Task 38614663

Name p38_2_A02_A10_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND8799_0
Workunit 31567024
Created 17 Apr 2026, 13:42:38 UTC
Sent 17 Apr 2026, 13:53:42 UTC
Report deadline 22 Apr 2026, 13:53:42 UTC
Received 17 Apr 2026, 18:25:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 4 hours 26 min 25 sec
CPU time 4 hours 26 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.77 MB
Peak swap size 12.91 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
15:56:39 (12200): wrapper (7.9.26016): starting
15:56:39 (12200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
15:56:40 (12200): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:40 (12200): 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\2\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\2\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
20:19:59 (12200): C:/Windows/system32/cmd.exe exited; CPU time 15985.906250
20:19:59 (12200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 223444953 bytes.
Dumping objects ->
{3835652} normal block at 0x000001E23D4D5C10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000001E23D4D6380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x000001E23D4D6000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x000001E23D4D6460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x000001E23D4D5F90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x000001E23F05A8C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000001E23D4A88A0, 200 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) : {3835563} normal block at 0x000001E23D4A6200, 8 bytes long.
 Data: <  G=&#226;   > 00 00 47 3D E2 01 00 00 
{3834735} normal block at 0x000001E23D4A8680, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001E23D4A61B0, 8 bytes long.
 Data: <&#192;&#169;I=&#226;   > C0 A9 49 3D E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E23D4B12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E23D495B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E23D4B23F0, 16 bytes long.
 Data: <&#184;3K=&#226;           > B8 33 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E23D4B2DA0, 16 bytes long.
 Data: < 3K=&#226;           > 90 33 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E23D4ACB60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E23D4B3020, 16 bytes long.
 Data: <h3K=&#226;           > 68 33 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E23D4B2170, 16 bytes long.
 Data: <@3K=&#226;           > 40 33 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E23D4B2D50, 16 bytes long.
 Data: < 3K=&#226;           > 18 33 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E23D4B2350, 16 bytes long.
 Data: <&#240;2K=&#226;           > F0 32 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E23D4AAB30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E23D4B2580, 16 bytes long.
 Data: <&#200;ZI=&#226;           > C8 5A 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E23D4ACE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E23D4B2C10, 16 bytes long.
 Data: <&#160;ZI=&#226;           > A0 5A 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E23D4B28A0, 16 bytes long.
 Data: <xZI=&#226;           > 78 5A 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E23D4B2B20, 16 bytes long.
 Data: <PZI=&#226;           > 50 5A 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E23D4B23A0, 16 bytes long.
 Data: <(ZI=&#226;           > 28 5A 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E23D4B2AD0, 16 bytes long.
 Data: < ZI=&#226;           > 00 5A 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E23D4B2120, 16 bytes long.
 Data: <&#216;YI=&#226;           > D8 59 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E23D4AD7C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E23D4B2850, 16 bytes long.
 Data: <&#176;YI=&#226;           > B0 59 49 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E23D4959B0, 320 bytes long.
 Data: <P(K=&#226;   &#192;&#215;J=&#226;   > 50 28 4B 3D E2 01 00 00 C0 D7 4A 3D E2 01 00 00 
{268} normal block at 0x000001E23D4B2210, 16 bytes long.
 Data: <&#208;2K=&#226;           > D0 32 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E23D4B2710, 16 bytes long.
 Data: <&#168;2K=&#226;           > A8 32 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E23D4ACEC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E23D4B2D00, 16 bytes long.
 Data: < 2K=&#226;           > 80 32 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E23D4AD820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E23D4B2490, 16 bytes long.
 Data: <&#200;1K=&#226;           > C8 31 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E23D4B2530, 16 bytes long.
 Data: <&#160;1K=&#226;           > A0 31 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E23D4B2E90, 16 bytes long.
 Data: <x1K=&#226;           > 78 31 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E23D4B2CB0, 16 bytes long.
 Data: <P1K=&#226;           > 50 31 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E23D4B20D0, 16 bytes long.
 Data: <(1K=&#226;           > 28 31 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E23D4B2BC0, 16 bytes long.
 Data: < 1K=&#226;           > 00 31 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E23D4B2440, 16 bytes long.
 Data: <&#192;&#170;J=&#226;           > C0 AA 4A 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E23D4AAAC0, 40 bytes long.
 Data: <@$K=&#226;   &#192;&#168; ?&#226;   > 40 24 4B 3D E2 01 00 00 C0 A8 05 3F E2 01 00 00 
{254} normal block at 0x000001E23D4B2300, 16 bytes long.
 Data: <&#224;0K=&#226;           > E0 30 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E23D4B2990, 16 bytes long.
 Data: <&#184;0K=&#226;           > B8 30 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E23D4ACE60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E23D4B2F30, 16 bytes long.
 Data: < 0K=&#226;           > 90 30 4B 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E23D4B3090, 992 bytes long.
 Data: <0/K=&#226;   `&#206;J=&#226;   > 30 2F 4B 3D E2 01 00 00 60 CE 4A 3D E2 01 00 00 
{86} normal block at 0x000001E23D4ACD40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E23D4A6160, 16 bytes long.
 Data: <P&#170;J=&#226;           > 50 AA 4A 3D E2 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E23D4AAA50, 40 bytes long.
 Data: <`aJ=&#226;   @&#205;J=&#226;   > 60 61 4A 3D E2 01 00 00 40 CD 4A 3D E2 01 00 00 
{63} normal block at 0x000001E23D4A5C10, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E23D4A6520, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E23D4A6070, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E23D4A5BC0, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E23D4A67F0, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E23D4A5E90, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E23D4A6390, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E23D4A5E40, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E23D4A6480, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E23D4A5AD0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra