Task 38608023

Name p38_A08_A06_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND6914_0
Workunit 31561443
Created 14 Apr 2026, 15:04:42 UTC
Sent 14 Apr 2026, 15:10:39 UTC
Report deadline 19 Apr 2026, 15:10:39 UTC
Received 14 Apr 2026, 23:55:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 7 hours 26 min 39 sec
CPU time 6 hours 40 min 36 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 736.12 MB
Peak swap size 19.05 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:29:32 (9584): wrapper (7.9.26016): starting
18:29:32 (9584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
18:29:34 (9584): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:29:34 (9584): 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
01:55:15 (9584): C:/Windows/system32/cmd.exe exited; CPU time 24036.343750
01:55:15 (9584): 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: 296892487 bytes.
Dumping objects ->
{3835226} normal block at 0x00000000005A3270, 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 0x00000000005A3040, 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 0x00000000005A2E80, 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 0x00000000005A30B0, 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 0x00000000005A2E10, 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 0x000000000267AD00, 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 0x00000000025DD270, 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 0x000000000059D080, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x00000000025DDD00, 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 0x000000000059C9A0, 8 bytes long.
 Data: <&#176;&#234;]     > B0 EA 5D 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000595C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000596990, 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 0x00000000005A2180, 16 bytes long.
 Data: < +Z             > 08 2B 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005A1F00, 16 bytes long.
 Data: <&#224;*Z             > E0 2A 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005A1560, 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 0x00000000005A1C30, 16 bytes long.
 Data: <&#184;*Z             > B8 2A 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005A1EB0, 16 bytes long.
 Data: < *Z             > 90 2A 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000000005A1A00, 16 bytes long.
 Data: <h*Z             > 68 2A 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000005A24F0, 16 bytes long.
 Data: <@*Z             > 40 2A 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005A2C50, 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 0x00000000005A1BE0, 16 bytes long.
 Data: < &#193;Y             > 88 C1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005A1440, 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 0x00000000005A1870, 16 bytes long.
 Data: <`&#193;Y             > 60 C1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005A1F50, 16 bytes long.
 Data: <8&#193;Y             > 38 C1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005A1820, 16 bytes long.
 Data: < &#193;Y             > 10 C1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005A19B0, 16 bytes long.
 Data: <&#232;&#192;Y             > E8 C0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000000005A2040, 16 bytes long.
 Data: <&#192;&#192;Y             > C0 C0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005A2720, 16 bytes long.
 Data: < &#192;Y             > 98 C0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005A1020, 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 0x00000000005A26D0, 16 bytes long.
 Data: <p&#192;Y             > 70 C0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000059C070, 320 bytes long.
 Data: <&#208;&Z       Z     > D0 26 5A 00 00 00 00 00 20 10 5A 00 00 00 00 00 
{267} normal block at 0x00000000005A1E10, 16 bytes long.
 Data: < *Z             > 20 2A 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005A2630, 16 bytes long.
 Data: <&#248;)Z             > F8 29 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005A0D20, 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 0x00000000005A1B40, 16 bytes long.
 Data: <&#208;)Z             > D0 29 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005A0FC0, 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 0x00000000005A24A0, 16 bytes long.
 Data: < )Z             > 18 29 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005A1B90, 16 bytes long.
 Data: <&#240;(Z             > F0 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005A1960, 16 bytes long.
 Data: <&#200;(Z             > C8 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005A1AF0, 16 bytes long.
 Data: <&#160;(Z             > A0 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000005A20E0, 16 bytes long.
 Data: <x(Z             > 78 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005A1DC0, 16 bytes long.
 Data: <P(Z             > 50 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005A2770, 16 bytes long.
 Data: < &#206;X             > 90 CE 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000058CE90, 40 bytes long.
 Data: <p'Z      &#173;g     > 70 27 5A 00 00 00 00 00 00 AD 67 02 00 00 00 00 
{253} normal block at 0x00000000005A1CD0, 16 bytes long.
 Data: <0(Z             > 30 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000005A2130, 16 bytes long.
 Data: < (Z             > 08 28 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000005A1500, 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 0x00000000005A1D20, 16 bytes long.
 Data: <&#224;'Z             > E0 27 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005A27E0, 992 bytes long.
 Data: <  Z       Z     > 20 1D 5A 00 00 00 00 00 00 15 5A 00 00 00 00 00 
{85} normal block at 0x00000000005A14A0, 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 0x000000000059CF40, 16 bytes long.
 Data: <&#160;&#194;X             > A0 C2 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000058C2A0, 40 bytes long.
 Data: <@&#207;Y     &#160; Z     > 40 CF 59 00 00 00 00 00 A0 14 5A 00 00 00 00 00 
{62} normal block at 0x000000000059C950, 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 0x000000000059D1C0, 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 0x000000000059CEF0, 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 0x000000000059CE00, 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 0x000000000059CFE0, 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 0x000000000059CBD0, 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 0x000000000059CDB0, 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 0x000000000059CC70, 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 0x000000000059C720, 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 0x000000000059CA90, 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