Task 38638933

Name p38_3_A16_A02_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND9120_0
Workunit 31586613
Created 30 Apr 2026, 12:34:36 UTC
Sent 30 Apr 2026, 12:34:46 UTC
Report deadline 5 May 2026, 12:34:46 UTC
Received 30 Apr 2026, 17:52:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651829
Run time 4 hours 0 min 48 sec
CPU time 4 hours 0 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,864.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.40 MB
Peak swap size 6.96 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:55:54 (21876): wrapper (7.9.26016): starting
06:55:54 (21876): 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
06:55:55 (21876): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:55:55 (21876): 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
10:50:20 (21876): C:/Windows/system32/cmd.exe exited; CPU time 14448.937500
10:50:20 (21876): 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: 201648573 bytes.
Dumping objects ->
{3835194} normal block at 0x000001DDD71F6630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x000001DDD71F68D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001DDD71F6A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000001DDD71F6710, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000001DDD71F6940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000001DDD71FD830, 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) : {3835106} normal block at 0x000001DDD562D490, 8 bytes long.
 Data: <   &#215;&#221;   > 00 00 14 D7 DD 01 00 00 
{3833961} normal block at 0x000001DDD562DB70, 8 bytes long.
 Data: <pC*&#215;&#221;   > 70 43 2A D7 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DDD56216D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DDD5621CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DDD56361F0, 16 bytes long.
 Data: <&#168;mc&#213;&#221;           > A8 6D 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DDD56365B0, 16 bytes long.
 Data: < mc&#213;&#221;           > 80 6D 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DDD5630450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DDD5635AC0, 16 bytes long.
 Data: <Xmc&#213;&#221;           > 58 6D 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DDD5635DE0, 16 bytes long.
 Data: <0mc&#213;&#221;           > 30 6D 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DDD5636920, 16 bytes long.
 Data: < mc&#213;&#221;           > 08 6D 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DDD5636A10, 16 bytes long.
 Data: <&#224;lc&#213;&#221;           > E0 6C 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DDD56343B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DDD5636790, 16 bytes long.
 Data: <x&#245;a&#213;&#221;           > 78 F5 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DDD56300F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DDD5636330, 16 bytes long.
 Data: <P&#245;a&#213;&#221;           > 50 F5 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DDD56361A0, 16 bytes long.
 Data: <(&#245;a&#213;&#221;           > 28 F5 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DDD5636150, 16 bytes long.
 Data: < &#245;a&#213;&#221;           > 00 F5 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DDD56368D0, 16 bytes long.
 Data: <&#216;&#244;a&#213;&#221;           > D8 F4 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DDD5636740, 16 bytes long.
 Data: <&#176;&#244;a&#213;&#221;           > B0 F4 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DDD5635D40, 16 bytes long.
 Data: < &#244;a&#213;&#221;           > 88 F4 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DDD562FAF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DDD56366F0, 16 bytes long.
 Data: <`&#244;a&#213;&#221;           > 60 F4 61 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DDD561F460, 320 bytes long.
 Data: <&#240;fc&#213;&#221;   &#240;&#250;b&#213;&#221;   > F0 66 63 D5 DD 01 00 00 F0 FA 62 D5 DD 01 00 00 
{276} normal block at 0x000001DDD5635C00, 16 bytes long.
 Data: <&#192;lc&#213;&#221;           > C0 6C 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DDD56363D0, 16 bytes long.
 Data: < lc&#213;&#221;           > 98 6C 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DDD562F910, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DDD5635B60, 16 bytes long.
 Data: <plc&#213;&#221;           > 70 6C 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DDD562F790, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DDD56362E0, 16 bytes long.
 Data: <&#184;kc&#213;&#221;           > B8 6B 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DDD5635E80, 16 bytes long.
 Data: < kc&#213;&#221;           > 90 6B 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DDD5635B10, 16 bytes long.
 Data: <hkc&#213;&#221;           > 68 6B 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DDD5636060, 16 bytes long.
 Data: <@kc&#213;&#221;           > 40 6B 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DDD5636650, 16 bytes long.
 Data: < kc&#213;&#221;           > 18 6B 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DDD5635F70, 16 bytes long.
 Data: <&#240;jc&#213;&#221;           > F0 6A 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DDD5635F20, 16 bytes long.
 Data: <@Cc&#213;&#221;           > 40 43 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DDD5634340, 40 bytes long.
 Data: < _c&#213;&#221;   0&#216; &#215;&#221;   > 20 5F 63 D5 DD 01 00 00 30 D8 1F D7 DD 01 00 00 
{262} normal block at 0x000001DDD56369C0, 16 bytes long.
 Data: <&#208;jc&#213;&#221;           > D0 6A 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DDD5636420, 16 bytes long.
 Data: <&#168;jc&#213;&#221;           > A8 6A 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DDD56305D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DDD5636010, 16 bytes long.
 Data: < jc&#213;&#221;           > 80 6A 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DDD5636A80, 992 bytes long.
 Data: < `c&#213;&#221;   &#208; c&#213;&#221;   > 10 60 63 D5 DD 01 00 00 D0 05 63 D5 DD 01 00 00 
{94} normal block at 0x000001DDD562FEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DDD562D670, 16 bytes long.
 Data: <`Bc&#213;&#221;           > 60 42 63 D5 DD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DDD5634260, 40 bytes long.
 Data: <p&#214;b&#213;&#221;   &#176;&#254;b&#213;&#221;   > 70 D6 62 D5 DD 01 00 00 B0 FE 62 D5 DD 01 00 00 
{71} normal block at 0x000001DDD562E0C0, 16 bytes long.
 Data: < &#234;&#171;s&#247;           > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DDD562D580, 16 bytes long.
 Data: <@&#233;&#171;s&#247;           > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DDD562DF30, 16 bytes long.
 Data: <&#248;W&#168;s&#247;           > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DDD562D530, 16 bytes long.
 Data: <&#216;W&#168;s&#247;           > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DDD562DFD0, 16 bytes long.
 Data: <P &#168;s&#247;           > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DDD562DAD0, 16 bytes long.
 Data: <0 &#168;s&#247;           > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DDD562E070, 16 bytes long.
 Data: <&#224; &#168;s&#247;           > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DDD562DEE0, 16 bytes long.
 Data: <  &#168;s&#247;           > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DDD562D940, 16 bytes long.
 Data: <p &#168;s&#247;           > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DDD562DC60, 16 bytes long.
 Data: < &#192;&#166;s&#247;           > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra