Task 38645169

Name shp2_A26_A17_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND1289_0
Workunit 31590201
Created 13 May 2026, 18:32:13 UTC
Sent 13 May 2026, 18:32:16 UTC
Report deadline 18 May 2026, 18:32:16 UTC
Received 14 May 2026, 11:09:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 16 hours 32 min 57 sec
CPU time 15 hours 58 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 924.19 MB
Peak swap size 13.21 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:37:36 (5240): wrapper (7.9.26016): starting
11:37:36 (5240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
11:37:39 (5240): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:37:39 (5240): 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\4\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\4\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
04:09:20 (5240): C:/Windows/system32/cmd.exe exited; CPU time 57515.531250
04:09:20 (5240): 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: 671072119 bytes.
Dumping objects ->
{3835312} normal block at 0x0000022BCBD2D650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000022BCA124830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000022BCA1247C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000022BCA124750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000022BCA124C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000022BCBD77F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022BCBD8ED60, 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) : {3835223} normal block at 0x0000022BCA11B0A0, 8 bytes long.
 Data: <   &#202;+   > 00 00 0E CA 2B 02 00 00 
{3834575} normal block at 0x0000022BCBD8EC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x0000022BCA11B000, 8 bytes long.
 Data: < I&#221;&#203;+   > 90 49 DD CB 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022BCA121150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022BCA116A20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022BCA1255A0, 16 bytes long.
 Data: <he &#202;+           > 68 65 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022BCA125500, 16 bytes long.
 Data: <@e &#202;+           > 40 65 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022BCA11FC80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022BCA1254B0, 16 bytes long.
 Data: < e &#202;+           > 18 65 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022BCA125460, 16 bytes long.
 Data: <&#240;d &#202;+           > F0 64 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022BCA125410, 16 bytes long.
 Data: <&#200;d &#202;+           > C8 64 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022BCA1253C0, 16 bytes long.
 Data: <&#160;d &#202;+           > A0 64 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022BCA124670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022BCA125370, 16 bytes long.
 Data: <&#248;&#237; &#202;+           > F8 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022BCA11FB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022BCA125A00, 16 bytes long.
 Data: <&#208;&#237; &#202;+           > D0 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022BCA125320, 16 bytes long.
 Data: <&#168;&#237; &#202;+           > A8 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022BCA1258C0, 16 bytes long.
 Data: < &#237; &#202;+           > 80 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022BCA125910, 16 bytes long.
 Data: <X&#237; &#202;+           > 58 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022BCA125B40, 16 bytes long.
 Data: <0&#237; &#202;+           > 30 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022BCA125280, 16 bytes long.
 Data: < &#237; &#202;+           > 08 ED 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022BCA120400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022BCA1260E0, 16 bytes long.
 Data: <&#224;&#236; &#202;+           > E0 EC 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022BCA10ECE0, 320 bytes long.
 Data: <&#224;` &#202;+      &#202;+   > E0 60 12 CA 2B 02 00 00 00 04 12 CA 2B 02 00 00 
{276} normal block at 0x0000022BCA125CD0, 16 bytes long.
 Data: < d &#202;+           > 80 64 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022BCA1257D0, 16 bytes long.
 Data: <Xd &#202;+           > 58 64 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022BCA11F920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022BCA125AF0, 16 bytes long.
 Data: <0d &#202;+           > 30 64 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022BCA11F740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022BCA126090, 16 bytes long.
 Data: <xc &#202;+           > 78 63 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022BCA125FF0, 16 bytes long.
 Data: <Pc &#202;+           > 50 63 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022BCA125D70, 16 bytes long.
 Data: <(c &#202;+           > 28 63 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022BCA1256E0, 16 bytes long.
 Data: < c &#202;+           > 00 63 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022BCA125F00, 16 bytes long.
 Data: <&#216;b &#202;+           > D8 62 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022BCA126130, 16 bytes long.
 Data: <&#176;b &#202;+           > B0 62 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022BCA125F50, 16 bytes long.
 Data: <&#208;J &#202;+           > D0 4A 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022BCA124AD0, 40 bytes long.
 Data: <P_ &#202;+     &#215;&#203;+   > 50 5F 12 CA 2B 02 00 00 80 7F D7 CB 2B 02 00 00 
{262} normal block at 0x0000022BCA125820, 16 bytes long.
 Data: < b &#202;+           > 90 62 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022BCA125FA0, 16 bytes long.
 Data: <hb &#202;+           > 68 62 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022BCA120280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022BCA125AA0, 16 bytes long.
 Data: <@b &#202;+           > 40 62 12 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022BCA126240, 992 bytes long.
 Data: <&#160;Z &#202;+      &#202;+   > A0 5A 12 CA 2B 02 00 00 80 02 12 CA 2B 02 00 00 
{94} normal block at 0x0000022BCA11FBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022BCA11A240, 16 bytes long.
 Data: <p&#236; &#202;+           > 70 EC 10 CA 2B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022BCA10EC70, 40 bytes long.
 Data: <@&#162; &#202;+   &#192;&#251; &#202;+   > 40 A2 11 CA 2B 02 00 00 C0 FB 11 CA 2B 02 00 00 
{71} normal block at 0x0000022BCA11A150, 16 bytes long.
 Data: < &#234;3F&#247;           > 80 EA 33 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022BCA11A1A0, 16 bytes long.
 Data: <@&#233;3F&#247;           > 40 E9 33 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022BCA11B050, 16 bytes long.
 Data: <&#248;W0F&#247;           > F8 57 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022BCA11AA60, 16 bytes long.
 Data: <&#216;W0F&#247;           > D8 57 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022BCA11A2E0, 16 bytes long.
 Data: <P 0F&#247;           > 50 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022BCA11A290, 16 bytes long.
 Data: <0 0F&#247;           > 30 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022BCA11A4C0, 16 bytes long.
 Data: <&#224; 0F&#247;           > E0 02 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BCA11AB50, 16 bytes long.
 Data: <  0F&#247;           > 10 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022BCA11AD80, 16 bytes long.
 Data: <p 0F&#247;           > 70 04 30 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BCA11A470, 16 bytes long.
 Data: < &#192;.F&#247;           > 18 C0 2E 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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