Task 38644475

Name shp2_A26_A19_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND1713_0
Workunit 31590030
Created 8 May 2026, 17:59:03 UTC
Sent 8 May 2026, 17:59:07 UTC
Report deadline 13 May 2026, 17:59:07 UTC
Received 8 May 2026, 22:36:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 604231
Run time 4 hours 25 min 56 sec
CPU time 4 hours 25 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,585.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 918.14 MB
Peak swap size 13.48 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:02:44 (34160): wrapper (7.9.26016): starting
13:02:44 (34160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
13:02:46 (34160): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:02:46 (34160): 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 'M:\BOINC\slots\28\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 'M:\BOINC\slots\28\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
17:30:48 (34160): C:/Windows/system32/cmd.exe exited; CPU time 15956.406250
17:30:48 (34160): 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: 299779767 bytes.
Dumping objects ->
{3835618} normal block at 0x0000017FAA284DA0, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835607} normal block at 0x0000017FABFC00B0, 32 bytes long.
 Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835596} normal block at 0x0000017FABFBF750, 32 bytes long.
 Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835585} normal block at 0x0000017FABFBFB10, 32 bytes long.
 Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835574} normal block at 0x0000017FABFBF930, 32 bytes long.
 Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C 
{3835543} normal block at 0x0000017FAA284C50, 48 bytes long.
 Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835532} normal block at 0x0000017FAA2EA330, 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) : {3835529} normal block at 0x0000017FAA27D7A0, 8 bytes long.
 Data: <  "&#170;    > 00 00 22 AA 7F 01 00 00 
{3834729} normal block at 0x0000017FAA2EA810, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000017FAA27E0B0, 8 bytes long.
 Data: <&#240;&#216;&&#170;    > F0 D8 26 AA 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000017FAA271700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017FAA2720C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000017FAA285C70, 16 bytes long.
 Data: <Hk(&#170;            > 48 6B 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017FAA286300, 16 bytes long.
 Data: < k(&#170;            > 20 6B 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017FAA27F830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000017FAA285AE0, 16 bytes long.
 Data: <&#248;j(&#170;            > F8 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017FAA286170, 16 bytes long.
 Data: <&#208;j(&#170;            > D0 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017FAA285D10, 16 bytes long.
 Data: <&#168;j(&#170;            > A8 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017FAA286080, 16 bytes long.
 Data: < j(&#170;            > 80 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017FAA285270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000017FAA285FE0, 16 bytes long.
 Data: <  '&#170;            > 18 00 27 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017FAA27FCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000017FAA2866C0, 16 bytes long.
 Data: <&#240;&#255;&&#170;            > F0 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017FAA285C20, 16 bytes long.
 Data: <&#200;&#255;&&#170;            > C8 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017FAA286530, 16 bytes long.
 Data: <&#160;&#255;&&#170;            > A0 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017FAA286030, 16 bytes long.
 Data: <x&#255;&&#170;            > 78 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017FAA285900, 16 bytes long.
 Data: <P&#255;&&#170;            > 50 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017FAA2858B0, 16 bytes long.
 Data: <(&#255;&&#170;            > 28 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017FAA27FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000017FAA285D60, 16 bytes long.
 Data: < &#255;&&#170;            > 00 FF 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017FAA26FF00, 320 bytes long.
 Data: <`](&#170;     &#253;'&#170;    > 60 5D 28 AA 7F 01 00 00 10 FD 27 AA 7F 01 00 00 
{278} normal block at 0x0000017FAA2862B0, 16 bytes long.
 Data: <`j(&#170;            > 60 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017FAA2863F0, 16 bytes long.
 Data: <8j(&#170;            > 38 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017FAA27F6B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000017FAA285E50, 16 bytes long.
 Data: < j(&#170;            > 10 6A 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017FAA27FE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000017FAA285DB0, 16 bytes long.
 Data: <Xi(&#170;            > 58 69 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017FAA286490, 16 bytes long.
 Data: <0i(&#170;            > 30 69 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017FAA285A90, 16 bytes long.
 Data: < i(&#170;            > 08 69 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017FAA285F90, 16 bytes long.
 Data: <&#224;h(&#170;            > E0 68 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017FAA286710, 16 bytes long.
 Data: <&#184;h(&#170;            > B8 68 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017FAA285860, 16 bytes long.
 Data: < h(&#170;            > 90 68 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017FAA2863A0, 16 bytes long.
 Data: <&#176;P(&#170;            > B0 50 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017FAA2850B0, 40 bytes long.
 Data: <&#160;c(&#170;    PL(&#170;    > A0 63 28 AA 7F 01 00 00 50 4C 28 AA 7F 01 00 00 
{264} normal block at 0x0000017FAA2859A0, 16 bytes long.
 Data: <ph(&#170;            > 70 68 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017FAA285950, 16 bytes long.
 Data: <Hh(&#170;            > 48 68 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017FAA27FEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000017FAA285CC0, 16 bytes long.
 Data: < h(&#170;            > 20 68 28 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017FAA286820, 992 bytes long.
 Data: <&#192;\(&#170;    &#240;&#254;'&#170;    > C0 5C 28 AA 7F 01 00 00 F0 FE 27 AA 7F 01 00 00 
{96} normal block at 0x0000017FAA27F650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000017FAA27D980, 16 bytes long.
 Data: < &#230;&&#170;            > 80 E6 26 AA 7F 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000017FAA26E680, 40 bytes long.
 Data: < &#217;'&#170;    P&#246;'&#170;    > 80 D9 27 AA 7F 01 00 00 50 F6 27 AA 7F 01 00 00 
{73} normal block at 0x0000017FAA27D750, 16 bytes long.
 Data: < &#234;2`&#246;           > 80 EA 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017FAA27E100, 16 bytes long.
 Data: <@&#233;2`&#246;           > 40 E9 32 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017FAA27D700, 16 bytes long.
 Data: <&#248;W/`&#246;           > F8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017FAA27DF20, 16 bytes long.
 Data: <&#216;W/`&#246;           > D8 57 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017FAA27DAC0, 16 bytes long.
 Data: <P /`&#246;           > 50 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017FAA27D6B0, 16 bytes long.
 Data: <0 /`&#246;           > 30 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017FAA27D520, 16 bytes long.
 Data: <&#224; /`&#246;           > E0 02 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017FAA27D610, 16 bytes long.
 Data: <  /`&#246;           > 10 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017FAA27D2A0, 16 bytes long.
 Data: <p /`&#246;           > 70 04 2F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017FAA27E1A0, 16 bytes long.
 Data: < &#192;-`&#246;           > 18 C0 2D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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