Task 38613565

Name tnks2_A01_A11_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND5664_0
Workunit 31566024
Created 16 Apr 2026, 21:55:04 UTC
Sent 16 Apr 2026, 21:55:10 UTC
Report deadline 21 Apr 2026, 21:55:10 UTC
Received 17 Apr 2026, 2:58:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 4 hours 34 min 2 sec
CPU time 4 hours 32 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.82 MB
Peak swap size 6.62 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:25:03 (42552): wrapper (7.9.26016): starting
18:25:03 (42552): 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
18:25:04 (42552): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:25:04 (42552): 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\0\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\0\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
22:58:07 (42552): C:/Windows/system32/cmd.exe exited; CPU time 16362.453125
22:58:07 (42552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 253857655 bytes.
Dumping objects ->
{3835316} normal block at 0x0000016556E33F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000165550655C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000016555065550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000016555065400, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000016555065320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000016556DD6C20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001655505C040, 201 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) : {3835227} normal block at 0x000001655505D590, 8 bytes long.
 Data: <  NUe   > 00 00 4E 55 65 01 00 00 
{3834584} normal block at 0x000001655505C370, 201 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001655505E2B0, 8 bytes long.
 Data: <P&#230;&#194;Ve   > 50 E6 C2 56 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000016555051260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016555051D30, 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 0x00000165550660C0, 16 bytes long.
 Data: <&#184;m Ue           > B8 6D 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016555065DF0, 16 bytes long.
 Data: < m Ue           > 90 6D 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001655505F7D0, 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 0x0000016555065CB0, 16 bytes long.
 Data: <hm Ue           > 68 6D 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016555066430, 16 bytes long.
 Data: <@m Ue           > 40 6D 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016555066070, 16 bytes long.
 Data: < m Ue           > 18 6D 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000165550662A0, 16 bytes long.
 Data: <&#240;l Ue           > F0 6C 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016555065080, 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 0x0000016555066200, 16 bytes long.
 Data: <&#200;&#244; Ue           > C8 F4 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001655505FF50, 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 0x0000016555065E40, 16 bytes long.
 Data: <&#160;&#244; Ue           > A0 F4 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016555066660, 16 bytes long.
 Data: <x&#244; Ue           > 78 F4 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016555065DA0, 16 bytes long.
 Data: <P&#244; Ue           > 50 F4 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016555065F30, 16 bytes long.
 Data: <(&#244; Ue           > 28 F4 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016555066520, 16 bytes long.
 Data: < &#244; Ue           > 00 F4 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016555065E90, 16 bytes long.
 Data: <&#216;&#243; Ue           > D8 F3 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001655505FFB0, 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 0x00000165550663E0, 16 bytes long.
 Data: <&#176;&#243; Ue           > B0 F3 04 55 65 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001655504F3B0, 320 bytes long.
 Data: <&#224;c Ue   &#176;&#255; Ue   > E0 63 06 55 65 01 00 00 B0 FF 05 55 65 01 00 00 
{275} normal block at 0x0000016555065C60, 16 bytes long.
 Data: <&#208;l Ue           > D0 6C 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000165550668E0, 16 bytes long.
 Data: <&#168;l Ue           > A8 6C 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000165550603D0, 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 0x00000165550667A0, 16 bytes long.
 Data: < l Ue           > 80 6C 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001655505FCB0, 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 0x0000016555066020, 16 bytes long.
 Data: <&#200;k Ue           > C8 6B 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000165550667F0, 16 bytes long.
 Data: <&#160;k Ue           > A0 6B 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165550661B0, 16 bytes long.
 Data: <xk Ue           > 78 6B 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016555066750, 16 bytes long.
 Data: <Pk Ue           > 50 6B 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016555065B70, 16 bytes long.
 Data: <(k Ue           > 28 6B 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016555065C10, 16 bytes long.
 Data: < k Ue           > 00 6B 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016555065F80, 16 bytes long.
 Data: <0O Ue           > 30 4F 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016555064F30, 40 bytes long.
 Data: < _ Ue    l&#221;Ve   > 80 5F 06 55 65 01 00 00 20 6C DD 56 65 01 00 00 
{261} normal block at 0x0000016555065D00, 16 bytes long.
 Data: <&#224;j Ue           > E0 6A 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016555066840, 16 bytes long.
 Data: <&#184;j Ue           > B8 6A 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001655505FE90, 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 0x0000016555066250, 16 bytes long.
 Data: < j Ue           > 90 6A 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000016555066A90, 992 bytes long.
 Data: <Pb Ue    &#254; Ue   > 50 62 06 55 65 01 00 00 90 FE 05 55 65 01 00 00 
{93} normal block at 0x000001655505FBF0, 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 0x000001655505DAE0, 16 bytes long.
 Data: <P  Ue           > 50 0F 06 55 65 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000016555060F50, 40 bytes long.
 Data: <&#224;&#218; Ue   &#240;&#251; Ue   > E0 DA 05 55 65 01 00 00 F0 FB 05 55 65 01 00 00 
{70} normal block at 0x000001655505DA40, 16 bytes long.
 Data: < &#234;&#170;&#248;&#247;           > 80 EA AA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001655505DE00, 16 bytes long.
 Data: <@&#233;&#170;&#248;&#247;           > 40 E9 AA F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001655505E260, 16 bytes long.
 Data: <&#248;W&#167;&#248;&#247;           > F8 57 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001655505D400, 16 bytes long.
 Data: <&#216;W&#167;&#248;&#247;           > D8 57 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001655505E120, 16 bytes long.
 Data: <P &#167;&#248;&#247;           > 50 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001655505E0D0, 16 bytes long.
 Data: <0 &#167;&#248;&#247;           > 30 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001655505D540, 16 bytes long.
 Data: <&#224; &#167;&#248;&#247;           > E0 02 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001655505D770, 16 bytes long.
 Data: <  &#167;&#248;&#247;           > 10 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001655505E030, 16 bytes long.
 Data: <p &#167;&#248;&#247;           > 70 04 A7 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001655505DB30, 16 bytes long.
 Data: < &#192;&#165;&#248;&#247;           > 18 C0 A5 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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