Task 38608172

Name p38_A27_A09_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND8697_0
Workunit 31561589
Created 14 Apr 2026, 15:11:04 UTC
Sent 14 Apr 2026, 15:15:44 UTC
Report deadline 19 Apr 2026, 15:15:44 UTC
Received 15 Apr 2026, 18:48:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649917
Run time 3 hours 50 min 24 sec
CPU time 3 hours 50 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,484.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.90 MB
Peak swap size 9.99 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:02:16 (21300): wrapper (7.9.26016): starting
17:02:16 (21300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
17:02:17 (21300): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:02:17 (21300): 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\1\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\1\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
20:47:43 (21300): C:/Windows/system32/cmd.exe exited; CPU time 13824.781250
20:47:43 (21300): 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: 252502729 bytes.
Dumping objects ->
{3835526} normal block at 0x00000230A8A887A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x00000230A8A88FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x00000230A8A890D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x00000230A8A888F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000230A6D40420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x00000230A8A99A50, 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) : {3835438} normal block at 0x00000230A6D3D1F0, 8 bytes long.
 Data: <  w&#168;0   > 00 00 77 A8 30 02 00 00 
{3833963} normal block at 0x00000230A6D3DAB0, 8 bytes long.
 Data: < G&#175;&#168;0   > 80 47 AF A8 30 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000230A6D309B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000230A6D32600, 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 0x00000230A6D45CA0, 16 bytes long.
 Data: <&#184;g&#212;&#166;0           > B8 67 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000230A6D455C0, 16 bytes long.
 Data: < g&#212;&#166;0           > 90 67 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000230A6D411E0, 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 0x00000230A6D45840, 16 bytes long.
 Data: <hg&#212;&#166;0           > 68 67 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000230A6D463D0, 16 bytes long.
 Data: <@g&#212;&#166;0           > 40 67 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000230A6D45D40, 16 bytes long.
 Data: < g&#212;&#166;0           > 18 67 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000230A6D46100, 16 bytes long.
 Data: <&#240;f&#212;&#166;0           > F0 66 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000230A6D40730, 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 0x00000230A6D45980, 16 bytes long.
 Data: <8 &#211;&#166;0           > 38 07 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000230A6D41840, 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 0x00000230A6D45B10, 16 bytes long.
 Data: <  &#211;&#166;0           > 10 07 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000230A6D45ED0, 16 bytes long.
 Data: <&#232; &#211;&#166;0           > E8 06 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000230A6D45DE0, 16 bytes long.
 Data: <&#192; &#211;&#166;0           > C0 06 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000230A6D462E0, 16 bytes long.
 Data: <  &#211;&#166;0           > 98 06 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000230A6D46380, 16 bytes long.
 Data: <p &#211;&#166;0           > 70 06 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000230A6D45F70, 16 bytes long.
 Data: <H &#211;&#166;0           > 48 06 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000230A6D41240, 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 0x00000230A6D46420, 16 bytes long.
 Data: <  &#211;&#166;0           > 20 06 D3 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000230A6D30620, 320 bytes long.
 Data: < d&#212;&#166;0   @ &#212;&#166;0   > 20 64 D4 A6 30 02 00 00 40 12 D4 A6 30 02 00 00 
{277} normal block at 0x00000230A6D45A20, 16 bytes long.
 Data: <&#208;f&#212;&#166;0           > D0 66 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000230A6D45930, 16 bytes long.
 Data: <&#168;f&#212;&#166;0           > A8 66 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000230A6D41360, 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 0x00000230A6D457F0, 16 bytes long.
 Data: < f&#212;&#166;0           > 80 66 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000230A6D40E80, 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 0x00000230A6D46330, 16 bytes long.
 Data: <&#200;e&#212;&#166;0           > C8 65 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000230A6D45C50, 16 bytes long.
 Data: <&#160;e&#212;&#166;0           > A0 65 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000230A6D45660, 16 bytes long.
 Data: <xe&#212;&#166;0           > 78 65 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000230A6D45A70, 16 bytes long.
 Data: <Pe&#212;&#166;0           > 50 65 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000230A6D461F0, 16 bytes long.
 Data: <(e&#212;&#166;0           > 28 65 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000230A6D46060, 16 bytes long.
 Data: < e&#212;&#166;0           > 00 65 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000230A6D45890, 16 bytes long.
 Data: <  &#212;&#166;0           > 90 04 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000230A6D40490, 40 bytes long.
 Data: < X&#212;&#166;0   P&#154;&#169;&#168;0   > 90 58 D4 A6 30 02 00 00 50 9A A9 A8 30 02 00 00 
{263} normal block at 0x00000230A6D460B0, 16 bytes long.
 Data: <&#224;d&#212;&#166;0           > E0 64 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000230A6D45700, 16 bytes long.
 Data: <&#184;d&#212;&#166;0           > B8 64 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000230A6D41480, 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 0x00000230A6D46010, 16 bytes long.
 Data: < d&#212;&#166;0           > 90 64 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000230A6D46490, 992 bytes long.
 Data: < `&#212;&#166;0     &#212;&#166;0   > 10 60 D4 A6 30 02 00 00 80 14 D4 A6 30 02 00 00 
{95} normal block at 0x00000230A6D40BE0, 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 0x00000230A6D3D420, 16 bytes long.
 Data: <  &#212;&#166;0           > 00 05 D4 A6 30 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000230A6D40500, 40 bytes long.
 Data: < &#212;&#211;&#166;0   &#224; &#212;&#166;0   > 20 D4 D3 A6 30 02 00 00 E0 0B D4 A6 30 02 00 00 
{72} normal block at 0x00000230A6D3D650, 16 bytes long.
 Data: < &#234;&#173;z&#246;           > 80 EA AD 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000230A6D3D830, 16 bytes long.
 Data: <@&#233;&#173;z&#246;           > 40 E9 AD 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000230A6D3DE20, 16 bytes long.
 Data: <&#248;W&#170;z&#246;           > F8 57 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000230A6D3D7E0, 16 bytes long.
 Data: <&#216;W&#170;z&#246;           > D8 57 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000230A6D3D8D0, 16 bytes long.
 Data: <P &#170;z&#246;           > 50 04 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000230A6D3D150, 16 bytes long.
 Data: <0 &#170;z&#246;           > 30 04 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000230A6D3D6F0, 16 bytes long.
 Data: <&#224; &#170;z&#246;           > E0 02 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000230A6D3D880, 16 bytes long.
 Data: <  &#170;z&#246;           > 10 04 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000230A6D3DA10, 16 bytes long.
 Data: <p &#170;z&#246;           > 70 04 AA 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000230A6D3DCE0, 16 bytes long.
 Data: < &#192;&#168;z&#246;           > 18 C0 A8 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra