Task 38584663

Name JNK1_A30_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND7271_0
Workunit 31548205
Created 17 Dec 2025, 20:29:41 UTC
Sent 17 Dec 2025, 20:29:44 UTC
Report deadline 22 Dec 2025, 20:29:44 UTC
Received 18 Dec 2025, 15:02:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641718
Run time 9 hours 45 min 12 sec
CPU time 9 hours 23 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,256.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 641.75 MB
Peak swap size 2.29 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:14:28 (8692): wrapper (7.9.26016): starting
22:14:28 (8692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37_out_merged_nowater.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
22:14:32 (8692): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:14:32 (8692): 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\3\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\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:57:46 (8692): C:/Windows/system32/cmd.exe exited; CPU time 33819.890625
07:57:46 (8692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 353470595 bytes.
Dumping objects ->
{3835452} normal block at 0x000001EA588C9D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835441} normal block at 0x000001EA588CA090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835430} normal block at 0x000001EA588C9C70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835419} normal block at 0x000001EA588C9BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000001EA588C9FE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835377} normal block at 0x000001EA5A6DD470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835366} normal block at 0x000001EA588B70A0, 235 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) : {3835362} normal block at 0x000001EA588C0D40, 8 bytes long.
 Data: <   X&#234;   > 00 00 88 58 EA 01 00 00 
{3834647} normal block at 0x000001EA588B3660, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001EA588C05C0, 8 bytes long.
 Data: <  ]Z&#234;   > 80 08 5D 5A EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001EA588B9D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA588A3820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001EA588CD440, 16 bytes long.
 Data: <&#232;&#155;&#139;X&#234;           > E8 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA588CE5B0, 16 bytes long.
 Data: <&#192;&#155;&#139;X&#234;           > C0 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA588B2DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001EA588CD0E0, 16 bytes long.
 Data: < &#155;&#139;X&#234;           > 98 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA588CE250, 16 bytes long.
 Data: <p&#155;&#139;X&#234;           > 70 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA588CE1C0, 16 bytes long.
 Data: <H&#155;&#139;X&#234;           > 48 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA588CD560, 16 bytes long.
 Data: < &#155;&#139;X&#234;           > 20 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA588C9F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001EA588CE0A0, 16 bytes long.
 Data: < &#203;&#139;X&#234;           > 18 CB 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA588B2290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001EA588CE400, 16 bytes long.
 Data: <&#240;&#202;&#139;X&#234;           > F0 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA588CE370, 16 bytes long.
 Data: <&#200;&#202;&#139;X&#234;           > C8 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA588CCF30, 16 bytes long.
 Data: <&#160;&#202;&#139;X&#234;           > A0 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA588CD320, 16 bytes long.
 Data: <x&#202;&#139;X&#234;           > 78 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA588CE010, 16 bytes long.
 Data: <P&#202;&#139;X&#234;           > 50 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA588CD4D0, 16 bytes long.
 Data: <(&#202;&#139;X&#234;           > 28 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA588B2BF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001EA588CDF80, 16 bytes long.
 Data: < &#202;&#139;X&#234;           > 00 CA 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA588BCA00, 320 bytes long.
 Data: < &#223;&#140;X&#234;   &#240;+&#139;X&#234;   > 80 DF 8C 58 EA 01 00 00 F0 2B 8B 58 EA 01 00 00 
{269} normal block at 0x000001EA588CC990, 16 bytes long.
 Data: < &#155;&#139;X&#234;           > 00 9B 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA588CDE60, 16 bytes long.
 Data: <&#216;&#154;&#139;X&#234;           > D8 9A 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA588B2D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001EA588CDDD0, 16 bytes long.
 Data: <&#176;&#154;&#139;X&#234;           > B0 9A 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA588B21F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001EA588CC870, 16 bytes long.
 Data: <&#248; &#139;X&#234;           > F8 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA588CCEA0, 16 bytes long.
 Data: <&#208; &#139;X&#234;           > D0 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA588CD3B0, 16 bytes long.
 Data: <&#168; &#139;X&#234;           > A8 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA588CCE10, 16 bytes long.
 Data: <  &#139;X&#234;           > 80 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA588CDD40, 16 bytes long.
 Data: <X &#139;X&#234;           > 58 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA588CDC20, 16 bytes long.
 Data: <0 &#139;X&#234;           > 30 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EA588CE130, 16 bytes long.
 Data: < *&#139;X&#234;           > 10 2A 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EA588B2A10, 40 bytes long.
 Data: <0&#225;&#140;X&#234;   p&#212;mZ&#234;   > 30 E1 8C 58 EA 01 00 00 70 D4 6D 5A EA 01 00 00 
{255} normal block at 0x000001EA588CDB90, 16 bytes long.
 Data: <  &#139;X&#234;           > 10 99 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EA588CCD80, 16 bytes long.
 Data: <&#232; &#139;X&#234;           > E8 98 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EA588B2E70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001EA588CCAB0, 16 bytes long.
 Data: <&#192; &#139;X&#234;           > C0 98 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001EA588B98C0, 992 bytes long.
 Data: <&#176;&#202;&#140;X&#234;   p.&#139;X&#234;   > B0 CA 8C 58 EA 01 00 00 70 2E 8B 58 EA 01 00 00 
{87} normal block at 0x000001EA588B25B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001EA588B66B0, 16 bytes long.
 Data: < %&#139;X&#234;           > 10 25 8B 58 EA 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001EA588B2510, 40 bytes long.
 Data: <&#176;f&#139;X&#234;   &#176;%&#139;X&#234;   > B0 66 8B 58 EA 01 00 00 B0 25 8B 58 EA 01 00 00 
{64} normal block at 0x000001EA588B5AE0, 16 bytes long.
 Data: < &#234;` &#246;           > 80 EA 60 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA588B58A0, 16 bytes long.
 Data: <@&#233;` &#246;           > 40 E9 60 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA588B6470, 16 bytes long.
 Data: <&#248;W] &#246;           > F8 57 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA588B6740, 16 bytes long.
 Data: <&#216;W] &#246;           > D8 57 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA588B63E0, 16 bytes long.
 Data: <P ] &#246;           > 50 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA588B5FF0, 16 bytes long.
 Data: <0 ] &#246;           > 30 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EA588B6620, 16 bytes long.
 Data: <&#224; ] &#246;           > E0 02 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EA588B61A0, 16 bytes long.
 Data: <  ] &#246;           > 10 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001EA588B6500, 16 bytes long.
 Data: <p ] &#246;           > 70 04 5D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001EA588B5F60, 16 bytes long.
 Data: < &#192;[ &#246;           > 18 C0 5B 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra