Task 38612356

Name p38_A34_A11_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND5046_0
Workunit 31564975
Created 16 Apr 2026, 6:15:38 UTC
Sent 16 Apr 2026, 6:15:41 UTC
Report deadline 21 Apr 2026, 6:15:41 UTC
Received 17 Apr 2026, 0:56:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 4 hours 56 min 17 sec
CPU time 4 hours 56 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.21 MB
Peak swap size 13.02 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:37:06 (37028): wrapper (7.9.26016): starting
21:37:06 (37028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A11_0.pdb
QB_A34_A11_0.xml
QB_A34_A11.inpcrd
QB_A34_A11_input.yaml
QB_A34_A11.pdb
QB_A34_A11.prmtop
QB_A34_A11_sys.xml
run.bat
run.sh
21:37:07 (37028): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:37:07 (37028): 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:\Boinc\004\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:\Boinc\004\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
02:53:10 (37028): C:/Windows/system32/cmd.exe exited; CPU time 17777.890625
02:53:10 (37028): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 619762933 bytes.
Dumping objects ->
{3835556} normal block at 0x0000017526FA49E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x0000017528CC4E70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x0000017528CC4E10, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x0000017528CC63D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x0000017528CC5C50, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000017526FA4430, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x0000017526FFD4E0, 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) : {3835467} normal block at 0x0000017526F9D880, 8 bytes long.
 Data: <  &#246;&u   > 00 00 F6 26 75 01 00 00 
{3834691} normal block at 0x0000017526FFCBF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017526F9D420, 8 bytes long.
 Data: < &#215;&#248;&u   > 10 D7 F8 26 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017526F91F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017526F8E410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000017526FA5AC0, 16 bytes long.
 Data: <&#184;b&#250;&u           > B8 62 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017526FA5DE0, 16 bytes long.
 Data: < b&#250;&u           > 90 62 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017526FA0FE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000017526FA5ED0, 16 bytes long.
 Data: <hb&#250;&u           > 68 62 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017526FA5D40, 16 bytes long.
 Data: <@b&#250;&u           > 40 62 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017526FA5340, 16 bytes long.
 Data: < b&#250;&u           > 18 62 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017526FA56B0, 16 bytes long.
 Data: <&#240;a&#250;&u           > F0 61 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017526FA4660, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000017526FA5CA0, 16 bytes long.
 Data: <&#248; &#249;&u           > F8 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017526FA0F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000017526FA5480, 16 bytes long.
 Data: <&#208; &#249;&u           > D0 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017526FA5890, 16 bytes long.
 Data: <&#168; &#249;&u           > A8 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017526FA58E0, 16 bytes long.
 Data: <  &#249;&u           > 80 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017526FA5430, 16 bytes long.
 Data: <X &#249;&u           > 58 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017526FA5610, 16 bytes long.
 Data: <0 &#249;&u           > 30 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017526FA55C0, 16 bytes long.
 Data: <  &#249;&u           > 08 13 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017526FA1340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000017526FA4FD0, 16 bytes long.
 Data: <&#224; &#249;&u           > E0 12 F9 26 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017526F912E0, 320 bytes long.
 Data: <&#208;O&#250;&u   @ &#250;&u   > D0 4F FA 26 75 01 00 00 40 13 FA 26 75 01 00 00 
{277} normal block at 0x0000017526FA52A0, 16 bytes long.
 Data: <&#208;a&#250;&u           > D0 61 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017526FA5E80, 16 bytes long.
 Data: <&#168;a&#250;&u           > A8 61 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017526FA0680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000017526FA51B0, 16 bytes long.
 Data: < a&#250;&u           > 80 61 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017526FA0EC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000017526FA5520, 16 bytes long.
 Data: <&#200;`&#250;&u           > C8 60 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017526FA5C50, 16 bytes long.
 Data: <&#160;`&#250;&u           > A0 60 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017526FA5D90, 16 bytes long.
 Data: <x`&#250;&u           > 78 60 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017526FA50C0, 16 bytes long.
 Data: <P`&#250;&u           > 50 60 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017526FA5BB0, 16 bytes long.
 Data: <(`&#250;&u           > 28 60 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017526FA5700, 16 bytes long.
 Data: < `&#250;&u           > 00 60 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017526FA5200, 16 bytes long.
 Data: <@G&#250;&u           > 40 47 FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017526FA4740, 40 bytes long.
 Data: < R&#250;&u   0D&#250;&u   > 00 52 FA 26 75 01 00 00 30 44 FA 26 75 01 00 00 
{263} normal block at 0x0000017526FA57A0, 16 bytes long.
 Data: <&#224;_&#250;&u           > E0 5F FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017526FA52F0, 16 bytes long.
 Data: <&#184;_&#250;&u           > B8 5F FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017526FA0DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000017526FA5160, 16 bytes long.
 Data: < _&#250;&u           > 90 5F FA 26 75 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017526FA5F90, 992 bytes long.
 Data: <`Q&#250;&u   &#160; &#250;&u   > 60 51 FA 26 75 01 00 00 A0 0D FA 26 75 01 00 00 
{95} normal block at 0x0000017526FA11C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000017526F9D650, 16 bytes long.
 Data: <&#208;&#252;&#248;&u           > D0 FC F8 26 75 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017526F8FCD0, 40 bytes long.
 Data: <P&#214;&#249;&u   &#192; &#250;&u   > 50 D6 F9 26 75 01 00 00 C0 11 FA 26 75 01 00 00 
{72} normal block at 0x0000017526F9D1F0, 16 bytes long.
 Data: < &#234;&#234;M&#246;           > 80 EA EA 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017526F9D330, 16 bytes long.
 Data: <@&#233;&#234;M&#246;           > 40 E9 EA 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017526F9CED0, 16 bytes long.
 Data: <&#248;W&#231;M&#246;           > F8 57 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017526F9CF70, 16 bytes long.
 Data: <&#216;W&#231;M&#246;           > D8 57 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017526F9DA60, 16 bytes long.
 Data: <P &#231;M&#246;           > 50 04 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017526F9D3D0, 16 bytes long.
 Data: <0 &#231;M&#246;           > 30 04 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017526F9DA10, 16 bytes long.
 Data: <&#224; &#231;M&#246;           > E0 02 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017526F9D6A0, 16 bytes long.
 Data: <  &#231;M&#246;           > 10 04 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017526F9D0B0, 16 bytes long.
 Data: <p &#231;M&#246;           > 70 04 E7 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017526F9D010, 16 bytes long.
 Data: < &#192;&#229;M&#246;           > 18 C0 E5 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra