Task 38599878

Name p38_A19_A11_r0_5-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND0809_1
Workunit 31554689
Created 8 Apr 2026, 21:59:37 UTC
Sent 8 Apr 2026, 22:00:32 UTC
Report deadline 13 Apr 2026, 22:00:32 UTC
Received 9 Apr 2026, 1:15:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651735
Run time 3 hours 10 min 47 sec
CPU time 3 hours 1 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,780.77 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 714.14 MB
Peak swap size 7.01 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:05:30 (21364): wrapper (7.9.26016): starting
18:05:30 (21364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A11_0.pdb
QB_A19_A11_0.xml
QB_A19_A11.inpcrd
QB_A19_A11_input.yaml
QB_A19_A11.pdb
QB_A19_A11.prmtop
QB_A19_A11_sys.xml
run.bat
run.sh
18:05:31 (21364): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:05:31 (21364): 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\2\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\2\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
21:15:26 (21364): C:/Windows/system32/cmd.exe exited; CPU time 10880.437500
21:15:26 (21364): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 140611469 bytes.
Dumping objects ->
{3835587} normal block at 0x00000206EFD6FD40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835576} normal block at 0x00000206EFD6FB10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x00000206EFD70130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835554} normal block at 0x00000206EFD700C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x00000206EFD6FE20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835512} normal block at 0x00000206F199E410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835499} normal block at 0x00000206EFD606A0, 8 bytes long.
 Data: <  &#207;&#239;    > 00 00 CF EF 06 02 00 00 
{3833963} normal block at 0x00000206EFD5FB60, 8 bytes long.
 Data: <&#224;&#173;&#213;&#239;    > E0 AD D5 EF 06 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000206EFD40160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000206EFD478A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000206EFD5FF20, 16 bytes long.
 Data: <&#200;n&#213;&#239;            > C8 6E D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000206EFD5FCA0, 16 bytes long.
 Data: <&#160;n&#213;&#239;            > A0 6E D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000206EFD70620, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000206EFD5FC50, 16 bytes long.
 Data: <xn&#213;&#239;            > 78 6E D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000206EFD5FA70, 16 bytes long.
 Data: <Pn&#213;&#239;            > 50 6E D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000206EFD5FDE0, 16 bytes long.
 Data: <(n&#213;&#239;            > 28 6E D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000206EFD5FA20, 16 bytes long.
 Data: < n&#213;&#239;            > 00 6E D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000206EFD5F630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000206EFD5F930, 16 bytes long.
 Data: <&#216;p&#213;&#239;            > D8 70 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000206EFD71100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000206EFD60650, 16 bytes long.
 Data: <&#176;p&#213;&#239;            > B0 70 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000206EFD5F9D0, 16 bytes long.
 Data: < p&#213;&#239;            > 88 70 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000206EFD60470, 16 bytes long.
 Data: <`p&#213;&#239;            > 60 70 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000206EFD5F8E0, 16 bytes long.
 Data: <8p&#213;&#239;            > 38 70 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000206EFD5FD90, 16 bytes long.
 Data: < p&#213;&#239;            > 10 70 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000206EFD60380, 16 bytes long.
 Data: <&#232;o&#213;&#239;            > E8 6F D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000206EFD703E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000206EFD5FD40, 16 bytes long.
 Data: <&#192;o&#213;&#239;            > C0 6F D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000206EFD56FC0, 320 bytes long.
 Data: <@&#253;&#213;&#239;    &#224; &#215;&#239;    > 40 FD D5 EF 06 02 00 00 E0 03 D7 EF 06 02 00 00 
{277} normal block at 0x00000206EFD5FED0, 16 bytes long.
 Data: <&#224;m&#213;&#239;            > E0 6D D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000206EFD5FE80, 16 bytes long.
 Data: <&#184;m&#213;&#239;            > B8 6D D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000206EFD704A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000206EFD606F0, 16 bytes long.
 Data: < m&#213;&#239;            > 90 6D D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000206EFD711C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000206EFD5F890, 16 bytes long.
 Data: <&#216;l&#213;&#239;            > D8 6C D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000206EFD602E0, 16 bytes long.
 Data: <&#176;l&#213;&#239;            > B0 6C D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000206EFD60560, 16 bytes long.
 Data: < l&#213;&#239;            > 88 6C D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000206EFD604C0, 16 bytes long.
 Data: <`l&#213;&#239;            > 60 6C D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000206EFD607E0, 16 bytes long.
 Data: <8l&#213;&#239;            > 38 6C D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000206EFD60740, 16 bytes long.
 Data: < l&#213;&#239;            > 10 6C D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000206EFD5FBB0, 16 bytes long.
 Data: < &#243;&#213;&#239;            > 90 F3 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000206EFD5F390, 40 bytes long.
 Data: <&#176;&#251;&#213;&#239;     &#228; &#241;    > B0 FB D5 EF 06 02 00 00 10 E4 99 F1 06 02 00 00 
{263} normal block at 0x00000206EFD60330, 16 bytes long.
 Data: <&#240;k&#213;&#239;            > F0 6B D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000206EFD60510, 16 bytes long.
 Data: <&#200;k&#213;&#239;            > C8 6B D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000206EFD71160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000206EFD5FE30, 16 bytes long.
 Data: <&#160;k&#213;&#239;            > A0 6B D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000206EFD56BA0, 992 bytes long.
 Data: <0&#254;&#213;&#239;    ` &#215;&#239;    > 30 FE D5 EF 06 02 00 00 60 11 D7 EF 06 02 00 00 
{95} normal block at 0x00000206EFD53AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000206EFD603D0, 16 bytes long.
 Data: <p&#244;&#213;&#239;            > 70 F4 D5 EF 06 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000206EFD5F470, 40 bytes long.
 Data: <&#208; &#214;&#239;    &#224;:&#213;&#239;    > D0 03 D6 EF 06 02 00 00 E0 3A D5 EF 06 02 00 00 
{72} normal block at 0x00000206EFD601F0, 16 bytes long.
 Data: < &#234;&#234;&#185;&#247;           > 80 EA EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000206EFD58F20, 16 bytes long.
 Data: <@&#233;&#234;&#185;&#247;           > 40 E9 EA B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000206EFD58E80, 16 bytes long.
 Data: <&#248;W&#231;&#185;&#247;           > F8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000206EFD587F0, 16 bytes long.
 Data: <&#216;W&#231;&#185;&#247;           > D8 57 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206EFD58750, 16 bytes long.
 Data: <P &#231;&#185;&#247;           > 50 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206EFD58D90, 16 bytes long.
 Data: <0 &#231;&#185;&#247;           > 30 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206EFD58700, 16 bytes long.
 Data: <&#224; &#231;&#185;&#247;           > E0 02 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206EFD586B0, 16 bytes long.
 Data: <  &#231;&#185;&#247;           > 10 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000206EFD582F0, 16 bytes long.
 Data: <p &#231;&#185;&#247;           > 70 04 E7 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000206EFD58C50, 16 bytes long.
 Data: < &#192;&#229;&#185;&#247;           > 18 C0 E5 B9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra