Task 38620564

Name p38_2_A08_A20_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND3863_0
Workunit 31571708
Created 19 Apr 2026, 9:50:28 UTC
Sent 19 Apr 2026, 9:50:34 UTC
Report deadline 24 Apr 2026, 9:50:34 UTC
Received 20 Apr 2026, 10:15:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 11 hours 51 min 50 sec
CPU time 11 hours 51 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.84 MB
Peak swap size 5.25 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:33:19 (21392): wrapper (7.9.26016): starting
13:33:19 (21392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
13:33:21 (21392): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:33:21 (21392): 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\6\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\6\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
01:39:59 (21392): C:/Windows/system32/cmd.exe exited; CPU time 42710.937500
01:39:59 (21392): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 686916602 bytes.
Dumping objects ->
{3835279} normal block at 0x0000025BF0810FD0, 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 0x0000025BF0810EF0, 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 0x0000025BF0810B00, 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 0x0000025BF0811660, 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 0x0000025BF08115F0, 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 0x0000025BF08BBE40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000025BF08BCC30, 85 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) : {3835190} normal block at 0x0000025BEED86C10, 8 bytes long.
 Data: <  &#214;&#238;[   > 00 00 D6 EE 5B 02 00 00 
{3834561} normal block at 0x0000025BF08BC730, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000025BEED86BC0, 8 bytes long.
 Data: < &#234; &#240;[   > 00 EA 81 F0 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000025BEED91120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025BEED7B0C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000025BEED92570, 16 bytes long.
 Data: <&#200;7&#217;&#238;[           > C8 37 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025BEED922F0, 16 bytes long.
 Data: <&#160;7&#217;&#238;[           > A0 37 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025BEED8D030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000025BEED922A0, 16 bytes long.
 Data: <x7&#217;&#238;[           > 78 37 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025BEED927A0, 16 bytes long.
 Data: <P7&#217;&#238;[           > 50 37 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025BEED920C0, 16 bytes long.
 Data: <(7&#217;&#238;[           > 28 37 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025BEED92430, 16 bytes long.
 Data: < 7&#217;&#238;[           > 00 37 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025BEED8B7E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000025BEED92070, 16 bytes long.
 Data: < ]&#215;&#238;[           > 98 5D D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025BEED8D330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000025BEED91FD0, 16 bytes long.
 Data: <p]&#215;&#238;[           > 70 5D D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025BEED91F30, 16 bytes long.
 Data: <H]&#215;&#238;[           > 48 5D D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025BEED92480, 16 bytes long.
 Data: < ]&#215;&#238;[           > 20 5D D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025BEED92E30, 16 bytes long.
 Data: <&#248;\&#215;&#238;[           > F8 5C D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025BEED92020, 16 bytes long.
 Data: <&#208;\&#215;&#238;[           > D0 5C D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025BEED92D90, 16 bytes long.
 Data: <&#168;\&#215;&#238;[           > A8 5C D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025BEED8D7B0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{273} normal block at 0x0000025BEED92D40, 16 bytes long.
 Data: < \&#215;&#238;[           > 80 5C D7 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025BEED75C80, 320 bytes long.
 Data: <@-&#217;&#238;[   &#176;&#215;&#216;&#238;[   > 40 2D D9 EE 5B 02 00 00 B0 D7 D8 EE 5B 02 00 00 
{271} normal block at 0x0000025BEED92CF0, 16 bytes long.
 Data: <&#224;6&#217;&#238;[           > E0 36 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025BEED92250, 16 bytes long.
 Data: <&#184;6&#217;&#238;[           > B8 36 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025BEED8D270, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000025BEED92CA0, 16 bytes long.
 Data: < 6&#217;&#238;[           > 90 36 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025BEED8CAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000025BEED92BB0, 16 bytes long.
 Data: <&#216;5&#217;&#238;[           > D8 35 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025BEED92AC0, 16 bytes long.
 Data: <&#176;5&#217;&#238;[           > B0 35 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025BEED92700, 16 bytes long.
 Data: < 5&#217;&#238;[           > 88 35 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025BEED92200, 16 bytes long.
 Data: <`5&#217;&#238;[           > 60 35 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025BEED92B60, 16 bytes long.
 Data: <85&#217;&#238;[           > 38 35 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025BEED924D0, 16 bytes long.
 Data: < 5&#217;&#238;[           > 10 35 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025BEED921B0, 16 bytes long.
 Data: <0&#185;&#216;&#238;[           > 30 B9 D8 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025BEED8B930, 40 bytes long.
 Data: <&#176;!&#217;&#238;[   @&#190;&#139;&#240;[   > B0 21 D9 EE 5B 02 00 00 40 BE 8B F0 5B 02 00 00 
{257} normal block at 0x0000025BEED92A20, 16 bytes long.
 Data: <&#240;4&#217;&#238;[           > F0 34 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025BEED92C50, 16 bytes long.
 Data: <&#200;4&#217;&#238;[           > C8 34 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025BEED8CD90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000025BEED92A70, 16 bytes long.
 Data: <&#160;4&#217;&#238;[           > A0 34 D9 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025BEED934A0, 992 bytes long.
 Data: <p*&#217;&#238;[    &#205;&#216;&#238;[   > 70 2A D9 EE 5B 02 00 00 90 CD D8 EE 5B 02 00 00 
{89} normal block at 0x0000025BEED8D2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000025BEED86850, 16 bytes long.
 Data: < &#179;&#216;&#238;[           > 80 B3 D8 EE 5B 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000025BEED8B380, 40 bytes long.
 Data: <Ph&#216;&#238;[   &#208;&#210;&#216;&#238;[   > 50 68 D8 EE 5B 02 00 00 D0 D2 D8 EE 5B 02 00 00 
{66} normal block at 0x0000025BEED865D0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025BEED86A80, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025BEED87480, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025BEED868F0, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025BEED86C60, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025BEED874D0, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025BEED86F80, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025BEED87430, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025BEED86800, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025BEED87110, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra