Task 38621312

Name p38_2_A19_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND0420_0
Workunit 31572199
Created 20 Apr 2026, 8:51:55 UTC
Sent 20 Apr 2026, 8:51:57 UTC
Report deadline 25 Apr 2026, 8:51:57 UTC
Received 20 Apr 2026, 23:58:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652087
Run time 7 hours 19 min 46 sec
CPU time 7 hours 9 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,950.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.03 MB
Peak swap size 3.81 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:39:43 (1764): wrapper (7.9.26016): starting
17:39:43 (1764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
17:39:45 (1764): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:39:45 (1764): 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\3\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\3\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
00:58:31 (1764): C:/Windows/system32/cmd.exe exited; CPU time 25788.625000
00:58:31 (1764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 334579503 bytes.
Dumping objects ->
{3835446} normal block at 0x00000159465E6340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835435} normal block at 0x00000159465E6260, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x00000159465E6180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835413} normal block at 0x00000159465E67A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x00000159465E65E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835371} normal block at 0x00000159481BA570, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835360} normal block at 0x00000159481CE160, 102 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) : {3835357} normal block at 0x00000159465DD7B0, 8 bytes long.
 Data: <  &#154;FY   > 00 00 9A 46 59 01 00 00 
{3834642} normal block at 0x00000159481CE630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000159465DD6C0, 8 bytes long.
 Data: <P  HY   > 50 08 0D 48 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000159465D0FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000159465D24C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000159465E51C0, 16 bytes long.
 Data: <8`^FY           > 38 60 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000159465E4AE0, 16 bytes long.
 Data: < `^FY           > 10 60 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000159465E05B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000159465E4A90, 16 bytes long.
 Data: <&#232;_^FY           > E8 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000159465E5300, 16 bytes long.
 Data: <&#192;_^FY           > C0 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000159465E5350, 16 bytes long.
 Data: < _^FY           > 98 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000159465E5030, 16 bytes long.
 Data: <p_^FY           > 70 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000159465E6650, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000159465E4B30, 16 bytes long.
 Data: <&#248; ]FY           > F8 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000159465E0EB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000159465E4FE0, 16 bytes long.
 Data: <&#208; ]FY           > D0 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000159465E4A40, 16 bytes long.
 Data: <&#168; ]FY           > A8 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000159465E49F0, 16 bytes long.
 Data: <  ]FY           > 80 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000159465E53F0, 16 bytes long.
 Data: <X ]FY           > 58 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000159465E53A0, 16 bytes long.
 Data: <0 ]FY           > 30 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000159465E55D0, 16 bytes long.
 Data: <  ]FY           > 08 05 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000159465E0D90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000159465E5580, 16 bytes long.
 Data: <&#224; ]FY           > E0 04 5D 46 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000159465D04E0, 320 bytes long.
 Data: < U^FY     ^FY   > 80 55 5E 46 59 01 00 00 90 0D 5E 46 59 01 00 00 
{272} normal block at 0x00000159465E49A0, 16 bytes long.
 Data: <P_^FY           > 50 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000159465E4950, 16 bytes long.
 Data: <(_^FY           > 28 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000159465E1210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000159465E58A0, 16 bytes long.
 Data: < _^FY           > 00 5F 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000159465E14B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000159465E4F90, 16 bytes long.
 Data: <H^^FY           > 48 5E 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000159465E5170, 16 bytes long.
 Data: < ^^FY           > 20 5E 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000159465E4C70, 16 bytes long.
 Data: <&#248;]^FY           > F8 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000159465E50D0, 16 bytes long.
 Data: <&#208;]^FY           > D0 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000159465E5800, 16 bytes long.
 Data: <&#168;]^FY           > A8 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000159465E5120, 16 bytes long.
 Data: < ]^FY           > 80 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000159465E5850, 16 bytes long.
 Data: < &#237;\FY           > 00 ED 5C 46 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000159465CED00, 40 bytes long.
 Data: <PX^FY   p&#165; HY   > 50 58 5E 46 59 01 00 00 70 A5 1B 48 59 01 00 00 
{258} normal block at 0x00000159465E5710, 16 bytes long.
 Data: <`]^FY           > 60 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000159465E56C0, 16 bytes long.
 Data: <8]^FY           > 38 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000159465E0AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000159465E4E50, 16 bytes long.
 Data: < ]^FY           > 10 5D 5E 46 59 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000159465E5D10, 992 bytes long.
 Data: <PN^FY   &#240; ^FY   > 50 4E 5E 46 59 01 00 00 F0 0A 5E 46 59 01 00 00 
{90} normal block at 0x00000159465E1330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000159465DDC10, 16 bytes long.
 Data: <&#192;&#196;\FY           > C0 C4 5C 46 59 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000159465CC4C0, 40 bytes long.
 Data: < &#220;]FY   0 ^FY   > 10 DC 5D 46 59 01 00 00 30 13 5E 46 59 01 00 00 
{67} normal block at 0x00000159465DDB70, 16 bytes long.
 Data: < &#234;&#148; &#246;           > 80 EA 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000159465DD710, 16 bytes long.
 Data: <@&#233;&#148; &#246;           > 40 E9 94 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000159465DCFE0, 16 bytes long.
 Data: <&#248;W&#145; &#246;           > F8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000159465DD080, 16 bytes long.
 Data: <&#216;W&#145; &#246;           > D8 57 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000159465DD4E0, 16 bytes long.
 Data: <P &#145; &#246;           > 50 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000159465DD800, 16 bytes long.
 Data: <0 &#145; &#246;           > 30 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000159465DDA80, 16 bytes long.
 Data: <&#224; &#145; &#246;           > E0 02 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000159465DD1C0, 16 bytes long.
 Data: <  &#145; &#246;           > 10 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000159465DDD00, 16 bytes long.
 Data: <p &#145; &#246;           > 70 04 91 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000159465DCF90, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 8F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra