Task 38639804

Name tnks2_A01_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND0626_0
Workunit 31587298
Created 1 May 2026, 1:39:53 UTC
Sent 1 May 2026, 1:40:01 UTC
Report deadline 6 May 2026, 1:40:01 UTC
Received 1 May 2026, 14:30:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650215
Run time 2 hours 34 min 37 sec
CPU time 2 hours 34 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 572.64 MB
Peak swap size 9.66 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:58:15 (23760): wrapper (7.9.26016): starting
13:58:15 (23760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
13:58:16 (23760): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:58:16 (23760): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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
16:30:09 (23760): C:/Windows/system32/cmd.exe exited; CPU time 9277.609375
16:30:09 (23760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 139878235 bytes.
Dumping objects ->
{3835531} normal block at 0x000002C14163CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x000002C14163CAB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000002C14163CA40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x000002C14163C7A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000002C13F924B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x000002C141683970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x000002C13F91D7D0, 8 bytes long.
 Data: <   ?&#193;   > 00 00 8F 3F C1 02 00 00 
{3833967} normal block at 0x000002C13F91CEC0, 8 bytes long.
 Data: <&#240;wmA&#193;   > F0 77 6D 41 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002C13F911BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002C13F90EFF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002C13F9256B0, 16 bytes long.
 Data: <&#200;f&#146;?&#193;           > C8 66 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002C13F925E30, 16 bytes long.
 Data: <&#160;f&#146;?&#193;           > A0 66 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C13F9211B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002C13F9262E0, 16 bytes long.
 Data: <xf&#146;?&#193;           > 78 66 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C13F926290, 16 bytes long.
 Data: <Pf&#146;?&#193;           > 50 66 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C13F925430, 16 bytes long.
 Data: <(f&#146;?&#193;           > 28 66 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C13F925BB0, 16 bytes long.
 Data: < f&#146;?&#193;           > 00 66 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C13F924C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002C13F926240, 16 bytes long.
 Data: <  &#145;?&#193;           > 88 15 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C13F920F10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002C13F925C00, 16 bytes long.
 Data: <` &#145;?&#193;           > 60 15 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C13F925610, 16 bytes long.
 Data: <8 &#145;?&#193;           > 38 15 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002C13F926150, 16 bytes long.
 Data: <  &#145;?&#193;           > 10 15 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C13F925570, 16 bytes long.
 Data: <&#232; &#145;?&#193;           > E8 14 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C13F926100, 16 bytes long.
 Data: <&#192; &#145;?&#193;           > C0 14 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C13F9259D0, 16 bytes long.
 Data: <  &#145;?&#193;           > 98 14 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C13F920B50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002C13F925ED0, 16 bytes long.
 Data: <p &#145;?&#193;           > 70 14 91 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C13F911470, 320 bytes long.
 Data: <&#208;^&#146;?&#193;   P &#146;?&#193;   > D0 5E 92 3F C1 02 00 00 50 0B 92 3F C1 02 00 00 
{279} normal block at 0x000002C13F925CA0, 16 bytes long.
 Data: <&#224;e&#146;?&#193;           > E0 65 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C13F9261A0, 16 bytes long.
 Data: <&#184;e&#146;?&#193;           > B8 65 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C13F921630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002C13F925F70, 16 bytes long.
 Data: < e&#146;?&#193;           > 90 65 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C13F920EB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002C13F9260B0, 16 bytes long.
 Data: <&#216;d&#146;?&#193;           > D8 64 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C13F925B10, 16 bytes long.
 Data: <&#176;d&#146;?&#193;           > B0 64 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C13F925C50, 16 bytes long.
 Data: < d&#146;?&#193;           > 88 64 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002C13F925A20, 16 bytes long.
 Data: <`d&#146;?&#193;           > 60 64 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C13F9261F0, 16 bytes long.
 Data: <8d&#146;?&#193;           > 38 64 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C13F925B60, 16 bytes long.
 Data: < d&#146;?&#193;           > 10 64 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C13F9253E0, 16 bytes long.
 Data: <&#192;K&#146;?&#193;           > C0 4B 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C13F924BC0, 40 bytes long.
 Data: <&#224;S&#146;?&#193;   p9hA&#193;   > E0 53 92 3F C1 02 00 00 70 39 68 41 C1 02 00 00 
{265} normal block at 0x000002C13F926010, 16 bytes long.
 Data: <&#240;c&#146;?&#193;           > F0 63 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C13F925F20, 16 bytes long.
 Data: <&#200;c&#146;?&#193;           > C8 63 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C13F920AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002C13F925890, 16 bytes long.
 Data: <&#160;c&#146;?&#193;           > A0 63 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C13F9263A0, 992 bytes long.
 Data: < X&#146;?&#193;   &#240; &#146;?&#193;   > 90 58 92 3F C1 02 00 00 F0 0A 92 3F C1 02 00 00 
{97} normal block at 0x000002C13F920DF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002C13F91D5F0, 16 bytes long.
 Data: <pJ&#146;?&#193;           > 70 4A 92 3F C1 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002C13F924A70, 40 bytes long.
 Data: <&#240;&#213;&#145;?&#193;   &#240; &#146;?&#193;   > F0 D5 91 3F C1 02 00 00 F0 0D 92 3F C1 02 00 00 
{74} normal block at 0x000002C13F91DAF0, 16 bytes long.
 Data: < &#234;&#166;&#242;&#246;           > 80 EA A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002C13F91DA00, 16 bytes long.
 Data: <@&#233;&#166;&#242;&#246;           > 40 E9 A6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002C13F91D050, 16 bytes long.
 Data: <&#248;W&#163;&#242;&#246;           > F8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002C13F91D370, 16 bytes long.
 Data: <&#216;W&#163;&#242;&#246;           > D8 57 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C13F91D780, 16 bytes long.
 Data: <P &#163;&#242;&#246;           > 50 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C13F91D3C0, 16 bytes long.
 Data: <0 &#163;&#242;&#246;           > 30 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C13F91DAA0, 16 bytes long.
 Data: <&#224; &#163;&#242;&#246;           > E0 02 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C13F91D690, 16 bytes long.
 Data: <  &#163;&#242;&#246;           > 10 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C13F91D230, 16 bytes long.
 Data: <p &#163;&#242;&#246;           > 70 04 A3 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C13F91CE70, 16 bytes long.
 Data: < &#192;&#161;&#242;&#246;           > 18 C0 A1 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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