Task 38637064

Name JNK1_RE_A01_A10_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND3235_0
Workunit 31585144
Created 29 Apr 2026, 13:50:13 UTC
Sent 29 Apr 2026, 13:50:25 UTC
Report deadline 4 May 2026, 13:50:25 UTC
Received 30 Apr 2026, 13:19:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 4 hours 14 min 56 sec
CPU time 4 hours 14 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 612.48 MB
Peak swap size 9.96 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
11:09:08 (2408): wrapper (7.9.26016): starting
11:09:08 (2408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
11:09:09 (2408): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:09:09 (2408): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
15:18:13 (2408): C:/Windows/system32/cmd.exe exited; CPU time 15296.187500
15:18:13 (2408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 271200009 bytes.
Dumping objects ->
{3835650} normal block at 0x000002990FA24FD0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000002990FA25740, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000002990DB65330, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000002990DB652C0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000002990DB65100, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000002990F99AA30, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000002990F9A8A10, 195 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) : {3835561} normal block at 0x000002990DB5AAE0, 8 bytes long.
 Data: <        > 00 00 07 0E 99 02 00 00 
{3834735} normal block at 0x000002990F9A9310, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002990DB5AA40, 8 bytes long.
 Data: < &#220;&#180;     > 10 DC B4 0D 99 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002990DB51780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002990DB52570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002990DB66B70, 16 bytes long.
 Data: <&#248;o&#182;             > F8 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002990DB660D0, 16 bytes long.
 Data: <&#208;o&#182;             > D0 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002990DB5FF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002990DB669E0, 16 bytes long.
 Data: <&#168;o&#182;             > A8 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002990DB66030, 16 bytes long.
 Data: < o&#182;             > 80 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002990DB664E0, 16 bytes long.
 Data: <Xo&#182;             > 58 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002990DB66580, 16 bytes long.
 Data: <0o&#182;             > 30 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002990DB65170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002990DB663F0, 16 bytes long.
 Data: <( &#181;             > 28 03 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002990DB60460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002990DB66B20, 16 bytes long.
 Data: <  &#181;             > 00 03 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002990DB65E00, 16 bytes long.
 Data: <&#216; &#181;             > D8 02 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002990DB66800, 16 bytes long.
 Data: <&#176; &#181;             > B0 02 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002990DB66260, 16 bytes long.
 Data: <  &#181;             > 88 02 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002990DB66A30, 16 bytes long.
 Data: <` &#181;             > 60 02 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002990DB667B0, 16 bytes long.
 Data: <8 &#181;             > 38 02 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002990DB60340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002990DB66080, 16 bytes long.
 Data: <  &#181;             > 10 02 B5 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002990DB50210, 320 bytes long.
 Data: < `&#182;     @ &#182;     > 80 60 B6 0D 99 02 00 00 40 03 B6 0D 99 02 00 00 
{274} normal block at 0x000002990DB65DB0, 16 bytes long.
 Data: < o&#182;             > 10 6F B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002990DB65FE0, 16 bytes long.
 Data: <&#232;n&#182;             > E8 6E B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002990DB5FA40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002990DB668F0, 16 bytes long.
 Data: <&#192;n&#182;             > C0 6E B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002990DB60220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002990DB66990, 16 bytes long.
 Data: < n&#182;             > 08 6E B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002990DB668A0, 16 bytes long.
 Data: <&#224;m&#182;             > E0 6D B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002990DB66850, 16 bytes long.
 Data: <&#184;m&#182;             > B8 6D B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002990DB65F90, 16 bytes long.
 Data: < m&#182;             > 90 6D B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002990DB66300, 16 bytes long.
 Data: <hm&#182;             > 68 6D B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002990DB66AD0, 16 bytes long.
 Data: <@m&#182;             > 40 6D B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002990DB66C10, 16 bytes long.
 Data: <&#240;T&#182;             > F0 54 B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002990DB654F0, 40 bytes long.
 Data: < l&#182;     0&#170;      > 10 6C B6 0D 99 02 00 00 30 AA 99 0F 99 02 00 00 
{260} normal block at 0x000002990DB65EF0, 16 bytes long.
 Data: < m&#182;             > 20 6D B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002990DB66A80, 16 bytes long.
 Data: <&#248;l&#182;             > F8 6C B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002990DB5FD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002990DB65EA0, 16 bytes long.
 Data: <&#208;l&#182;             > D0 6C B6 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002990DB66CD0, 992 bytes long.
 Data: <&#160;^&#182;     @&#253;&#181;     > A0 5E B6 0D 99 02 00 00 40 FD B5 0D 99 02 00 00 
{92} normal block at 0x000002990DB5FCE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002990DB5AA90, 16 bytes long.
 Data: <&#224;&#215;&#180;             > E0 D7 B4 0D 99 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002990DB4D7E0, 40 bytes long.
 Data: < &#170;&#181;     &#224;&#252;&#181;     > 90 AA B5 0D 99 02 00 00 E0 FC B5 0D 99 02 00 00 
{69} normal block at 0x000002990DB5B8F0, 16 bytes long.
 Data: < &#234;q&#222;&#246;           > 80 EA 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002990DB5AC70, 16 bytes long.
 Data: <@&#233;q&#222;&#246;           > 40 E9 71 DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002990DB5B530, 16 bytes long.
 Data: <&#248;Wn&#222;&#246;           > F8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002990DB5B580, 16 bytes long.
 Data: <&#216;Wn&#222;&#246;           > D8 57 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002990DB5AB80, 16 bytes long.
 Data: <P n&#222;&#246;           > 50 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002990DB5AEF0, 16 bytes long.
 Data: <0 n&#222;&#246;           > 30 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002990DB5B8A0, 16 bytes long.
 Data: <&#224; n&#222;&#246;           > E0 02 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002990DB5B620, 16 bytes long.
 Data: <  n&#222;&#246;           > 10 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002990DB5B800, 16 bytes long.
 Data: <p n&#222;&#246;           > 70 04 6E DE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002990DB5B990, 16 bytes long.
 Data: < &#192;l&#222;&#246;           > 18 C0 6C DE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra