Task 38619555

Name p38_2_A16_A02_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND8362_0
Workunit 31570905
Created 18 Apr 2026, 23:25:17 UTC
Sent 18 Apr 2026, 23:25:26 UTC
Report deadline 23 Apr 2026, 23:25:26 UTC
Received 19 Apr 2026, 4:03:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649774
Run time 4 hours 14 min 19 sec
CPU time 4 hours 5 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,852.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.82 MB
Peak swap size 6.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:49:34 (23480): wrapper (7.9.26016): starting
17:49:34 (23480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A02_0.pdb
QB_A16_A02_0.xml
QB_A16_A02.inpcrd
QB_A16_A02_input.yaml
QB_A16_A02.pdb
QB_A16_A02.prmtop
QB_A16_A02_sys.xml
run.bat
run.sh
17:49:35 (23480): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:49:35 (23480): 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\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 'C:\ProgramData\BOINC\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
22:03:36 (23480): C:/Windows/system32/cmd.exe exited; CPU time 14714.968750
22:03:36 (23480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 199407919 bytes.
Dumping objects ->
{3835592} normal block at 0x0000025062000B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x00000250604F5150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x00000250604F5070, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x00000250604F5000, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000250604F50E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x000002506207AC70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x000002506208F210, 102 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) : {3835503} normal block at 0x00000250604ED7B0, 8 bytes long.
 Data: <  &#130;`P   > 00 00 82 60 50 02 00 00 
{3834709} normal block at 0x000002506208EC90, 102 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 0x00000250604EE2A0, 8 bytes long.
 Data: <@&#217;M`P   > 40 D9 4D 60 50 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000250604E0BF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000250604E1D00, 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 0x00000250604F5D00, 16 bytes long.
 Data: <&#248;nO`P           > F8 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000250604F6160, 16 bytes long.
 Data: <&#208;nO`P           > D0 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000250604F04B0, 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 0x00000250604F6660, 16 bytes long.
 Data: <&#168;nO`P           > A8 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000250604F5CB0, 16 bytes long.
 Data: < nO`P           > 80 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000250604F6700, 16 bytes long.
 Data: <XnO`P           > 58 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000250604F6200, 16 bytes long.
 Data: <0nO`P           > 30 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000250604F55B0, 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 0x00000250604F6430, 16 bytes long.
 Data: < &#244;M`P           > 98 F4 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000250604F02D0, 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 0x00000250604F6A70, 16 bytes long.
 Data: <p&#244;M`P           > 70 F4 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000250604F5C10, 16 bytes long.
 Data: <H&#244;M`P           > 48 F4 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000250604F6930, 16 bytes long.
 Data: < &#244;M`P           > 20 F4 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000250604F5C60, 16 bytes long.
 Data: <&#248;&#243;M`P           > F8 F3 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000250604F69D0, 16 bytes long.
 Data: <&#208;&#243;M`P           > D0 F3 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000250604F5E40, 16 bytes long.
 Data: <&#168;&#243;M`P           > A8 F3 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000250604F0090, 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 0x00000250604F5DA0, 16 bytes long.
 Data: < &#243;M`P           > 80 F3 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000250604DF380, 320 bytes long.
 Data: <&#160;]O`P     O`P   > A0 5D 4F 60 50 02 00 00 90 00 4F 60 50 02 00 00 
{274} normal block at 0x00000250604F67A0, 16 bytes long.
 Data: < nO`P           > 10 6E 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000250604F5EE0, 16 bytes long.
 Data: <&#232;mO`P           > E8 6D 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000250604F0630, 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 0x00000250604F6840, 16 bytes long.
 Data: <&#192;mO`P           > C0 6D 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000250604EF730, 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 0x00000250604F6B60, 16 bytes long.
 Data: < mO`P           > 08 6D 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000250604F62A0, 16 bytes long.
 Data: <&#224;lO`P           > E0 6C 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000250604F6B10, 16 bytes long.
 Data: <&#184;lO`P           > B8 6C 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000250604F68E0, 16 bytes long.
 Data: < lO`P           > 90 6C 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000250604F6110, 16 bytes long.
 Data: <hlO`P           > 68 6C 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000250604F6A20, 16 bytes long.
 Data: <@lO`P           > 40 6C 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000250604F6070, 16 bytes long.
 Data: <&#208;TO`P           > D0 54 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000250604F54D0, 40 bytes long.
 Data: <p`O`P   p&#172; bP   > 70 60 4F 60 50 02 00 00 70 AC 07 62 50 02 00 00 
{260} normal block at 0x00000250604F6250, 16 bytes long.
 Data: < lO`P           > 20 6C 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000250604F6980, 16 bytes long.
 Data: <&#248;kO`P           > F8 6B 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000250604F05D0, 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 0x00000250604F64D0, 16 bytes long.
 Data: <&#208;kO`P           > D0 6B 4F 60 50 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000250604F6BD0, 992 bytes long.
 Data: <&#208;dO`P   &#208; O`P   > D0 64 4F 60 50 02 00 00 D0 05 4F 60 50 02 00 00 
{92} normal block at 0x00000250604EF790, 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 0x00000250604ED580, 16 bytes long.
 Data: < &#240;M`P           > 10 F0 4D 60 50 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000250604DF010, 40 bytes long.
 Data: < &#213;N`P    &#247;N`P   > 80 D5 4E 60 50 02 00 00 90 F7 4E 60 50 02 00 00 
{69} normal block at 0x00000250604EDA80, 16 bytes long.
 Data: < &#234;&#233; &#246;           > 80 EA E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000250604EE390, 16 bytes long.
 Data: <@&#233;&#233; &#246;           > 40 E9 E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000250604EDE40, 16 bytes long.
 Data: <&#248;W&#230; &#246;           > F8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000250604EDBC0, 16 bytes long.
 Data: <&#216;W&#230; &#246;           > D8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000250604EDC10, 16 bytes long.
 Data: <P &#230; &#246;           > 50 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000250604ED710, 16 bytes long.
 Data: <0 &#230; &#246;           > 30 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000250604EDF30, 16 bytes long.
 Data: <&#224; &#230; &#246;           > E0 02 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000250604EE250, 16 bytes long.
 Data: <  &#230; &#246;           > 10 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000250604ED800, 16 bytes long.
 Data: <p &#230; &#246;           > 70 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000250604ED9E0, 16 bytes long.
 Data: < &#192;&#228; &#246;           > 18 C0 E4 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra