Task 38644346

Name tnks2_A19_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND9702_0
Workunit 31590002
Created 8 May 2026, 13:39:09 UTC
Sent 8 May 2026, 13:39:11 UTC
Report deadline 13 May 2026, 13:39:11 UTC
Received 8 May 2026, 17:04:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616901
Run time 3 hours 24 min 50 sec
CPU time 3 hours 4 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,402.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 587.20 MB
Peak swap size 12.68 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:40:20 (16312): wrapper (7.9.26016): starting
16:40:20 (16312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
16:40:22 (16312): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:40:22 (16312): 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
20:04:16 (16312): C:/Windows/system32/cmd.exe exited; CPU time 11079.562500
20:04:16 (16312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 191481499 bytes.
Dumping objects ->
{3835296} normal block at 0x0000019E7CEA3E30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000019E7CEA45A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x0000019E7CEA3D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835263} normal block at 0x0000019E7CEA4990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835252} normal block at 0x0000019E7B075040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835221} normal block at 0x0000019E7CE13980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000019E7B0D9CB0, 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) : {3835207} normal block at 0x0000019E7B06D310, 8 bytes long.
 Data: <  P{&#158;   > 00 00 50 7B 9E 01 00 00 
{3834578} normal block at 0x0000019E7B0D9E50, 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 0x0000019E7B06D720, 8 bytes long.
 Data: <p&#235; {&#158;   > 70 EB 14 7B 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019E7B061E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019E7B05F110, 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 0x0000019E7B0766D0, 16 bytes long.
 Data: <hj {&#158;           > 68 6A 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019E7B0759B0, 16 bytes long.
 Data: <@j {&#158;           > 40 6A 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019E7B070E30, 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 0x0000019E7B075A00, 16 bytes long.
 Data: < j {&#158;           > 18 6A 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E7B0761D0, 16 bytes long.
 Data: <&#240;i {&#158;           > F0 69 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019E7B075870, 16 bytes long.
 Data: <&#200;i {&#158;           > C8 69 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019E7B076360, 16 bytes long.
 Data: <&#160;i {&#158;           > A0 69 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E7B075200, 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 0x0000019E7B0764A0, 16 bytes long.
 Data: <   {&#158;           > 88 15 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E7B071130, 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 0x0000019E7B076180, 16 bytes long.
 Data: <`  {&#158;           > 60 15 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019E7B0758C0, 16 bytes long.
 Data: <8  {&#158;           > 38 15 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019E7B076680, 16 bytes long.
 Data: <   {&#158;           > 10 15 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E7B076400, 16 bytes long.
 Data: <&#232;  {&#158;           > E8 14 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E7B0757D0, 16 bytes long.
 Data: <&#192;  {&#158;           > C0 14 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E7B076130, 16 bytes long.
 Data: <   {&#158;           > 98 14 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E7B071A90, 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 0x0000019E7B075B40, 16 bytes long.
 Data: <p  {&#158;           > 70 14 06 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E7B061470, 320 bytes long.
 Data: <@[ {&#158;      {&#158;   > 40 5B 07 7B 9E 01 00 00 90 1A 07 7B 9E 01 00 00 
{277} normal block at 0x0000019E7B076450, 16 bytes long.
 Data: < i {&#158;           > 80 69 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019E7B075FA0, 16 bytes long.
 Data: <Xi {&#158;           > 58 69 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019E7B070D10, 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 0x0000019E7B075A50, 16 bytes long.
 Data: <0i {&#158;           > 30 69 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E7B071970, 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 0x0000019E7B075CD0, 16 bytes long.
 Data: <xh {&#158;           > 78 68 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019E7B076090, 16 bytes long.
 Data: <Ph {&#158;           > 50 68 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019E7B0760E0, 16 bytes long.
 Data: <(h {&#158;           > 28 68 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019E7B075BE0, 16 bytes long.
 Data: < h {&#158;           > 00 68 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E7B075F50, 16 bytes long.
 Data: <&#216;g {&#158;           > D8 67 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E7B075F00, 16 bytes long.
 Data: <&#176;g {&#158;           > B0 67 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E7B076040, 16 bytes long.
 Data: < Q {&#158;           > 20 51 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019E7B075120, 40 bytes long.
 Data: <@` {&#158;    9&#225;|&#158;   > 40 60 07 7B 9E 01 00 00 80 39 E1 7C 9E 01 00 00 
{263} normal block at 0x0000019E7B075820, 16 bytes long.
 Data: < g {&#158;           > 90 67 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E7B0765E0, 16 bytes long.
 Data: <hg {&#158;           > 68 67 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019E7B071250, 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 0x0000019E7B076630, 16 bytes long.
 Data: <@g {&#158;           > 40 67 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E7B076740, 992 bytes long.
 Data: <0f {&#158;   P  {&#158;   > 30 66 07 7B 9E 01 00 00 50 12 07 7B 9E 01 00 00 
{95} normal block at 0x0000019E7B071310, 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 0x0000019E7B06D090, 16 bytes long.
 Data: <&#160;M {&#158;           > A0 4D 07 7B 9E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019E7B074DA0, 40 bytes long.
 Data: < &#208; {&#158;      {&#158;   > 90 D0 06 7B 9E 01 00 00 10 13 07 7B 9E 01 00 00 
{72} normal block at 0x0000019E7B06D130, 16 bytes long.
 Data: < &#234;&#236; &#246;           > 80 EA EC 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019E7B06DCC0, 16 bytes long.
 Data: <@&#233;&#236; &#246;           > 40 E9 EC 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019E7B06D680, 16 bytes long.
 Data: <&#248;W&#233; &#246;           > F8 57 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019E7B06D860, 16 bytes long.
 Data: <&#216;W&#233; &#246;           > D8 57 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019E7B06DBD0, 16 bytes long.
 Data: <P &#233; &#246;           > 50 04 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019E7B06D810, 16 bytes long.
 Data: <0 &#233; &#246;           > 30 04 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019E7B06DD10, 16 bytes long.
 Data: <&#224; &#233; &#246;           > E0 02 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019E7B06DAE0, 16 bytes long.
 Data: <  &#233; &#246;           > 10 04 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019E7B06CFF0, 16 bytes long.
 Data: <p &#233; &#246;           > 70 04 E9 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E7B06DB30, 16 bytes long.
 Data: < &#192;&#231; &#246;           > 18 C0 E7 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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