Task 38610632

Name p38_A31_A33_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND1606_3
Workunit 31561664
Created 15 Apr 2026, 11:45:14 UTC
Sent 15 Apr 2026, 11:45:25 UTC
Report deadline 20 Apr 2026, 11:45:25 UTC
Received 16 Apr 2026, 2:41:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 4 hours 5 min 31 sec
CPU time 3 hours 55 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.99 MB
Peak swap size 13.14 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:35:28 (22644): wrapper (7.9.26016): starting
15:35:28 (22644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
15:35:30 (22644): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:35:30 (22644): 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\BOINC2\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\BOINC2\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
19:40:12 (22644): C:/Windows/system32/cmd.exe exited; CPU time 14120.343750
19:40:12 (22644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 230734741 bytes.
Dumping objects ->
{3835650} normal block at 0x000002AF8E19A460, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x000002AF8E173E70, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x000002AF8E173E00, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x000002AF8E173D90, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000002AF8E173C40, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x000002AF8FF281E0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x000002AF8E16DDD0, 8 bytes long.
 Data: <   &#142;&#175;   > 00 00 14 8E AF 02 00 00 
{3833961} normal block at 0x000002AF8E16D560, 8 bytes long.
 Data: < &#216; &#142;&#175;   > 00 D8 15 8E AF 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AF8E161750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AF8E162450, 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 0x000002AF8E174B20, 16 bytes long.
 Data: <8[ &#142;&#175;           > 38 5B 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AF8E175250, 16 bytes long.
 Data: < [ &#142;&#175;           > 10 5B 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AF8E171030, 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 0x000002AF8E174F30, 16 bytes long.
 Data: <&#232;Z &#142;&#175;           > E8 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AF8E1756B0, 16 bytes long.
 Data: <&#192;Z &#142;&#175;           > C0 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AF8E174E40, 16 bytes long.
 Data: < Z &#142;&#175;           > 98 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AF8E174AD0, 16 bytes long.
 Data: <pZ &#142;&#175;           > 70 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AF8E173D20, 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 0x000002AF8E174A80, 16 bytes long.
 Data: <X  &#142;&#175;           > 58 08 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AF8E170EB0, 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 0x000002AF8E1755C0, 16 bytes long.
 Data: <0  &#142;&#175;           > 30 08 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AF8E174EE0, 16 bytes long.
 Data: <   &#142;&#175;           > 08 08 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AF8E174D00, 16 bytes long.
 Data: <&#224;  &#142;&#175;           > E0 07 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AF8E174DA0, 16 bytes long.
 Data: <&#184;  &#142;&#175;           > B8 07 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AF8E174A30, 16 bytes long.
 Data: <   &#142;&#175;           > 90 07 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AF8E1749E0, 16 bytes long.
 Data: <h  &#142;&#175;           > 68 07 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AF8E1712D0, 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 0x000002AF8E1748A0, 16 bytes long.
 Data: <@  &#142;&#175;           > 40 07 16 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AF8E160740, 320 bytes long.
 Data: <&#160;H &#142;&#175;   &#208;  &#142;&#175;   > A0 48 17 8E AF 02 00 00 D0 12 17 8E AF 02 00 00 
{276} normal block at 0x000002AF8E174CB0, 16 bytes long.
 Data: <PZ &#142;&#175;           > 50 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AF8E175390, 16 bytes long.
 Data: <(Z &#142;&#175;           > 28 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AF8E170E50, 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 0x000002AF8E175160, 16 bytes long.
 Data: < Z &#142;&#175;           > 00 5A 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AF8E171450, 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 0x000002AF8E175520, 16 bytes long.
 Data: <HY &#142;&#175;           > 48 59 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AF8E1754D0, 16 bytes long.
 Data: < Y &#142;&#175;           > 20 59 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AF8E175200, 16 bytes long.
 Data: <&#248;X &#142;&#175;           > F8 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AF8E1752F0, 16 bytes long.
 Data: <&#208;X &#142;&#175;           > D0 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AF8E1751B0, 16 bytes long.
 Data: <&#168;X &#142;&#175;           > A8 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AF8E174990, 16 bytes long.
 Data: < X &#142;&#175;           > 80 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AF8E175340, 16 bytes long.
 Data: < A &#142;&#175;           > 10 41 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AF8E174110, 40 bytes long.
 Data: <@S &#142;&#175;   &#224; &#242; &#175;   > 40 53 17 8E AF 02 00 00 E0 81 F2 8F AF 02 00 00 
{262} normal block at 0x000002AF8E175020, 16 bytes long.
 Data: <`X &#142;&#175;           > 60 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AF8E175750, 16 bytes long.
 Data: <8X &#142;&#175;           > 38 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AF8E171210, 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 0x000002AF8E1748F0, 16 bytes long.
 Data: < X &#142;&#175;           > 10 58 17 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AF8E175810, 992 bytes long.
 Data: <&#240;H &#142;&#175;      &#142;&#175;   > F0 48 17 8E AF 02 00 00 10 12 17 8E AF 02 00 00 
{94} normal block at 0x000002AF8E171150, 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 0x000002AF8E16DAB0, 16 bytes long.
 Data: <P&#239; &#142;&#175;           > 50 EF 15 8E AF 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AF8E15EF50, 40 bytes long.
 Data: <&#176;&#218; &#142;&#175;   P  &#142;&#175;   > B0 DA 16 8E AF 02 00 00 50 11 17 8E AF 02 00 00 
{71} normal block at 0x000002AF8E16DA60, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AF8E16D290, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AF8E16DB50, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AF8E16DBA0, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AF8E16D650, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AF8E16D880, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AF8E16DD80, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AF8E16D6A0, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AF8E16D240, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AF8E16D1A0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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