Task 38636043

Name shp2_A03_A13_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-1-6-RND4764_0
Workunit 31584362
Created 28 Apr 2026, 22:19:34 UTC
Sent 28 Apr 2026, 22:19:42 UTC
Report deadline 3 May 2026, 22:19:42 UTC
Received 1 May 2026, 2:34:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652041
Run time 5 hours 13 min 35 sec
CPU time 5 hours 13 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 43,951.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 931.86 MB
Peak swap size 10.30 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:20:32 (25412): wrapper (7.9.26016): starting
18:20:32 (25412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
18:20:33 (25412): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:20:33 (25412): 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 'T:\BOINCData\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 'T:\BOINCData\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
23:25:24 (25412): C:/Windows/system32/cmd.exe exited; CPU time 18815.031250
23:25:24 (25412): 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: 248509261 bytes.
Dumping objects ->
{3835206} normal block at 0x000001D9D861C400, 48 bytes long.
 Data: <PATH=T:\BOINCDat> 50 41 54 48 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{3835195} normal block at 0x000001D9DA3B9540, 32 bytes long.
 Data: <HOME=T:\BOINCDat> 48 4F 4D 45 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{3835184} normal block at 0x000001D9DA3B98A0, 32 bytes long.
 Data: <TMP=T:\BOINCData> 54 4D 50 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835173} normal block at 0x000001D9DA3B9C00, 32 bytes long.
 Data: <TEMP=T:\BOINCDat> 54 45 4D 50 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{3835162} normal block at 0x000001D9DA3B96C0, 32 bytes long.
 Data: <TMPDIR=T:\BOINCD> 54 4D 50 44 49 52 3D 54 3A 5C 42 4F 49 4E 43 44 
{3835131} normal block at 0x000001D9D861BFA0, 48 bytes long.
 Data: <PATH=T:\BOINCDat> 50 41 54 48 3D 54 3A 5C 42 4F 49 4E 43 44 61 74 
{3835120} normal block at 0x000001D9DA2A0FB0, 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) : {3835117} normal block at 0x000001D9D85EDD20, 8 bytes long.
 Data: <  \&#216;&#217;   > 00 00 5C D8 D9 01 00 00 
{3834522} normal block at 0x000001D9DA2A0860, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001D9D85EEAE0, 8 bytes long.
 Data: <&#224;&#171;@&#218;&#217;   > E0 AB 40 DA D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001D9D85F79E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9D85F36B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001D9D85F8E80, 16 bytes long.
 Data: < &#156;_&#216;&#217;           > 18 9C 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9D85F91F0, 16 bytes long.
 Data: <&#240;&#155;_&#216;&#217;           > F0 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D9D85F3CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001D9D85F96F0, 16 bytes long.
 Data: <&#200;&#155;_&#216;&#217;           > C8 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D9D85F96A0, 16 bytes long.
 Data: <&#160;&#155;_&#216;&#217;           > A0 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9D85F8B60, 16 bytes long.
 Data: <x&#155;_&#216;&#217;           > 78 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9D85F8E30, 16 bytes long.
 Data: <P&#155;_&#216;&#217;           > 50 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D9D85F4C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001D9D85F9290, 16 bytes long.
 Data: <H6_&#216;&#217;           > 48 36 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D9D85F45E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001D9D85F9650, 16 bytes long.
 Data: < 6_&#216;&#217;           > 20 36 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9D85F8DE0, 16 bytes long.
 Data: <&#248;5_&#216;&#217;           > F8 35 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9D85F8CA0, 16 bytes long.
 Data: <&#208;5_&#216;&#217;           > D0 35 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9D85F95B0, 16 bytes long.
 Data: <&#168;5_&#216;&#217;           > A8 35 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D9D85F8C50, 16 bytes long.
 Data: < 5_&#216;&#217;           > 80 35 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9D85F89D0, 16 bytes long.
 Data: <X5_&#216;&#217;           > 58 35 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9D85F47C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001D9D85F8F70, 16 bytes long.
 Data: <05_&#216;&#217;           > 30 35 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9D85F3530, 320 bytes long.
 Data: <p _&#216;&#217;   &#192;G_&#216;&#217;   > 70 8F 5F D8 D9 01 00 00 C0 47 5F D8 D9 01 00 00 
{266} normal block at 0x000001D9D85F9560, 16 bytes long.
 Data: <0&#155;_&#216;&#217;           > 30 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D9D85F8D40, 16 bytes long.
 Data: < &#155;_&#216;&#217;           > 08 9B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9D85F4460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001D9D85F9510, 16 bytes long.
 Data: <&#224;&#154;_&#216;&#217;           > E0 9A 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D9D85F3C20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001D9D85F97E0, 16 bytes long.
 Data: <(&#154;_&#216;&#217;           > 28 9A 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9D85F8A20, 16 bytes long.
 Data: < &#154;_&#216;&#217;           > 00 9A 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D9D85F9100, 16 bytes long.
 Data: <&#216; _&#216;&#217;           > D8 99 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D9D85F92E0, 16 bytes long.
 Data: <&#176; _&#216;&#217;           > B0 99 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D9D85F9240, 16 bytes long.
 Data: <  _&#216;&#217;           > 88 99 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D9D85F9790, 16 bytes long.
 Data: <` _&#216;&#217;           > 60 99 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D9D85F9420, 16 bytes long.
 Data: <&#208;M_&#216;&#217;           > D0 4D 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D9D85F4DD0, 40 bytes long.
 Data: < &#148;_&#216;&#217;   &#160;&#191;a&#216;&#217;   > 20 94 5F D8 D9 01 00 00 A0 BF 61 D8 D9 01 00 00 
{252} normal block at 0x000001D9D85F8BB0, 16 bytes long.
 Data: <@ _&#216;&#217;           > 40 99 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D9D85F91A0, 16 bytes long.
 Data: <  _&#216;&#217;           > 18 99 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D9D85F4820, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001D9D85F8A70, 16 bytes long.
 Data: <&#240; _&#216;&#217;           > F0 98 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001D9D85F98F0, 992 bytes long.
 Data: <p&#138;_&#216;&#217;    H_&#216;&#217;   > 70 8A 5F D8 D9 01 00 00 20 48 5F D8 D9 01 00 00 
{84} normal block at 0x000001D9D85F3F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001D9D85EDCD0, 16 bytes long.
 Data: <0K_&#216;&#217;           > 30 4B 5F D8 D9 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001D9D85F4B30, 40 bytes long.
 Data: <&#208;&#220;^&#216;&#217;    ?_&#216;&#217;   > D0 DC 5E D8 D9 01 00 00 20 3F 5F D8 D9 01 00 00 
{61} normal block at 0x000001D9D85EE630, 16 bytes long.
 Data: < &#234;&#252; &#247;           > 80 EA FC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D9D85EDF00, 16 bytes long.
 Data: <@&#233;&#252; &#247;           > 40 E9 FC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D9D85EDC30, 16 bytes long.
 Data: <&#248;W&#249; &#247;           > F8 57 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D9D85EEA40, 16 bytes long.
 Data: <&#216;W&#249; &#247;           > D8 57 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D9D85EE1D0, 16 bytes long.
 Data: <P &#249; &#247;           > 50 04 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D9D85EE9A0, 16 bytes long.
 Data: <0 &#249; &#247;           > 30 04 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D9D85EDFF0, 16 bytes long.
 Data: <&#224; &#249; &#247;           > E0 02 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D9D85EE450, 16 bytes long.
 Data: <  &#249; &#247;           > 10 04 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D9D85EE590, 16 bytes long.
 Data: <p &#249; &#247;           > 70 04 F9 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001D9D85EDC80, 16 bytes long.
 Data: < &#192;&#247; &#247;           > 18 C0 F7 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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