Task 38611502

Name hif2a_A02_A35_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND4664_0
Workunit 31564231
Created 15 Apr 2026, 20:14:46 UTC
Sent 15 Apr 2026, 20:15:00 UTC
Report deadline 20 Apr 2026, 20:15:00 UTC
Received 16 Apr 2026, 12:30:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651975
Run time 3 hours 15 min 51 sec
CPU time 2 hours 56 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,685.94 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.20 MB
Peak swap size 12.69 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:12:52 (7404): wrapper (7.9.26016): starting
11:12:52 (7404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
11:12:53 (7404): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:12:53 (7404): 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\1\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\1\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
14:29:45 (7404): C:/Windows/system32/cmd.exe exited; CPU time 10582.984375
14:29:45 (7404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 394779441 bytes.
Dumping objects ->
{3835553} normal block at 0x0000024B817007E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835542} normal block at 0x0000024B834C6FB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835531} normal block at 0x0000024B834C6D10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835520} normal block at 0x0000024B834C6C50, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835509} normal block at 0x0000024B834C6D70, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835478} normal block at 0x0000024B81700770, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835467} normal block at 0x0000024B81769AA0, 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) : {3835464} normal block at 0x0000024B816FDB80, 8 bytes long.
 Data: <  &#210; K   > 00 00 D2 81 4B 02 00 00 
{3834689} normal block at 0x0000024B81769EB0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000024B816FD400, 8 bytes long.
 Data: < &#215;n K   > 80 D7 6E 81 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024B816F0DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024B816F2770, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000024B81705E10, 16 bytes long.
 Data: < fp K           > 08 66 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B81705640, 16 bytes long.
 Data: <&#224;ep K           > E0 65 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024B81701390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000024B81705C80, 16 bytes long.
 Data: <&#184;ep K           > B8 65 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B817061D0, 16 bytes long.
 Data: < ep K           > 90 65 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B81705460, 16 bytes long.
 Data: <hep K           > 68 65 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B81705730, 16 bytes long.
 Data: <@ep K           > 40 65 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024B817002A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000024B81705F50, 16 bytes long.
 Data: <h&#238;n K           > 68 EE 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024B817015D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000024B81705690, 16 bytes long.
 Data: <@&#238;n K           > 40 EE 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B817054B0, 16 bytes long.
 Data: < &#238;n K           > 18 EE 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B81705B90, 16 bytes long.
 Data: <&#240;&#237;n K           > F0 ED 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B81706180, 16 bytes long.
 Data: <&#200;&#237;n K           > C8 ED 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B81705820, 16 bytes long.
 Data: <&#160;&#237;n K           > A0 ED 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B817055F0, 16 bytes long.
 Data: <x&#237;n K           > 78 ED 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024B81700C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000024B81706040, 16 bytes long.
 Data: <P&#237;n K           > 50 ED 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024B816EED50, 320 bytes long.
 Data: <@`p K     p K   > 40 60 70 81 4B 02 00 00 10 0C 70 81 4B 02 00 00 
{276} normal block at 0x0000024B81705FF0, 16 bytes long.
 Data: < ep K           > 20 65 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B81705500, 16 bytes long.
 Data: <&#248;dp K           > F8 64 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024B81701330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000024B81705D70, 16 bytes long.
 Data: <&#208;dp K           > D0 64 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024B81700D30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000024B81705AF0, 16 bytes long.
 Data: < dp K           > 18 64 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B817060E0, 16 bytes long.
 Data: <&#240;cp K           > F0 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B81706130, 16 bytes long.
 Data: <&#200;cp K           > C8 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B81705550, 16 bytes long.
 Data: <&#160;cp K           > A0 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B81705B40, 16 bytes long.
 Data: <xcp K           > 78 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024B817053C0, 16 bytes long.
 Data: <Pcp K           > 50 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B817057D0, 16 bytes long.
 Data: <0 p K           > 30 02 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024B81700230, 40 bytes long.
 Data: <&#208;Wp K   p p K   > D0 57 70 81 4B 02 00 00 70 07 70 81 4B 02 00 00 
{262} normal block at 0x0000024B81706090, 16 bytes long.
 Data: <0cp K           > 30 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B81705370, 16 bytes long.
 Data: < cp K           > 08 63 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024B81701210, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000024B81705410, 16 bytes long.
 Data: <&#224;bp K           > E0 62 70 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024B817062E0, 992 bytes long.
 Data: < Tp K     p K   > 10 54 70 81 4B 02 00 00 10 12 70 81 4B 02 00 00 
{94} normal block at 0x0000024B81700B50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000024B816FDAE0, 16 bytes long.
 Data: < &#193;n K           > 20 C1 6E 81 4B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000024B816EC120, 40 bytes long.
 Data: <&#224;&#218;o K   P p K   > E0 DA 6F 81 4B 02 00 00 50 0B 70 81 4B 02 00 00 
{71} normal block at 0x0000024B816FD4A0, 16 bytes long.
 Data: < &#234;&#236; &#247;           > 80 EA EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B816FD950, 16 bytes long.
 Data: <@&#233;&#236; &#247;           > 40 E9 EC 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B816FD540, 16 bytes long.
 Data: <&#248;W&#233; &#247;           > F8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B816FDEA0, 16 bytes long.
 Data: <&#216;W&#233; &#247;           > D8 57 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B816FD9F0, 16 bytes long.
 Data: <P &#233; &#247;           > 50 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B816FDCC0, 16 bytes long.
 Data: <0 &#233; &#247;           > 30 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B816FD770, 16 bytes long.
 Data: <&#224; &#233; &#247;           > E0 02 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B816FD4F0, 16 bytes long.
 Data: <  &#233; &#247;           > 10 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B816FDD10, 16 bytes long.
 Data: <p &#233; &#247;           > 70 04 E9 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024B816FD720, 16 bytes long.
 Data: < &#192;&#231; &#247;           > 18 C0 E7 17 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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