Task 38617912

Name p38_A30_A33_r0_2-QUICO_ATM_OpenFF_p38-2-6-RND1903_0
Workunit 31569487
Created 18 Apr 2026, 8:27:16 UTC
Sent 18 Apr 2026, 8:27:20 UTC
Report deadline 23 Apr 2026, 8:27:20 UTC
Received 18 Apr 2026, 20:39:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 16 min 30 sec
CPU time 4 hours 16 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.23 MB
Peak swap size 12.90 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:41:28 (13264): wrapper (7.9.26016): starting
18:41:28 (13264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
18:41:30 (13264): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:41:30 (13264): 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
22:45:05 (13264): C:/Windows/system32/cmd.exe exited; CPU time 15390.765625
22:45:05 (13264): 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: 201708279 bytes.
Dumping objects ->
{3835332} normal block at 0x0000022502350D10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x00000225023514F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x0000022502350A70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x0000022502350BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000022502351090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x00000225023FDA40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000225023703B0, 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) : {3835243} normal block at 0x0000022500688050, 8 bytes long.
 Data: <    %   > 00 00 0D 02 25 02 00 00 
{3834597} normal block at 0x0000022502370810, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000022500687740, 8 bytes long.
 Data: <p)v %   > 70 29 76 00 25 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000225006935B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022500675EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000022500694FF0, 16 bytes long.
 Data: <XXi %           > 58 58 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000225006952C0, 16 bytes long.
 Data: <0Xi %           > 30 58 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002250068DD50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000022500694FA0, 16 bytes long.
 Data: < Xi %           > 08 58 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022500694E10, 16 bytes long.
 Data: <&#224;Wi %           > E0 57 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022500695270, 16 bytes long.
 Data: <&#184;Wi %           > B8 57 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022500694690, 16 bytes long.
 Data: < Wi %           > 90 57 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002250068C8C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000022500695220, 16 bytes long.
 Data: < ^g %           > 88 5E 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002250068DFF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000022500694D20, 16 bytes long.
 Data: <`^g %           > 60 5E 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022500694C80, 16 bytes long.
 Data: <8^g %           > 38 5E 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022500694F50, 16 bytes long.
 Data: < ^g %           > 10 5E 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022500694CD0, 16 bytes long.
 Data: <&#232;]g %           > E8 5D 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022500694C30, 16 bytes long.
 Data: <&#192;]g %           > C0 5D 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022500694B90, 16 bytes long.
 Data: < ]g %           > 98 5D 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002250068DB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000022500694AF0, 16 bytes long.
 Data: <p]g %           > 70 5D 67 00 25 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022500675D70, 320 bytes long.
 Data: <&#240;Ji %    &#219;h %   > F0 4A 69 00 25 02 00 00 10 DB 68 00 25 02 00 00 
{279} normal block at 0x0000022500694640, 16 bytes long.
 Data: <pWi %           > 70 57 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022500694A00, 16 bytes long.
 Data: <HWi %           > 48 57 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002250068E0B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000022500694BE0, 16 bytes long.
 Data: < Wi %           > 20 57 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002250068DF30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000022500694960, 16 bytes long.
 Data: <hVi %           > 68 56 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022500694A50, 16 bytes long.
 Data: <@Vi %           > 40 56 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022500694AA0, 16 bytes long.
 Data: < Vi %           > 18 56 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022500694910, 16 bytes long.
 Data: <&#240;Ui %           > F0 55 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000225006945F0, 16 bytes long.
 Data: <&#200;Ui %           > C8 55 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022500694EB0, 16 bytes long.
 Data: <&#160;Ui %           > A0 55 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000225006950E0, 16 bytes long.
 Data: < &#199;h %           > 00 C7 68 00 25 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002250068C700, 40 bytes long.
 Data: <&#224;Pi %   @&#218;? %   > E0 50 69 00 25 02 00 00 40 DA 3F 02 25 02 00 00 
{265} normal block at 0x0000022500694B40, 16 bytes long.
 Data: < Ui %           > 80 55 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000225006951D0, 16 bytes long.
 Data: <XUi %           > 58 55 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002250068DC90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x00000225006949B0, 16 bytes long.
 Data: <0Ui %           > 30 55 69 00 25 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022500695530, 992 bytes long.
 Data: <&#176;Ii %    &#220;h %   > B0 49 69 00 25 02 00 00 90 DC 68 00 25 02 00 00 
{97} normal block at 0x000002250068DBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x00000225006881E0, 16 bytes long.
 Data: <&#176;&#197;h %           > B0 C5 68 00 25 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002250068C5B0, 40 bytes long.
 Data: <&#224; h %   &#208;&#219;h %   > E0 81 68 00 25 02 00 00 D0 DB 68 00 25 02 00 00 
{74} normal block at 0x0000022500688370, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022500688280, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022500687650, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022500687AB0, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022500687E20, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022500688190, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022500688000, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022500687B00, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022500688140, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022500687880, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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