Task 38644532

Name shp2_A16_A13_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND6871_0
Workunit 31590050
Created 8 May 2026, 20:58:45 UTC
Sent 8 May 2026, 20:58:51 UTC
Report deadline 13 May 2026, 20:58:51 UTC
Received 9 May 2026, 8:21:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648105
Run time 10 hours 38 min 6 sec
CPU time 10 hours 35 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 855.26 MB
Peak swap size 3.22 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:23:36 (13844): wrapper (7.9.26016): starting
17:23:36 (13844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
17:23:55 (13844): Library/usr/bin/tar.exe exited; CPU time 0.125000
17:23:55 (13844): 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
04:21:31 (13844): C:/Windows/system32/cmd.exe exited; CPU time 38132.328125
04:21:31 (13844): 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: 885234077 bytes.
Dumping objects ->
{3835279} normal block at 0x000002401F58E000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x000002401F58DA50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x000002401F58D820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x000002401F58E150, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002401F58D900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000002402106A230, 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) : {3835191} normal block at 0x000002401F55C0F0, 8 bytes long.
 Data: <   !@   > 00 00 18 21 40 02 00 00 
{3833989} normal block at 0x000002401F55C0A0, 8 bytes long.
 Data: <&#176;  !@   > B0 8F 0C 21 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000002401F563330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002401F558E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x000002401F569430, 16 bytes long.
 Data: <&#216;&#165;V @           > D8 A5 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002401F569660, 16 bytes long.
 Data: <&#176;&#165;V @           > B0 A5 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002401F561850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x000002401F5693E0, 16 bytes long.
 Data: < &#165;V @           > 88 A5 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002401F569610, 16 bytes long.
 Data: <`&#165;V @           > 60 A5 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002401F569F70, 16 bytes long.
 Data: <8&#165;V @           > 38 A5 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002401F5697F0, 16 bytes long.
 Data: < &#165;V @           > 10 A5 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002401F562100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x000002401F569570, 16 bytes long.
 Data: < &#172;U @           > 08 AC 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002401F5617F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x000002401F569E30, 16 bytes long.
 Data: <&#224;&#171;U @           > E0 AB 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002401F569930, 16 bytes long.
 Data: <&#184;&#171;U @           > B8 AB 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002401F56A150, 16 bytes long.
 Data: < &#171;U @           > 90 AB 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002401F5698E0, 16 bytes long.
 Data: <h&#171;U @           > 68 AB 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002401F569FC0, 16 bytes long.
 Data: <@&#171;U @           > 40 AB 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002401F5697A0, 16 bytes long.
 Data: < &#171;U @           > 18 AB 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002401F561190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x000002401F569C00, 16 bytes long.
 Data: <&#240;&#170;U @           > F0 AA 55 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002401F55AAF0, 320 bytes long.
 Data: < &#156;V @     V @   > 00 9C 56 1F 40 02 00 00 90 11 56 1F 40 02 00 00 
{290} normal block at 0x000002401F569DE0, 16 bytes long.
 Data: <&#240;&#164;V @           > F0 A4 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002401F5692F0, 16 bytes long.
 Data: <&#200;&#164;V @           > C8 A4 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002401F561670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x000002401F5696B0, 16 bytes long.
 Data: <&#160;&#164;V @           > A0 A4 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002401F561550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x000002401F569E80, 16 bytes long.
 Data: <&#232;&#163;V @           > E8 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002401F569890, 16 bytes long.
 Data: <&#192;&#163;V @           > C0 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002401F569D90, 16 bytes long.
 Data: < &#163;V @           > 98 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002401F569D40, 16 bytes long.
 Data: <p&#163;V @           > 70 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002401F569B60, 16 bytes long.
 Data: <H&#163;V @           > 48 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002401F569CF0, 16 bytes long.
 Data: < &#163;V @           > 20 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002401F5699D0, 16 bytes long.
 Data: <&#176; V @           > B0 1F 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002401F561FB0, 40 bytes long.
 Data: <&#208; V @   0&#162; !@   > D0 99 56 1F 40 02 00 00 30 A2 06 21 40 02 00 00 
{276} normal block at 0x000002401F569390, 16 bytes long.
 Data: < &#163;V @           > 00 A3 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002401F569340, 16 bytes long.
 Data: <&#216;&#162;V @           > D8 A2 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002401F561430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x000002401F569CA0, 16 bytes long.
 Data: <&#176;&#162;V @           > B0 A2 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002401F56A2B0, 992 bytes long.
 Data: <&#160;&#156;V @   0 V @   > A0 9C 56 1F 40 02 00 00 30 14 56 1F 40 02 00 00 
{108} normal block at 0x000002401F561130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x000002401F55C8C0, 16 bytes long.
 Data: <  V @           > 10 1D 56 1F 40 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002401F561D10, 40 bytes long.
 Data: <&#192;&#200;U @   0 V @   > C0 C8 55 1F 40 02 00 00 30 11 56 1F 40 02 00 00 
{85} normal block at 0x000002401F55CD70, 16 bytes long.
 Data: < &#234;&#193;N&#247;           > 80 EA C1 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002401F55CA50, 16 bytes long.
 Data: <@&#233;&#193;N&#247;           > 40 E9 C1 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002401F55C640, 16 bytes long.
 Data: <&#248;W&#190;N&#247;           > F8 57 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002401F55C9B0, 16 bytes long.
 Data: <&#216;W&#190;N&#247;           > D8 57 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002401F55C5F0, 16 bytes long.
 Data: <P &#190;N&#247;           > 50 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002401F55C6E0, 16 bytes long.
 Data: <0 &#190;N&#247;           > 30 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002401F55C7D0, 16 bytes long.
 Data: <&#224; &#190;N&#247;           > E0 02 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002401F55BEC0, 16 bytes long.
 Data: <  &#190;N&#247;           > 10 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002401F55CA00, 16 bytes long.
 Data: <p &#190;N&#247;           > 70 04 BE 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002401F55C280, 16 bytes long.
 Data: < &#192;&#188;N&#247;           > 18 C0 BC 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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