Task 38613587

Name hif2a_A09_A10_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND4276_0
Workunit 31566045
Created 16 Apr 2026, 22:07:30 UTC
Sent 16 Apr 2026, 22:07:34 UTC
Report deadline 21 Apr 2026, 22:07:34 UTC
Received 17 Apr 2026, 16:17:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 3 hours 4 min 10 sec
CPU time 3 hours 4 min 10 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 473.23 MB
Peak swap size 12.64 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:44:17 (41856): wrapper (7.9.26016): starting
14:44:17 (41856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A10_0.pdb
QB_A09_A10_0.xml
QB_A09_A10.inpcrd
QB_A09_A10_input.yaml
QB_A09_A10.pdb
QB_A09_A10.prmtop
QB_A09_A10_sys.xml
run.bat
run.sh
14:44:18 (41856): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:44:18 (41856): 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\005\slots\4\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\005\slots\4\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
18:15:47 (41856): C:/Windows/system32/cmd.exe exited; CPU time 11050.640625
18:15:47 (41856): 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: 434037499 bytes.
Dumping objects ->
{3835557} normal block at 0x000001D456E95F50, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001D458BF0A20, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001D458BF01E0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001D458BF0AE0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001D458BF1260, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001D456E95E00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001D456EFB1C0, 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) : {3835468} normal block at 0x000001D456E8E4C0, 8 bytes long.
 Data: <  &#204;X&#212;   > 00 00 CC 58 D4 01 00 00 
{3834691} normal block at 0x000001D456EFAC10, 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 0x000001D456E8DD40, 8 bytes long.
 Data: < &#215;&#231;V&#212;   > 10 D7 E7 56 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D456E809C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D456E81DA0, 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 0x000001D456E96F00, 16 bytes long.
 Data: <(t&#233;V&#212;           > 28 74 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D456E964B0, 16 bytes long.
 Data: < t&#233;V&#212;           > 00 74 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D456E91B30, 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 0x000001D456E96690, 16 bytes long.
 Data: <&#216;s&#233;V&#212;           > D8 73 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D456E96460, 16 bytes long.
 Data: <&#176;s&#233;V&#212;           > B0 73 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D456E96960, 16 bytes long.
 Data: < s&#233;V&#212;           > 88 73 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D456E96B90, 16 bytes long.
 Data: <`s&#233;V&#212;           > 60 73 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D456E95A80, 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 0x000001D456E96820, 16 bytes long.
 Data: <  &#233;V&#212;           > 98 14 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D456E91CB0, 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 0x000001D456E96AA0, 16 bytes long.
 Data: <p &#233;V&#212;           > 70 14 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D456E968C0, 16 bytes long.
 Data: <H &#233;V&#212;           > 48 14 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D456E962D0, 16 bytes long.
 Data: <  &#233;V&#212;           > 20 14 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D456E96FF0, 16 bytes long.
 Data: <&#248; &#233;V&#212;           > F8 13 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D456E965F0, 16 bytes long.
 Data: <&#208; &#233;V&#212;           > D0 13 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D456E96640, 16 bytes long.
 Data: <&#168; &#233;V&#212;           > A8 13 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D456E91A70, 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 0x000001D456E965A0, 16 bytes long.
 Data: <  &#233;V&#212;           > 80 13 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D456E91380, 320 bytes long.
 Data: <&#160;e&#233;V&#212;   p &#233;V&#212;   > A0 65 E9 56 D4 01 00 00 70 1A E9 56 D4 01 00 00 
{277} normal block at 0x000001D456E967D0, 16 bytes long.
 Data: <@s&#233;V&#212;           > 40 73 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D456E96320, 16 bytes long.
 Data: < s&#233;V&#212;           > 18 73 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D456E91AD0, 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 0x000001D456E96A50, 16 bytes long.
 Data: <&#240;r&#233;V&#212;           > F0 72 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D456E92490, 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 0x000001D456E96140, 16 bytes long.
 Data: <8r&#233;V&#212;           > 38 72 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D456E96410, 16 bytes long.
 Data: < r&#233;V&#212;           > 10 72 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D456E96FA0, 16 bytes long.
 Data: <&#232;q&#233;V&#212;           > E8 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D456E96550, 16 bytes long.
 Data: <&#192;q&#233;V&#212;           > C0 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D456E96B40, 16 bytes long.
 Data: < q&#233;V&#212;           > 98 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D456E96780, 16 bytes long.
 Data: <pq&#233;V&#212;           > 70 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D456E96F50, 16 bytes long.
 Data: <0Y&#233;V&#212;           > 30 59 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D456E95930, 40 bytes long.
 Data: <Po&#233;V&#212;    ^&#233;V&#212;   > 50 6F E9 56 D4 01 00 00 00 5E E9 56 D4 01 00 00 
{263} normal block at 0x000001D456E96AF0, 16 bytes long.
 Data: <Pq&#233;V&#212;           > 50 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D456E96C30, 16 bytes long.
 Data: <(q&#233;V&#212;           > 28 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D456E92070, 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 0x000001D456E96280, 16 bytes long.
 Data: < q&#233;V&#212;           > 00 71 E9 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D456E97100, 992 bytes long.
 Data: < b&#233;V&#212;   p &#233;V&#212;   > 80 62 E9 56 D4 01 00 00 70 20 E9 56 D4 01 00 00 
{95} normal block at 0x000001D456E91D10, 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 0x000001D456E8E150, 16 bytes long.
 Data: < &#228;&#231;V&#212;           > 90 E4 E7 56 D4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001D456E7E490, 40 bytes long.
 Data: <P&#225;&#232;V&#212;     &#233;V&#212;   > 50 E1 E8 56 D4 01 00 00 10 1D E9 56 D4 01 00 00 
{72} normal block at 0x000001D456E8E060, 16 bytes long.
 Data: < &#234;9~&#246;           > 80 EA 39 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D456E8EB00, 16 bytes long.
 Data: <@&#233;9~&#246;           > 40 E9 39 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D456E8E9C0, 16 bytes long.
 Data: <&#248;W6~&#246;           > F8 57 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D456E8E0B0, 16 bytes long.
 Data: <&#216;W6~&#246;           > D8 57 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D456E8E790, 16 bytes long.
 Data: <P 6~&#246;           > 50 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D456E8E740, 16 bytes long.
 Data: <0 6~&#246;           > 30 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D456E8E560, 16 bytes long.
 Data: <&#224; 6~&#246;           > E0 02 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D456E8DF70, 16 bytes long.
 Data: <  6~&#246;           > 10 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D456E8EBF0, 16 bytes long.
 Data: <p 6~&#246;           > 70 04 36 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D456E8DD90, 16 bytes long.
 Data: < &#192;4~&#246;           > 18 C0 34 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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