Task 38605586

Name tnks2_A22_A23_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND4572_0
Workunit 31559447
Created 13 Apr 2026, 21:52:28 UTC
Sent 13 Apr 2026, 21:52:36 UTC
Report deadline 18 Apr 2026, 21:52:36 UTC
Received 14 Apr 2026, 6:27:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617829
Run time 8 hours 33 min 54 sec
CPU time 8 hours 5 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,721.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 536.57 MB
Peak swap size 3.48 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:54:43 (1755424): wrapper (7.9.26016): starting
23:54:43 (1755424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A23_0.pdb
QB_A22_A23_0.xml
QB_A22_A23.inpcrd
QB_A22_A23_input.yaml
QB_A22_A23.pdb
QB_A22_A23.prmtop
QB_A22_A23_sys.xml
run.bat
run.sh
23:54:46 (1755424): Library/usr/bin/tar.exe exited; CPU time 0.250000
23:54:46 (1755424): 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\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:\ProgramData\BOINC\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
08:26:39 (1755424): C:/Windows/system32/cmd.exe exited; CPU time 29143.453125
08:26:39 (1755424): 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: 545319923 bytes.
Dumping objects ->
{3835542} normal block at 0x0000026969D2B2F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x0000026969D2ABF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000026969D2B750, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835509} normal block at 0x0000026969D2AF00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x0000026969D2B280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835467} normal block at 0x0000026969D2A5C0, 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) : {3835454} normal block at 0x0000026969CFE6C0, 8 bytes long.
 Data: <   ji   > 00 00 14 6A 69 02 00 00 
{3833967} normal block at 0x0000026969CFE120, 8 bytes long.
 Data: <&#192;&#221;&#206;ii   > C0 DD CE 69 69 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026969CF12F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026969CF2450, 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 0x0000026969D05A00, 16 bytes long.
 Data: <&#184;e&#208;ii           > B8 65 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026969D057D0, 16 bytes long.
 Data: < e&#208;ii           > 90 65 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026969D00C50, 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 0x0000026969D06180, 16 bytes long.
 Data: <he&#208;ii           > 68 65 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026969D05820, 16 bytes long.
 Data: <@e&#208;ii           > 40 65 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026969D06130, 16 bytes long.
 Data: < e&#208;ii           > 18 65 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026969D06090, 16 bytes long.
 Data: <&#240;d&#208;ii           > F0 64 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026969D03A70, 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 0x0000026969D05E10, 16 bytes long.
 Data: <x&#187;&#206;ii           > 78 BB CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026969D00E30, 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 0x0000026969D054B0, 16 bytes long.
 Data: <P&#187;&#206;ii           > 50 BB CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026969D05370, 16 bytes long.
 Data: <(&#187;&#206;ii           > 28 BB CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026969D059B0, 16 bytes long.
 Data: < &#187;&#206;ii           > 00 BB CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026969D05B90, 16 bytes long.
 Data: <&#216;&#186;&#206;ii           > D8 BA CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026969D05780, 16 bytes long.
 Data: <&#176;&#186;&#206;ii           > B0 BA CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026969D05460, 16 bytes long.
 Data: < &#186;&#206;ii           > 88 BA CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026969D00F50, 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 0x0000026969D056E0, 16 bytes long.
 Data: <`&#186;&#206;ii           > 60 BA CE 69 69 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026969CEBA60, 320 bytes long.
 Data: <&#224;V&#208;ii   P &#208;ii   > E0 56 D0 69 69 02 00 00 50 0F D0 69 69 02 00 00 
{279} normal block at 0x0000026969D05AF0, 16 bytes long.
 Data: <&#208;d&#208;ii           > D0 64 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026969D05730, 16 bytes long.
 Data: <&#168;d&#208;ii           > A8 64 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026969D01010, 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 0x0000026969D05320, 16 bytes long.
 Data: < d&#208;ii           > 80 64 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026969D00470, 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 0x0000026969D052D0, 16 bytes long.
 Data: <&#200;c&#208;ii           > C8 63 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026969D05C80, 16 bytes long.
 Data: <&#160;c&#208;ii           > A0 63 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026969D05550, 16 bytes long.
 Data: <xc&#208;ii           > 78 63 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026969D05690, 16 bytes long.
 Data: <Pc&#208;ii           > 50 63 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026969D053C0, 16 bytes long.
 Data: <(c&#208;ii           > 28 63 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026969D05D70, 16 bytes long.
 Data: < c&#208;ii           > 00 63 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026969D06220, 16 bytes long.
 Data: <0<&#208;ii           > 30 3C D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026969D03C30, 40 bytes long.
 Data: < b&#208;ii   &#192;&#165;&#210;ii   > 20 62 D0 69 69 02 00 00 C0 A5 D2 69 69 02 00 00 
{265} normal block at 0x0000026969D05B40, 16 bytes long.
 Data: <&#224;b&#208;ii           > E0 62 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026969D05640, 16 bytes long.
 Data: <&#184;b&#208;ii           > B8 62 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026969D002F0, 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 0x0000026969D055F0, 16 bytes long.
 Data: < b&#208;ii           > 90 62 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026969D06290, 992 bytes long.
 Data: <&#240;U&#208;ii   &#240; &#208;ii   > F0 55 D0 69 69 02 00 00 F0 02 D0 69 69 02 00 00 
{97} normal block at 0x0000026969D005F0, 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 0x0000026969CFE670, 16 bytes long.
 Data: <&#240;6&#208;ii           > F0 36 D0 69 69 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026969D036F0, 40 bytes long.
 Data: <p&#230;&#207;ii   &#240; &#208;ii   > 70 E6 CF 69 69 02 00 00 F0 05 D0 69 69 02 00 00 
{74} normal block at 0x0000026969CFE530, 16 bytes long.
 Data: < &#234;(s&#247;           > 80 EA 28 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026969CFE850, 16 bytes long.
 Data: <@&#233;(s&#247;           > 40 E9 28 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026969CFE3F0, 16 bytes long.
 Data: <&#248;W%s&#247;           > F8 57 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026969CFDB30, 16 bytes long.
 Data: <&#216;W%s&#247;           > D8 57 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026969CFE5D0, 16 bytes long.
 Data: <P %s&#247;           > 50 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026969CFE300, 16 bytes long.
 Data: <0 %s&#247;           > 30 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026969CFE940, 16 bytes long.
 Data: <&#224; %s&#247;           > E0 02 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026969CFDC70, 16 bytes long.
 Data: <  %s&#247;           > 10 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026969CFDE50, 16 bytes long.
 Data: <p %s&#247;           > 70 04 25 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026969CFE710, 16 bytes long.
 Data: < &#192;#s&#247;           > 18 C0 23 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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