Task 38642645

Name p38_3_A02_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND9458_1
Workunit 31589075
Created 6 May 2026, 17:44:56 UTC
Sent 6 May 2026, 17:44:58 UTC
Report deadline 11 May 2026, 17:44:58 UTC
Received 7 May 2026, 6:29:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642286
Run time 12 hours 23 min 25 sec
CPU time 11 hours 11 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,884.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.11 MB
Peak swap size 6.69 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:05:03 (8300): wrapper (7.9.26016): starting
13:05:03 (8300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
13:05:14 (8300): Library/usr/bin/tar.exe exited; CPU time 0.218750
13:05:14 (8300): 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\6\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\6\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
01:28:51 (8300): C:/Windows/system32/cmd.exe exited; CPU time 40304.015625
01:28:51 (8300): 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: 672767419 bytes.
Dumping objects ->
{3835649} normal block at 0x00000271E9590BB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x00000271E9590D70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x00000271E9590D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x00000271E9590B40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x00000271E9590C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x00000271EB21AB00, 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) : {3835561} normal block at 0x00000271E958DEA0, 8 bytes long.
 Data: <   &#233;q   > 00 00 98 E9 71 02 00 00 
{3833955} normal block at 0x00000271E958DE50, 8 bytes long.
 Data: <&#192;&#213;W&#233;q   > C0 D5 57 E9 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000271E9580EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000271E9581B40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000271E9596A30, 16 bytes long.
 Data: <&#200;rY&#233;q           > C8 72 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000271E9596D00, 16 bytes long.
 Data: <&#160;rY&#233;q           > A0 72 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000271E9591F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000271E9596CB0, 16 bytes long.
 Data: <xrY&#233;q           > 78 72 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000271E95969E0, 16 bytes long.
 Data: <PrY&#233;q           > 50 72 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000271E95968A0, 16 bytes long.
 Data: <(rY&#233;q           > 28 72 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000271E9596260, 16 bytes long.
 Data: < rY&#233;q           > 00 72 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000271E95909F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000271E95963F0, 16 bytes long.
 Data: <(&#241;W&#233;q           > 28 F1 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000271E9591ED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000271E95960D0, 16 bytes long.
 Data: < &#241;W&#233;q           > 00 F1 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000271E9596C10, 16 bytes long.
 Data: <&#216;&#240;W&#233;q           > D8 F0 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000271E95964E0, 16 bytes long.
 Data: <&#176;&#240;W&#233;q           > B0 F0 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000271E95968F0, 16 bytes long.
 Data: < &#240;W&#233;q           > 88 F0 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000271E95961C0, 16 bytes long.
 Data: <`&#240;W&#233;q           > 60 F0 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000271E95963A0, 16 bytes long.
 Data: <8&#240;W&#233;q           > 38 F0 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000271E95915D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000271E9596990, 16 bytes long.
 Data: < &#240;W&#233;q           > 10 F0 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000271E957F010, 320 bytes long.
 Data: < iY&#233;q   &#208; Y&#233;q   > 90 69 59 E9 71 02 00 00 D0 15 59 E9 71 02 00 00 
{273} normal block at 0x00000271E9596940, 16 bytes long.
 Data: <&#224;qY&#233;q           > E0 71 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000271E9596490, 16 bytes long.
 Data: <&#184;qY&#233;q           > B8 71 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000271E9591510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000271E9596850, 16 bytes long.
 Data: < qY&#233;q           > 90 71 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000271E9591330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000271E9596BC0, 16 bytes long.
 Data: <&#216;pY&#233;q           > D8 70 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000271E9596800, 16 bytes long.
 Data: <&#176;pY&#233;q           > B0 70 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000271E9596760, 16 bytes long.
 Data: < pY&#233;q           > 88 70 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000271E9596170, 16 bytes long.
 Data: <`pY&#233;q           > 60 70 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000271E9596350, 16 bytes long.
 Data: <8pY&#233;q           > 38 70 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000271E95966C0, 16 bytes long.
 Data: < pY&#233;q           > 10 70 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000271E9596440, 16 bytes long.
 Data: <&#192; Y&#233;q           > C0 0E 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000271E9590EC0, 40 bytes long.
 Data: <@dY&#233;q    &#171;!&#235;q   > 40 64 59 E9 71 02 00 00 00 AB 21 EB 71 02 00 00 
{259} normal block at 0x00000271E9596530, 16 bytes long.
 Data: <&#240;oY&#233;q           > F0 6F 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000271E9596030, 16 bytes long.
 Data: <&#200;oY&#233;q           > C8 6F 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000271E95920B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000271E9596AD0, 16 bytes long.
 Data: <&#160;oY&#233;q           > A0 6F 59 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000271E9596FA0, 992 bytes long.
 Data: <&#208;jY&#233;q   &#176; Y&#233;q   > D0 6A 59 E9 71 02 00 00 B0 20 59 E9 71 02 00 00 
{91} normal block at 0x00000271E9591E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000271E958E440, 16 bytes long.
 Data: <&#160;&#236;W&#233;q           > A0 EC 57 E9 71 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000271E957ECA0, 40 bytes long.
 Data: <@&#228;X&#233;q   p Y&#233;q   > 40 E4 58 E9 71 02 00 00 70 1E 59 E9 71 02 00 00 
{68} normal block at 0x00000271E958E6C0, 16 bytes long.
 Data: < &#234;&#166; &#246;           > 80 EA A6 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000271E958E8F0, 16 bytes long.
 Data: <@&#233;&#166; &#246;           > 40 E9 A6 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000271E958DE00, 16 bytes long.
 Data: <&#248;W&#163; &#246;           > F8 57 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000271E958EA30, 16 bytes long.
 Data: <&#216;W&#163; &#246;           > D8 57 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000271E958E850, 16 bytes long.
 Data: <P &#163; &#246;           > 50 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000271E958E3A0, 16 bytes long.
 Data: <0 &#163; &#246;           > 30 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000271E958E7B0, 16 bytes long.
 Data: <&#224; &#163; &#246;           > E0 02 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000271E958E490, 16 bytes long.
 Data: <  &#163; &#246;           > 10 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000271E958E300, 16 bytes long.
 Data: <p &#163; &#246;           > 70 04 A3 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000271E958DDB0, 16 bytes long.
 Data: < &#192;&#161; &#246;           > 18 C0 A1 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra