Task 38640000

Name tnks2_A04_A22_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND4432_0
Workunit 31587454
Created 1 May 2026, 5:27:25 UTC
Sent 1 May 2026, 5:27:31 UTC
Report deadline 6 May 2026, 5:27:31 UTC
Received 1 May 2026, 12:48:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 2 hours 28 min 20 sec
CPU time 2 hours 28 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 550.78 MB
Peak swap size 12.75 GB
Peak disk usage 3.47 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:21:07 (28876): wrapper (7.9.26016): starting
06:21:07 (28876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A22_0.pdb
QB_A04_A22_0.xml
QB_A04_A22.inpcrd
QB_A04_A22_input.yaml
QB_A04_A22.pdb
QB_A04_A22.prmtop
QB_A04_A22_sys.xml
run.bat
run.sh
06:21:08 (28876): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:08 (28876): 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\32\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\32\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
08:47:17 (28876): C:/Windows/system32/cmd.exe exited; CPU time 8900.375000
08:47:17 (28876): 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: 165187791 bytes.
Dumping objects ->
{3835195} normal block at 0x000001ED88E64550, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001ED88E64470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000001ED88E644E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835162} normal block at 0x000001ED88E641D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x000001ED88E64160, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835120} normal block at 0x000001ED8B1496A0, 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) : {3835107} normal block at 0x000001ED88E5C890, 8 bytes long.
 Data: <  &#215; &#237;   > 00 00 D7 88 ED 01 00 00 
{3833959} normal block at 0x000001ED88E5C7F0, 8 bytes long.
 Data: <&#160;  &#139;&#237;   > A0 10 1D 8B ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001ED88E50460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ED88E58080, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001ED88E64CB0, 16 bytes long.
 Data: <&#184;]&#230; &#237;           > B8 5D E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED88E64EE0, 16 bytes long.
 Data: < ]&#230; &#237;           > 90 5D E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ED88E60B70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001ED88E65700, 16 bytes long.
 Data: <h]&#230; &#237;           > 68 5D E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED88E656B0, 16 bytes long.
 Data: <@]&#230; &#237;           > 40 5D E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED88E64E40, 16 bytes long.
 Data: < ]&#230; &#237;           > 18 5D E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED88E652F0, 16 bytes long.
 Data: <&#240;\&#230; &#237;           > F0 5C E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED88E64240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001ED88E64D00, 16 bytes long.
 Data: <(&#235;&#228; &#237;           > 28 EB E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ED88E60B10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001ED88E64D50, 16 bytes long.
 Data: < &#235;&#228; &#237;           > 00 EB E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED88E64BC0, 16 bytes long.
 Data: <&#216;&#234;&#228; &#237;           > D8 EA E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED88E65890, 16 bytes long.
 Data: <&#176;&#234;&#228; &#237;           > B0 EA E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED88E65570, 16 bytes long.
 Data: < &#234;&#228; &#237;           > 88 EA E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED88E65250, 16 bytes long.
 Data: <`&#234;&#228; &#237;           > 60 EA E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ED88E654D0, 16 bytes long.
 Data: <8&#234;&#228; &#237;           > 38 EA E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED88E60330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001ED88E65660, 16 bytes long.
 Data: < &#234;&#228; &#237;           > 10 EA E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED88E4EA10, 320 bytes long.
 Data: <`V&#230; &#237;   0 &#230; &#237;   > 60 56 E6 88 ED 01 00 00 30 03 E6 88 ED 01 00 00 
{275} normal block at 0x000001ED88E64C10, 16 bytes long.
 Data: <&#208;\&#230; &#237;           > D0 5C E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED88E65480, 16 bytes long.
 Data: <&#168;\&#230; &#237;           > A8 5C E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED88E60750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001ED88E64B70, 16 bytes long.
 Data: < \&#230; &#237;           > 80 5C E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED88E60990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001ED88E65A20, 16 bytes long.
 Data: <&#200;[&#230; &#237;           > C8 5B E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED88E64AD0, 16 bytes long.
 Data: <&#160;[&#230; &#237;           > A0 5B E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED88E64DF0, 16 bytes long.
 Data: <x[&#230; &#237;           > 78 5B E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED88E65430, 16 bytes long.
 Data: <P[&#230; &#237;           > 50 5B E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED88E65340, 16 bytes long.
 Data: <([&#230; &#237;           > 28 5B E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED88E64DA0, 16 bytes long.
 Data: < [&#230; &#237;           > 00 5B E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED88E64E90, 16 bytes long.
 Data: <&#176;B&#230; &#237;           > B0 42 E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ED88E642B0, 40 bytes long.
 Data: < N&#230; &#237;   &#160;&#150; &#139;&#237;   > 90 4E E6 88 ED 01 00 00 A0 96 14 8B ED 01 00 00 
{261} normal block at 0x000001ED88E653E0, 16 bytes long.
 Data: <&#224;Z&#230; &#237;           > E0 5A E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED88E659D0, 16 bytes long.
 Data: <&#184;Z&#230; &#237;           > B8 5A E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ED88E60870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001ED88E65390, 16 bytes long.
 Data: < Z&#230; &#237;           > 90 5A E6 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ED88E65A90, 992 bytes long.
 Data: < S&#230; &#237;   p &#230; &#237;   > 90 53 E6 88 ED 01 00 00 70 08 E6 88 ED 01 00 00 
{93} normal block at 0x000001ED88E60630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001ED88E5CDE0, 16 bytes long.
 Data: <&#224;&#192;&#228; &#237;           > E0 C0 E4 88 ED 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001ED88E4C0E0, 40 bytes long.
 Data: <&#224;&#205;&#229; &#237;   0 &#230; &#237;   > E0 CD E5 88 ED 01 00 00 30 06 E6 88 ED 01 00 00 
{70} normal block at 0x000001ED88E5D060, 16 bytes long.
 Data: < &#234;)&#238;&#247;           > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED88E5D0B0, 16 bytes long.
 Data: <@&#233;)&#238;&#247;           > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED88E5C7A0, 16 bytes long.
 Data: <&#248;W&&#238;&#247;           > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED88E5CBB0, 16 bytes long.
 Data: <&#216;W&&#238;&#247;           > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED88E5C980, 16 bytes long.
 Data: <P &&#238;&#247;           > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED88E5CD40, 16 bytes long.
 Data: <0 &&#238;&#247;           > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED88E5CCF0, 16 bytes long.
 Data: <&#224; &&#238;&#247;           > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED88E5CF20, 16 bytes long.
 Data: <  &&#238;&#247;           > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED88E5C750, 16 bytes long.
 Data: <p &&#238;&#247;           > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ED88E5D010, 16 bytes long.
 Data: < &#192;$&#238;&#247;           > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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