Task 38609365

Name p38_A13_A31_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND5847_3
Workunit 31562420
Created 14 Apr 2026, 23:14:01 UTC
Sent 14 Apr 2026, 23:14:14 UTC
Report deadline 19 Apr 2026, 23:14:14 UTC
Received 15 Apr 2026, 2:53:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646851
Run time 3 hours 23 min 20 sec
CPU time 3 hours 23 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,627.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.20 MB
Peak swap size 9.91 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:36:47 (64888): wrapper (7.9.26016): starting
18:36:47 (64888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
18:36:48 (64888): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:36:48 (64888): 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_Data\slots\0\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_Data\slots\0\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
21:53:35 (64888): C:/Windows/system32/cmd.exe exited; CPU time 12200.296875
21:53:35 (64888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 266376053 bytes.
Dumping objects ->
{3835559} normal block at 0x00000272316206E0, 48 bytes long.
 Data: <PATH=C:\BOINC_Da> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835548} normal block at 0x00000272333C4890, 32 bytes long.
 Data: <HOME=C:\BOINC_Da> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835537} normal block at 0x00000272333C4290, 32 bytes long.
 Data: <TMP=C:\BOINC_Dat> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 74 
{3835526} normal block at 0x00000272333C4950, 32 bytes long.
 Data: <TEMP=C:\BOINC_Da> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835515} normal block at 0x00000272333C54F0, 32 bytes long.
 Data: <TMPDIR=C:\BOINC_> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5F 
{3835484} normal block at 0x0000027231620670, 48 bytes long.
 Data: <PATH=C:\BOINC_Da> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5F 44 61 
{3835473} normal block at 0x000002723338F0A0, 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) : {3835470} normal block at 0x000002723161D5F0, 8 bytes long.
 Data: <  _1r   > 00 00 5F 31 72 02 00 00 
{3834693} normal block at 0x000002723338EE90, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002723161DD70, 8 bytes long.
 Data: <pK=3r   > 70 4B 3D 33 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000272316113A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027231612580, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000027231625B60, 16 bytes long.
 Data: <&#232;ib1r           > E8 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027231626600, 16 bytes long.
 Data: <&#192;ib1r           > C0 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027231620C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000027231625F70, 16 bytes long.
 Data: < ib1r           > 98 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027231625F20, 16 bytes long.
 Data: <pib1r           > 70 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027231625A70, 16 bytes long.
 Data: <Hib1r           > 48 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027231625ED0, 16 bytes long.
 Data: < ib1r           > 20 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027231620AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000027231625B10, 16 bytes long.
 Data: < &#243;`1r           > 88 F3 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000272316214F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000027231625A20, 16 bytes long.
 Data: <`&#243;`1r           > 60 F3 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027231625E80, 16 bytes long.
 Data: <8&#243;`1r           > 38 F3 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027231626330, 16 bytes long.
 Data: < &#243;`1r           > 10 F3 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000272316258E0, 16 bytes long.
 Data: <&#232;&#242;`1r           > E8 F2 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027231625930, 16 bytes long.
 Data: <&#192;&#242;`1r           > C0 F2 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027231625890, 16 bytes long.
 Data: < &#242;`1r           > 98 F2 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027231620F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000027231626290, 16 bytes long.
 Data: <p&#242;`1r           > 70 F2 60 31 72 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002723160F270, 320 bytes long.
 Data: < bb1r   P b1r   > 90 62 62 31 72 02 00 00 50 0F 62 31 72 02 00 00 
{275} normal block at 0x0000027231626010, 16 bytes long.
 Data: < ib1r           > 00 69 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027231625980, 16 bytes long.
 Data: <&#216;hb1r           > D8 68 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027231621AF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000272316260B0, 16 bytes long.
 Data: <&#176;hb1r           > B0 68 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027231620EF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000272316257A0, 16 bytes long.
 Data: <&#248;gb1r           > F8 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000272316259D0, 16 bytes long.
 Data: <&#208;gb1r           > D0 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027231625E30, 16 bytes long.
 Data: <&#168;gb1r           > A8 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000272316262E0, 16 bytes long.
 Data: < gb1r           > 80 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000272316265B0, 16 bytes long.
 Data: <Xgb1r           > 58 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027231625CA0, 16 bytes long.
 Data: <0gb1r           > 30 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027231625840, 16 bytes long.
 Data: <@ b1r           > 40 04 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027231620440, 40 bytes long.
 Data: <@Xb1r   p b1r   > 40 58 62 31 72 02 00 00 70 06 62 31 72 02 00 00 
{261} normal block at 0x0000027231625DE0, 16 bytes long.
 Data: < gb1r           > 10 67 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027231625CF0, 16 bytes long.
 Data: <&#232;fb1r           > E8 66 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000272316213D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000027231626060, 16 bytes long.
 Data: <&#192;fb1r           > C0 66 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000272316266C0, 992 bytes long.
 Data: <``b1r   &#208; b1r   > 60 60 62 31 72 02 00 00 D0 13 62 31 72 02 00 00 
{93} normal block at 0x0000027231620FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002723161DF50, 16 bytes long.
 Data: <&#176; b1r           > B0 04 62 31 72 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000272316204B0, 40 bytes long.
 Data: <P&#223;a1r   &#176; b1r   > 50 DF 61 31 72 02 00 00 B0 0F 62 31 72 02 00 00 
{70} normal block at 0x000002723161D460, 16 bytes long.
 Data: < &#234;&#148;T&#247;           > 80 EA 94 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002723161D910, 16 bytes long.
 Data: <@&#233;&#148;T&#247;           > 40 E9 94 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002723161D2D0, 16 bytes long.
 Data: <&#248;W&#145;T&#247;           > F8 57 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002723161DE60, 16 bytes long.
 Data: <&#216;W&#145;T&#247;           > D8 57 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002723161D5A0, 16 bytes long.
 Data: <P &#145;T&#247;           > 50 04 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002723161D640, 16 bytes long.
 Data: <0 &#145;T&#247;           > 30 04 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002723161D8C0, 16 bytes long.
 Data: <&#224; &#145;T&#247;           > E0 02 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002723161D820, 16 bytes long.
 Data: <  &#145;T&#247;           > 10 04 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002723161D7D0, 16 bytes long.
 Data: <p &#145;T&#247;           > 70 04 91 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002723161E040, 16 bytes long.
 Data: < &#192; T&#247;           > 18 C0 8F 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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