Task 38622509

Name p38_2_A27_A23_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND2543_1
Workunit 31573198
Created 20 Apr 2026, 19:03:01 UTC
Sent 20 Apr 2026, 19:03:03 UTC
Report deadline 25 Apr 2026, 19:03:03 UTC
Received 21 Apr 2026, 4:08:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 4 hours 35 min 25 sec
CPU time 4 hours 35 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 679.84 MB
Peak swap size 6.92 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:39:06 (70532): wrapper (7.9.26016): starting
01:39:06 (70532): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
01:39:07 (70532): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:39:07 (70532): 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
06:08:12 (70532): C:/Windows/system32/cmd.exe exited; CPU time 16525.687500
06:08:12 (70532): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 311024395 bytes.
Dumping objects ->
{3835260} normal block at 0x000001CFA0DF65E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000001CFA0DF6500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001CFA0DF6D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x000001CFA0DF61F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001CFA0DF6810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x000001CFA296BFF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001CFA2A54E60, 141 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) : {3835171} normal block at 0x000001CFA0DC6780, 8 bytes long.
 Data: <  s&#162;&#207;   > 00 00 73 A2 CF 01 00 00 
{3834557} normal block at 0x000001CFA2A54300, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001CFA0DC7270, 8 bytes long.
 Data: <p &#229;&#160;&#207;   > 70 1D E5 A0 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CFA0DD17D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CFA0DB61B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001CFA0DD29F0, 16 bytes long.
 Data: <H?&#221;&#160;&#207;           > 48 3F DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CFA0DD2950, 16 bytes long.
 Data: < ?&#221;&#160;&#207;           > 20 3F DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CFA0DCC230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001CFA0DD2C20, 16 bytes long.
 Data: <&#248;>&#221;&#160;&#207;           > F8 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CFA0DD3170, 16 bytes long.
 Data: <&#208;>&#221;&#160;&#207;           > D0 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFA0DD3710, 16 bytes long.
 Data: <&#168;>&#221;&#160;&#207;           > A8 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CFA0DD2EF0, 16 bytes long.
 Data: < >&#221;&#160;&#207;           > 80 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFA0DCD720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001CFA0DD3120, 16 bytes long.
 Data: <Ha&#219;&#160;&#207;           > 48 61 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CFA0DCBF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001CFA0DD2900, 16 bytes long.
 Data: < a&#219;&#160;&#207;           > 20 61 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFA0DD3670, 16 bytes long.
 Data: <&#248;`&#219;&#160;&#207;           > F8 60 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFA0DD35D0, 16 bytes long.
 Data: <&#208;`&#219;&#160;&#207;           > D0 60 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CFA0DD3080, 16 bytes long.
 Data: <&#168;`&#219;&#160;&#207;           > A8 60 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFA0DD29A0, 16 bytes long.
 Data: < `&#219;&#160;&#207;           > 80 60 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CFA0DD2BD0, 16 bytes long.
 Data: <X`&#219;&#160;&#207;           > 58 60 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CFA0DCB810, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001CFA0DD2EA0, 16 bytes long.
 Data: <0`&#219;&#160;&#207;           > 30 60 DB A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFA0DB6030, 320 bytes long.
 Data: <&#160;.&#221;&#160;&#207;    &#184;&#220;&#160;&#207;   > A0 2E DD A0 CF 01 00 00 10 B8 DC A0 CF 01 00 00 
{274} normal block at 0x000001CFA0DD34E0, 16 bytes long.
 Data: <`>&#221;&#160;&#207;           > 60 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFA0DD2E50, 16 bytes long.
 Data: <8>&#221;&#160;&#207;           > 38 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFA0DCB7B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001CFA0DD3530, 16 bytes long.
 Data: < >&#221;&#160;&#207;           > 10 3E DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CFA0DCC470, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001CFA0DD2860, 16 bytes long.
 Data: <X=&#221;&#160;&#207;           > 58 3D DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CFA0DD36C0, 16 bytes long.
 Data: <0=&#221;&#160;&#207;           > 30 3D DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFA0DD2E00, 16 bytes long.
 Data: < =&#221;&#160;&#207;           > 08 3D DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFA0DD2AE0, 16 bytes long.
 Data: <&#224;<&#221;&#160;&#207;           > E0 3C DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CFA0DD3490, 16 bytes long.
 Data: <&#184;<&#221;&#160;&#207;           > B8 3C DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFA0DD3440, 16 bytes long.
 Data: < <&#221;&#160;&#207;           > 90 3C DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFA0DD2B80, 16 bytes long.
 Data: <&#240;&#219;&#220;&#160;&#207;           > F0 DB DC A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFA0DCDBF0, 40 bytes long.
 Data: < +&#221;&#160;&#207;   &#240;&#191;&#150;&#162;&#207;   > 80 2B DD A0 CF 01 00 00 F0 BF 96 A2 CF 01 00 00 
{260} normal block at 0x000001CFA0DD2A90, 16 bytes long.
 Data: <p<&#221;&#160;&#207;           > 70 3C DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFA0DD3030, 16 bytes long.
 Data: <H<&#221;&#160;&#207;           > 48 3C DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFA0DCB990, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001CFA0DD2A40, 16 bytes long.
 Data: < <&#221;&#160;&#207;           > 20 3C DD A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CFA0DD3C20, 992 bytes long.
 Data: <@*&#221;&#160;&#207;    &#185;&#220;&#160;&#207;   > 40 2A DD A0 CF 01 00 00 90 B9 DC A0 CF 01 00 00 
{92} normal block at 0x000001CFA0DCBCF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001CFA0DC67D0, 16 bytes long.
 Data: <&#208;&#213;&#220;&#160;&#207;           > D0 D5 DC A0 CF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CFA0DCD5D0, 40 bytes long.
 Data: <&#208;g&#220;&#160;&#207;   &#240;&#188;&#220;&#160;&#207;   > D0 67 DC A0 CF 01 00 00 F0 BC DC A0 CF 01 00 00 
{69} normal block at 0x000001CFA0DC6D20, 16 bytes long.
 Data: < &#234;]&#225;&#246;           > 80 EA 5D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CFA0DC6B90, 16 bytes long.
 Data: <@&#233;]&#225;&#246;           > 40 E9 5D E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CFA0DC6D70, 16 bytes long.
 Data: <&#248;WZ&#225;&#246;           > F8 57 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CFA0DC68C0, 16 bytes long.
 Data: <&#216;WZ&#225;&#246;           > D8 57 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CFA0DC7400, 16 bytes long.
 Data: <P Z&#225;&#246;           > 50 04 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CFA0DC7090, 16 bytes long.
 Data: <0 Z&#225;&#246;           > 30 04 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CFA0DC6E10, 16 bytes long.
 Data: <&#224; Z&#225;&#246;           > E0 02 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFA0DC6E60, 16 bytes long.
 Data: <  Z&#225;&#246;           > 10 04 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFA0DC7540, 16 bytes long.
 Data: <p Z&#225;&#246;           > 70 04 5A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CFA0DC7450, 16 bytes long.
 Data: < &#192;X&#225;&#246;           > 18 C0 58 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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