Task 38641905

Name tnks2_A01_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND7897_0
Workunit 31588973
Created 3 May 2026, 13:14:09 UTC
Sent 3 May 2026, 13:14:12 UTC
Report deadline 8 May 2026, 13:14:12 UTC
Received 7 May 2026, 6:33:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 3 hours 22 min 38 sec
CPU time 3 hours 13 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 518.48 MB
Peak swap size 3.59 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:11:39 (21272): wrapper (7.9.26016): starting
05:11:39 (21272): 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
05:11:40 (21272): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:11:40 (21272): 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 'D:\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 'D:\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
08:33:04 (21272): C:/Windows/system32/cmd.exe exited; CPU time 11619.078125
08:33:04 (21272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 162556109 bytes.
Dumping objects ->
{3835347} normal block at 0x0000010747990840, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835336} normal block at 0x0000010745D74D90, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x0000010745D74D20, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835314} normal block at 0x0000010745D74CB0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835303} normal block at 0x0000010745D74C40, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835272} normal block at 0x0000010747A07E80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x0000010747A1BD20, 100 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) : {3835258} normal block at 0x0000010745D6D930, 8 bytes long.
 Data: <  ;F    > 00 00 3B 46 07 01 00 00 
{3834596} normal block at 0x0000010747A1CF40, 100 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 0x0000010745D6DCA0, 8 bytes long.
 Data: <P&#215;&#213;E    > 50 D7 D5 45 07 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000010745D61540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000010745D61DE0, 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 0x0000010745D75AC0, 16 bytes long.
 Data: <&#184;g&#215;E            > B8 67 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000010745D759D0, 16 bytes long.
 Data: < g&#215;E            > 90 67 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000010745D717E0, 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 0x0000010745D76330, 16 bytes long.
 Data: <hg&#215;E            > 68 67 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000010745D757A0, 16 bytes long.
 Data: <@g&#215;E            > 40 67 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000010745D763D0, 16 bytes long.
 Data: < g&#215;E            > 18 67 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000010745D761A0, 16 bytes long.
 Data: <&#240;f&#215;E            > F0 66 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000010745D74A10, 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 0x0000010745D75FC0, 16 bytes long.
 Data: <&#232; &#215;E            > E8 08 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000010745D71600, 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 0x0000010745D75ED0, 16 bytes long.
 Data: <&#192; &#215;E            > C0 08 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000010745D761F0, 16 bytes long.
 Data: <  &#215;E            > 98 08 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000010745D76290, 16 bytes long.
 Data: <p &#215;E            > 70 08 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000010745D75B60, 16 bytes long.
 Data: <H &#215;E            > 48 08 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000010745D75CA0, 16 bytes long.
 Data: <  &#215;E            > 20 08 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000010745D75980, 16 bytes long.
 Data: <&#248; &#215;E            > F8 07 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000010745D70E20, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x0000010745D75F70, 16 bytes long.
 Data: <&#208; &#215;E            > D0 07 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000010745D707D0, 320 bytes long.
 Data: <p_&#215;E      &#215;E    > 70 5F D7 45 07 01 00 00 20 0E D7 45 07 01 00 00 
{275} normal block at 0x0000010745D75DE0, 16 bytes long.
 Data: <&#208;f&#215;E            > D0 66 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000010745D75930, 16 bytes long.
 Data: <&#168;f&#215;E            > A8 66 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000010745D71360, 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 0x0000010745D75660, 16 bytes long.
 Data: < f&#215;E            > 80 66 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000010745D715A0, 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 0x0000010745D758E0, 16 bytes long.
 Data: <&#200;e&#215;E            > C8 65 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000010745D75610, 16 bytes long.
 Data: <&#160;e&#215;E            > A0 65 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000010745D75B10, 16 bytes long.
 Data: <xe&#215;E            > 78 65 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000010745D75E80, 16 bytes long.
 Data: <Pe&#215;E            > 50 65 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000010745D75D40, 16 bytes long.
 Data: <(e&#215;E            > 28 65 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000010745D75750, 16 bytes long.
 Data: < e&#215;E            > 00 65 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000010745D75840, 16 bytes long.
 Data: <&#160;I&#215;E            > A0 49 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000010745D749A0, 40 bytes long.
 Data: <@X&#215;E     ~&#160;G    > 40 58 D7 45 07 01 00 00 80 7E A0 47 07 01 00 00 
{261} normal block at 0x0000010745D75570, 16 bytes long.
 Data: <&#224;d&#215;E            > E0 64 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000010745D75F20, 16 bytes long.
 Data: <&#184;d&#215;E            > B8 64 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000010745D70FA0, 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 0x0000010745D75520, 16 bytes long.
 Data: < d&#215;E            > 90 64 D7 45 07 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000010745D76490, 992 bytes long.
 Data: < U&#215;E    &#160; &#215;E    > 20 55 D7 45 07 01 00 00 A0 0F D7 45 07 01 00 00 
{93} normal block at 0x0000010745D71300, 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 0x0000010745D6DB60, 16 bytes long.
 Data: <&#208;&#228;&#213;E            > D0 E4 D5 45 07 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000010745D5E4D0, 40 bytes long.
 Data: <`&#219;&#214;E      &#215;E    > 60 DB D6 45 07 01 00 00 00 13 D7 45 07 01 00 00 
{70} normal block at 0x0000010745D6D3E0, 16 bytes long.
 Data: < &#234;&#225;y&#247;           > 80 EA E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000010745D6D340, 16 bytes long.
 Data: <@&#233;&#225;y&#247;           > 40 E9 E1 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000010745D6DE30, 16 bytes long.
 Data: <&#248;W&#222;y&#247;           > F8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000010745D6D250, 16 bytes long.
 Data: <&#216;W&#222;y&#247;           > D8 57 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000010745D6D750, 16 bytes long.
 Data: <P &#222;y&#247;           > 50 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000010745D6D520, 16 bytes long.
 Data: <0 &#222;y&#247;           > 30 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000010745D6D570, 16 bytes long.
 Data: <&#224; &#222;y&#247;           > E0 02 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000010745D6D840, 16 bytes long.
 Data: <  &#222;y&#247;           > 10 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000010745D6DCF0, 16 bytes long.
 Data: <p &#222;y&#247;           > 70 04 DE 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000010745D6D980, 16 bytes long.
 Data: < &#192;&#220;y&#247;           > 18 C0 DC 79 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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