 11 F7 56 88 01 00 00 
{70} normal block at 0x0000018856F6CFE0, 16 bytes long.
 Data: < &#234;h &#246;           > 80 EA 68 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018856F6DCB0, 16 bytes long.
 Data: <@&#233;h &#246;           > 40 E9 68 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018856F6D800, 16 bytes long.
 Data: <&#248;We &#246;           > F8 57 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018856F6CEF0, 16 bytes long.
 Data: <&#216;We &#246;           > D8 57 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018856F6D7B0, 16 bytes long.
 Data: <P e &#246;           > 50 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018856F6D1C0, 16 bytes long.
 Data: <0 e &#246;           > 30 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018856F6D670, 16 bytes long.
 Data: <&#224; e &#246;           > E0 02 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018856F6DB20, 16 bytes long.
 Data: <  e &#246;           > 10 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018856F6CF90, 16 bytes long.
 Data: <p e &#246;           > 70 04 65 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018856F6DA30, 16 bytes long.
 Data: < &#192;c &#246;           > 18 C0 63 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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