Task 38609576

Name p38_A23_A28_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND3919_2
Workunit 31561554
Created 15 Apr 2026, 0:52:50 UTC
Sent 15 Apr 2026, 0:52:55 UTC
Report deadline 20 Apr 2026, 0:52:55 UTC
Received 15 Apr 2026, 11:52:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 620997
Run time 10 hours 39 min 37 sec
CPU time 10 hours 39 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,610.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 626.41 MB
Peak swap size 6.82 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:57:44 (17968): wrapper (7.9.26016): starting
18:57:44 (17968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
18:57:45 (17968): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:57:45 (17968): 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\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:\ProgramData\BOINC\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
05:50:29 (17968): C:/Windows/system32/cmd.exe exited; CPU time 38377.359375
05:50:29 (17968): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 592407071 bytes.
Dumping objects ->
{3835559} normal block at 0x00000164B3B77300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x00000164B3B76FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x00000164B3B771B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835526} normal block at 0x00000164B1EB6E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x00000164B1EB6DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835484} normal block at 0x00000164B3B17690, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x00000164B1EDCDA0, 160 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 0x00000164B1EADF50, 8 bytes long.
 Data: <  A&#178;d   > 00 00 41 B2 64 01 00 00 
{3834693} normal block at 0x00000164B1EDD3C0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000164B1EAD960, 8 bytes long.
 Data: < g&#186;&#179;d   > 20 67 BA B3 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000164B1EA4D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000164B1EA5DE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000164B1EB8C00, 16 bytes long.
 Data: < &#158;&#235;&#177;d           > 98 9E EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000164B1EB9B00, 16 bytes long.
 Data: <p&#158;&#235;&#177;d           > 70 9E EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000164B1EB3110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000164B1EB9AB0, 16 bytes long.
 Data: <H&#158;&#235;&#177;d           > 48 9E EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000164B1EB9A60, 16 bytes long.
 Data: < &#158;&#235;&#177;d           > 20 9E EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000164B1EB90B0, 16 bytes long.
 Data: <&#248; &#235;&#177;d           > F8 9D EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000164B1EB8C50, 16 bytes long.
 Data: <&#208; &#235;&#177;d           > D0 9D EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000164B1EB6FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000164B1EB9150, 16 bytes long.
 Data: < &#234;&#233;&#177;d           > 88 EA E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000164B1EB2F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000164B1EB91A0, 16 bytes long.
 Data: <`&#234;&#233;&#177;d           > 60 EA E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000164B1EB8FC0, 16 bytes long.
 Data: <8&#234;&#233;&#177;d           > 38 EA E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000164B1EB97E0, 16 bytes long.
 Data: < &#234;&#233;&#177;d           > 10 EA E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000164B1EB94C0, 16 bytes long.
 Data: <&#232;&#233;&#233;&#177;d           > E8 E9 E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000164B1EB9790, 16 bytes long.
 Data: <&#192;&#233;&#233;&#177;d           > C0 E9 E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000164B1EB9970, 16 bytes long.
 Data: < &#233;&#233;&#177;d           > 98 E9 E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000164B1EB3230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000164B1EB8CF0, 16 bytes long.
 Data: <p&#233;&#233;&#177;d           > 70 E9 E9 B1 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000164B1E9E970, 320 bytes long.
 Data: <&#240;&#140;&#235;&#177;d   02&#235;&#177;d   > F0 8C EB B1 64 01 00 00 30 32 EB B1 64 01 00 00 
{276} normal block at 0x00000164B1EB96F0, 16 bytes long.
 Data: <&#176; &#235;&#177;d           > B0 9D EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000164B1EB9560, 16 bytes long.
 Data: <  &#235;&#177;d           > 88 9D EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000164B1EB3350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000164B1EB9470, 16 bytes long.
 Data: <` &#235;&#177;d           > 60 9D EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000164B1EB29F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000164B1EB9A10, 16 bytes long.
 Data: <&#168;&#156;&#235;&#177;d           > A8 9C EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000164B1EB93D0, 16 bytes long.
 Data: < &#156;&#235;&#177;d           > 80 9C EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000164B1EB96A0, 16 bytes long.
 Data: <X&#156;&#235;&#177;d           > 58 9C EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000164B1EB9010, 16 bytes long.
 Data: <0&#156;&#235;&#177;d           > 30 9C EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000164B1EB9060, 16 bytes long.
 Data: < &#156;&#235;&#177;d           > 08 9C EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000164B1EB9600, 16 bytes long.
 Data: <&#224;&#155;&#235;&#177;d           > E0 9B EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000164B1EB9100, 16 bytes long.
 Data: <`o&#235;&#177;d           > 60 6F EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000164B1EB6F60, 40 bytes long.
 Data: < &#145;&#235;&#177;d    v&#177;&#179;d   > 00 91 EB B1 64 01 00 00 90 76 B1 B3 64 01 00 00 
{262} normal block at 0x00000164B1EB9420, 16 bytes long.
 Data: <&#192;&#155;&#235;&#177;d           > C0 9B EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000164B1EB8F20, 16 bytes long.
 Data: < &#155;&#235;&#177;d           > 98 9B EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000164B1EB31D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000164B1EB99C0, 16 bytes long.
 Data: <p&#155;&#235;&#177;d           > 70 9B EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000164B1EB9B70, 992 bytes long.
 Data: <&#192; &#235;&#177;d   &#208;1&#235;&#177;d   > C0 99 EB B1 64 01 00 00 D0 31 EB B1 64 01 00 00 
{94} normal block at 0x00000164B1EB30B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000164B1EAD9B0, 16 bytes long.
 Data: <0t&#235;&#177;d           > 30 74 EB B1 64 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000164B1EB7430, 40 bytes long.
 Data: <&#176;&#217;&#234;&#177;d   &#176;0&#235;&#177;d   > B0 D9 EA B1 64 01 00 00 B0 30 EB B1 64 01 00 00 
{71} normal block at 0x00000164B1EAE4A0, 16 bytes long.
 Data: < &#234;l&#249;&#246;           > 80 EA 6C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000164B1EADBE0, 16 bytes long.
 Data: <@&#233;l&#249;&#246;           > 40 E9 6C F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000164B1EADCD0, 16 bytes long.
 Data: <&#248;Wi&#249;&#246;           > F8 57 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000164B1EAE310, 16 bytes long.
 Data: <&#216;Wi&#249;&#246;           > D8 57 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000164B1EAD6E0, 16 bytes long.
 Data: <P i&#249;&#246;           > 50 04 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000164B1EAD640, 16 bytes long.
 Data: <0 i&#249;&#246;           > 30 04 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000164B1EADB40, 16 bytes long.
 Data: <&#224; i&#249;&#246;           > E0 02 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000164B1EAE090, 16 bytes long.
 Data: <  i&#249;&#246;           > 10 04 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000164B1EADAF0, 16 bytes long.
 Data: <p i&#249;&#246;           > 70 04 69 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000164B1EAD8C0, 16 bytes long.
 Data: < &#192;g&#249;&#246;           > 18 C0 67 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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