Task 38609673

Name p38_A22_A10_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND2578_1
Workunit 31562093
Created 15 Apr 2026, 1:50:37 UTC
Sent 15 Apr 2026, 1:50:50 UTC
Report deadline 20 Apr 2026, 1:50:50 UTC
Received 15 Apr 2026, 13:58:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 8 hours 12 min 1 sec
CPU time 8 hours 7 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 738.18 MB
Peak swap size 19.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:47:00 (7024): wrapper (7.9.26016): starting
07:47:00 (7024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A10_0.pdb
QB_A22_A10_0.xml
QB_A22_A10.inpcrd
QB_A22_A10_input.yaml
QB_A22_A10.pdb
QB_A22_A10.prmtop
QB_A22_A10_sys.xml
run.bat
run.sh
07:47:01 (7024): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:47:01 (7024): 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\4\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\4\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
15:58:07 (7024): C:/Windows/system32/cmd.exe exited; CPU time 29239.828125
15:58:07 (7024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 351546017 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000562F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000563270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000562EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000562E10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000563200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000000000268A680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000000000251D5B0, 140 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) : {3835137} normal block at 0x000000000055CC20, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x000000000251D410, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000055CD60, 8 bytes long.
 Data: <&#176;&#234;Q     > B0 EA 51 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000000005550C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005561B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000561910, 16 bytes long.
 Data: < +V             > 08 2B 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005620E0, 16 bytes long.
 Data: <&#224;*V             > E0 2A 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005612C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000561D20, 16 bytes long.
 Data: <&#184;*V             > B8 2A 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000561870, 16 bytes long.
 Data: < *V             > 90 2A 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000562400, 16 bytes long.
 Data: <h*V             > 68 2A 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000562770, 16 bytes long.
 Data: <@*V             > 40 2A 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000562D30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000561C30, 16 bytes long.
 Data: < &#193;U             > 88 C1 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000560FC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000561960, 16 bytes long.
 Data: <`&#193;U             > 60 C1 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000562720, 16 bytes long.
 Data: <8&#193;U             > 38 C1 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000561E60, 16 bytes long.
 Data: < &#193;U             > 10 C1 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005626D0, 16 bytes long.
 Data: <&#232;&#192;U             > E8 C0 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000561DC0, 16 bytes long.
 Data: <&#192;&#192;U             > C0 C0 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005623B0, 16 bytes long.
 Data: < &#192;U             > 98 C0 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000560CC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000000000562680, 16 bytes long.
 Data: <p&#192;U             > 70 C0 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000055C070, 320 bytes long.
 Data: < &V     &#192; V     > 80 26 56 00 00 00 00 00 C0 0C 56 00 00 00 00 00 
{267} normal block at 0x0000000000561CD0, 16 bytes long.
 Data: < *V             > 20 2A 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000561C80, 16 bytes long.
 Data: <&#248;)V             > F8 29 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000560780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000000005625E0, 16 bytes long.
 Data: <&#208;)V             > D0 29 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000560840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000562180, 16 bytes long.
 Data: < )V             > 18 29 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000561D70, 16 bytes long.
 Data: <&#240;(V             > F0 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000562590, 16 bytes long.
 Data: <&#200;(V             > C8 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000561BE0, 16 bytes long.
 Data: <&#160;(V             > A0 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000561B90, 16 bytes long.
 Data: <x(V             > 78 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000561AA0, 16 bytes long.
 Data: <P(V             > 50 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000562270, 16 bytes long.
 Data: < &#206;T             > 90 CE 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000054CE90, 40 bytes long.
 Data: <p"V      &#166;h     > 70 22 56 00 00 00 00 00 80 A6 68 02 00 00 00 00 
{253} normal block at 0x0000000000562360, 16 bytes long.
 Data: <0(V             > 30 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000561A50, 16 bytes long.
 Data: < (V             > 08 28 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000000000560B40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000000000561820, 16 bytes long.
 Data: <&#224;'V             > E0 27 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005627E0, 992 bytes long.
 Data: <  V     @ V     > 20 18 56 00 00 00 00 00 40 0B 56 00 00 00 00 00 
{85} normal block at 0x00000000005614A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000055C3B0, 16 bytes long.
 Data: <&#160;&#194;T             > A0 C2 54 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000054C2A0, 40 bytes long.
 Data: <&#176;&#195;U     &#160; V     > B0 C3 55 00 00 00 00 00 A0 14 56 00 00 00 00 00 
{62} normal block at 0x000000000055C950, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000055C400, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000055C720, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000055D120, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000055C860, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000055C770, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000055C360, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000055C8B0, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000055C4A0, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000055D210, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra