Task 38612471

Name tnks2_A07_A09_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND1515_0
Workunit 31565078
Created 16 Apr 2026, 7:40:26 UTC
Sent 16 Apr 2026, 7:40:37 UTC
Report deadline 21 Apr 2026, 7:40:37 UTC
Received 16 Apr 2026, 18:00:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650793
Run time 4 hours 54 min 20 sec
CPU time 4 hours 54 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,278.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 587.88 MB
Peak swap size 24.68 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:00:21 (1492): wrapper (7.9.26016): starting
16:00:21 (1492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A09_0.pdb
QB_A07_A09_0.xml
QB_A07_A09.inpcrd
QB_A07_A09_input.yaml
QB_A07_A09.pdb
QB_A07_A09.prmtop
QB_A07_A09_sys.xml
run.bat
run.sh
16:00:22 (1492): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:00:22 (1492): 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
19:59:47 (1492): C:/Windows/system32/cmd.exe exited; CPU time 17660.937500
19:59:47 (1492): 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: 144374445 bytes.
Dumping objects ->
{3835302} normal block at 0x0000019D3C4F3AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000019D3C4F3DC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000019D3C4F3650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x0000019D3C4F3F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x0000019D3C4F3110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x0000019D3C409B30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000019D3A711870, 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) : {3835213} normal block at 0x0000019D3A694A30, 8 bytes long.
 Data: <  [:    > 00 00 5B 3A 9D 01 00 00 
{3834565} normal block at 0x0000019D3A711600, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000019D3A6949E0, 8 bytes long.
 Data: <&#240;&#232;6<    > F0 E8 36 3C 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000019D3A69D920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019D3A699B90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000019D3A69EAF0, 16 bytes long.
 Data: <&#216; j:            > D8 0B 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019D3A69F1D0, 16 bytes long.
 Data: <&#176; j:            > B0 0B 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019D3A699E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000019D3A69EFF0, 16 bytes long.
 Data: <  j:            > 88 0B 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019D3A69EEB0, 16 bytes long.
 Data: <` j:            > 60 0B 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019D3A69F540, 16 bytes long.
 Data: <8 j:            > 38 0B 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019D3A69F310, 16 bytes long.
 Data: <  j:            > 10 0B 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019D3A698C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000019D3A69EE10, 16 bytes long.
 Data: <(&#155;i:            > 28 9B 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019D3A69AAF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000019D3A69F450, 16 bytes long.
 Data: < &#155;i:            > 00 9B 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019D3A69F4F0, 16 bytes long.
 Data: <&#216;&#154;i:            > D8 9A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019D3A69EAA0, 16 bytes long.
 Data: <&#176;&#154;i:            > B0 9A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019D3A69E780, 16 bytes long.
 Data: < &#154;i:            > 88 9A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019D3A69EFA0, 16 bytes long.
 Data: <`&#154;i:            > 60 9A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019D3A69EF50, 16 bytes long.
 Data: <8&#154;i:            > 38 9A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019D3A69A310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000019D3A69F2C0, 16 bytes long.
 Data: < &#154;i:            > 10 9A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019D3A699A10, 320 bytes long.
 Data: <&#192;&#242;i:     &#163;i:    > C0 F2 69 3A 9D 01 00 00 10 A3 69 3A 9D 01 00 00 
{269} normal block at 0x0000019D3A69EA50, 16 bytes long.
 Data: <&#240; j:            > F0 0A 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019D3A69E9B0, 16 bytes long.
 Data: <&#200; j:            > C8 0A 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019D3A69A0D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000019D3A69F180, 16 bytes long.
 Data: <&#160; j:            > A0 0A 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019D3A699D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000019D3A69F5E0, 16 bytes long.
 Data: <&#232;	j:            > E8 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019D3A69F0E0, 16 bytes long.
 Data: <&#192;	j:            > C0 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019D3A69ED70, 16 bytes long.
 Data: < 	j:            > 98 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019D3A69EC30, 16 bytes long.
 Data: <p	j:            > 70 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019D3A69F400, 16 bytes long.
 Data: <H	j:            > 48 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019D3A69F4A0, 16 bytes long.
 Data: < 	j:            > 20 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019D3A69EF00, 16 bytes long.
 Data: <&#240; i:            > F0 88 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019D3A6988F0, 40 bytes long.
 Data: < &#239;i:    0&#155;@<    > 00 EF 69 3A 9D 01 00 00 30 9B 40 3C 9D 01 00 00 
{255} normal block at 0x0000019D3A69E8C0, 16 bytes long.
 Data: < 	j:            > 00 09 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019D3A69E7D0, 16 bytes long.
 Data: <&#216; j:            > D8 08 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019D3A69A370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000019D3A69E730, 16 bytes long.
 Data: <&#176; j:            > B0 08 6A 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000019D3A6A08B0, 992 bytes long.
 Data: <0&#231;i:    p&#163;i:    > 30 E7 69 3A 9D 01 00 00 70 A3 69 3A 9D 01 00 00 
{87} normal block at 0x0000019D3A69A5B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000019D3A6951B0, 16 bytes long.
 Data: <@&#138;i:            > 40 8A 69 3A 9D 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000019D3A698A40, 40 bytes long.
 Data: <&#176;Qi:    &#176;&#165;i:    > B0 51 69 3A 9D 01 00 00 B0 A5 69 3A 9D 01 00 00 
{64} normal block at 0x0000019D3A695570, 16 bytes long.
 Data: < &#234; x&#246;           > 80 EA 19 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019D3A695390, 16 bytes long.
 Data: <@&#233; x&#246;           > 40 E9 19 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019D3A695890, 16 bytes long.
 Data: <&#248;W x&#246;           > F8 57 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019D3A694F30, 16 bytes long.
 Data: <&#216;W x&#246;           > D8 57 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019D3A6954D0, 16 bytes long.
 Data: <P  x&#246;           > 50 04 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019D3A695160, 16 bytes long.
 Data: <0  x&#246;           > 30 04 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019D3A695840, 16 bytes long.
 Data: <&#224;  x&#246;           > E0 02 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019D3A694EE0, 16 bytes long.
 Data: <   x&#246;           > 10 04 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019D3A695660, 16 bytes long.
 Data: <p  x&#246;           > 70 04 16 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019D3A6957F0, 16 bytes long.
 Data: < &#192; x&#246;           > 18 C0 14 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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