Task 38639917

Name tnks2_A23_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND5736_0
Workunit 31587388
Created 1 May 2026, 4:00:24 UTC
Sent 1 May 2026, 4:00:34 UTC
Report deadline 6 May 2026, 4:00:34 UTC
Received 1 May 2026, 11:38:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 2 min 2 sec
CPU time 1 hours 39 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 563.78 MB
Peak swap size 9.74 GB
Peak disk usage 4.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:36:23 (22052): wrapper (7.9.26016): starting
05:36:23 (22052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A16_0.pdb
QB_A23_A16_0.xml
QB_A23_A16.inpcrd
QB_A23_A16_input.yaml
QB_A23_A16.pdb
QB_A23_A16.prmtop
QB_A23_A16_sys.xml
run.bat
run.sh
05:36:24 (22052): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:36:24 (22052): 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\40\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\40\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
07:37:51 (22052): C:/Windows/system32/cmd.exe exited; CPU time 5959.093750
07:37:51 (22052): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 145191529 bytes.
Dumping objects ->
{3835547} normal block at 0x000001E118806E60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001E118806DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001E118806F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001E118806D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001E118806FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001E11A69B210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001E11A6B0470, 102 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) : {3835458} normal block at 0x000001E1187FF140, 8 bytes long.
 Data: <  &#235; &#225;   > 00 00 EB 18 E1 01 00 00 
{3834685} normal block at 0x000001E11A6B0680, 102 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 0x000001E1187FF370, 8 bytes long.
 Data: < &#224;~ &#225;   > 00 E0 7E 18 E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E1187F1E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E1187F3110, 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 0x000001E118807B10, 16 bytes long.
 Data: <&#168;&#131;  &#225;           > A8 83 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E118807520, 16 bytes long.
 Data: < &#131;  &#225;           > 80 83 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E118801610, 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 0x000001E118807430, 16 bytes long.
 Data: <X&#131;  &#225;           > 58 83 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E118807A70, 16 bytes long.
 Data: <0&#131;  &#225;           > 30 83 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E118807A20, 16 bytes long.
 Data: < &#131;  &#225;           > 08 83 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E118807ED0, 16 bytes long.
 Data: <&#224;&#130;  &#225;           > E0 82 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E118806ED0, 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 0x000001E1188077A0, 16 bytes long.
 Data: <h   &#225;           > 68 11 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E118800D70, 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 0x000001E118807E30, 16 bytes long.
 Data: <@   &#225;           > 40 11 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E1188075C0, 16 bytes long.
 Data: <    &#225;           > 18 11 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E118807480, 16 bytes long.
 Data: <&#240;   &#225;           > F0 10 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E118807200, 16 bytes long.
 Data: <&#200;   &#225;           > C8 10 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E118807840, 16 bytes long.
 Data: <&#160;   &#225;           > A0 10 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E118807980, 16 bytes long.
 Data: <x   &#225;           > 78 10 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E118800BF0, 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 0x000001E118807D90, 16 bytes long.
 Data: <P   &#225;           > 50 10 7F 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E1187F1050, 320 bytes long.
 Data: < }  &#225;   &#240;   &#225;   > 90 7D 80 18 E1 01 00 00 F0 0B 80 18 E1 01 00 00 
{277} normal block at 0x000001E1188077F0, 16 bytes long.
 Data: <&#192;&#130;  &#225;           > C0 82 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E118807930, 16 bytes long.
 Data: < &#130;  &#225;           > 98 82 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E1188015B0, 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 0x000001E1188076B0, 16 bytes long.
 Data: <p&#130;  &#225;           > 70 82 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E118800D10, 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 0x000001E118807AC0, 16 bytes long.
 Data: <&#184;   &#225;           > B8 81 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E118807160, 16 bytes long.
 Data: <    &#225;           > 90 81 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E118807110, 16 bytes long.
 Data: <h   &#225;           > 68 81 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E1188078E0, 16 bytes long.
 Data: <@   &#225;           > 40 81 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E1188074D0, 16 bytes long.
 Data: <    &#225;           > 18 81 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E1188072A0, 16 bytes long.
 Data: <&#240;   &#225;           > F0 80 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E118807C00, 16 bytes long.
 Data: < i  &#225;           > 20 69 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E118806920, 40 bytes long.
 Data: < |  &#225;    &#178;i &#225;   > 00 7C 80 18 E1 01 00 00 10 B2 69 1A E1 01 00 00 
{263} normal block at 0x000001E118807CF0, 16 bytes long.
 Data: <&#208;   &#225;           > D0 80 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E118807890, 16 bytes long.
 Data: <&#168;   &#225;           > A8 80 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E118801370, 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 0x000001E1188072F0, 16 bytes long.
 Data: <    &#225;           > 80 80 80 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E118808080, 992 bytes long.
 Data: <&#240;r  &#225;   p   &#225;   > F0 72 80 18 E1 01 00 00 70 13 80 18 E1 01 00 00 
{95} normal block at 0x000001E118800E30, 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 0x000001E1187FF1E0, 16 bytes long.
 Data: <&#240;&#219;~ &#225;           > F0 DB 7E 18 E1 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E1187EDBF0, 40 bytes long.
 Data: <&#224;&#241;  &#225;   0   &#225;   > E0 F1 7F 18 E1 01 00 00 30 0E 80 18 E1 01 00 00 
{72} normal block at 0x000001E1187FF280, 16 bytes long.
 Data: < &#234;9V&#246;           > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E1187FF3C0, 16 bytes long.
 Data: <@&#233;9V&#246;           > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E1187FF050, 16 bytes long.
 Data: <&#248;W6V&#246;           > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E1187FE8D0, 16 bytes long.
 Data: <&#216;W6V&#246;           > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E1187FECE0, 16 bytes long.
 Data: <P 6V&#246;           > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E1187FEF60, 16 bytes long.
 Data: <0 6V&#246;           > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E1187FEF10, 16 bytes long.
 Data: <&#224; 6V&#246;           > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E1187FF5F0, 16 bytes long.
 Data: <  6V&#246;           > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E1187FF6E0, 16 bytes long.
 Data: <p 6V&#246;           > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E1187FE9C0, 16 bytes long.
 Data: < &#192;4V&#246;           > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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