Task 38624036

Name p38_2_A27_A09_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND3532_0
Workunit 31574553
Created 22 Apr 2026, 8:53:41 UTC
Sent 22 Apr 2026, 8:53:41 UTC
Report deadline 27 Apr 2026, 8:53:41 UTC
Received 22 Apr 2026, 15:36:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 6 hours 40 min 55 sec
CPU time 6 hours 40 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.03 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:55:42 (25496): wrapper (7.9.26016): starting
01:55:42 (25496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A09_0.pdb
QB_A27_A09_0.xml
QB_A27_A09.inpcrd
QB_A27_A09_input.yaml
QB_A27_A09.pdb
QB_A27_A09.prmtop
QB_A27_A09_sys.xml
run.bat
run.sh
01:55:43 (25496): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:55:43 (25496): 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\1\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\1\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
08:35:36 (25496): C:/Windows/system32/cmd.exe exited; CPU time 24055.000000
08:35:36 (25496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 312634727 bytes.
Dumping objects ->
{3835320} normal block at 0x000001B4681D98F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001B4681D9B20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001B4681D9490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001B466394C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001B466395300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001B4681E8400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001B4663B9A00, 155 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) : {3835231} normal block at 0x000001B46638E060, 8 bytes long.
 Data: <  &#137;f&#180;   > 00 00 89 66 B4 01 00 00 
{3834583} normal block at 0x000001B4663BA100, 155 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 0x000001B46638D840, 8 bytes long.
 Data: <&#160;&#215;7f&#180;   > A0 D7 37 66 B4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B466381560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B466382670, 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 0x000001B466395900, 16 bytes long.
 Data: <&#248;j9f&#180;           > F8 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B466395B80, 16 bytes long.
 Data: <&#208;j9f&#180;           > D0 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B466391400, 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 0x000001B466395D60, 16 bytes long.
 Data: <&#168;j9f&#180;           > A8 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B466396620, 16 bytes long.
 Data: < j9f&#180;           > 80 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B466395E00, 16 bytes long.
 Data: <Xj9f&#180;           > 58 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B466396530, 16 bytes long.
 Data: <0j9f&#180;           > 30 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B466394EA0, 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 0x000001B4663964E0, 16 bytes long.
 Data: <&#168;&#242;7f&#180;           > A8 F2 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B4663910A0, 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 0x000001B466396030, 16 bytes long.
 Data: < &#242;7f&#180;           > 80 F2 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B466395FE0, 16 bytes long.
 Data: <X&#242;7f&#180;           > 58 F2 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B466395F90, 16 bytes long.
 Data: <0&#242;7f&#180;           > 30 F2 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B466396300, 16 bytes long.
 Data: < &#242;7f&#180;           > 08 F2 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B466396670, 16 bytes long.
 Data: <&#224;&#241;7f&#180;           > E0 F1 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B466396260, 16 bytes long.
 Data: <&#184;&#241;7f&#180;           > B8 F1 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B466390F20, 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 0x000001B466396580, 16 bytes long.
 Data: < &#241;7f&#180;           > 90 F1 37 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B46637F190, 320 bytes long.
 Data: < e9f&#180;     9f&#180;   > 80 65 39 66 B4 01 00 00 20 0F 39 66 B4 01 00 00 
{275} normal block at 0x000001B466395BD0, 16 bytes long.
 Data: < j9f&#180;           > 10 6A 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B466396490, 16 bytes long.
 Data: <&#232;i9f&#180;           > E8 69 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B4663911C0, 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 0x000001B466396440, 16 bytes long.
 Data: <&#192;i9f&#180;           > C0 69 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B466390F80, 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 0x000001B4663959F0, 16 bytes long.
 Data: < i9f&#180;           > 08 69 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B466396080, 16 bytes long.
 Data: <&#224;h9f&#180;           > E0 68 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B466395950, 16 bytes long.
 Data: <&#184;h9f&#180;           > B8 68 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B466395A90, 16 bytes long.
 Data: < h9f&#180;           > 90 68 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B466395860, 16 bytes long.
 Data: <hh9f&#180;           > 68 68 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B466395CC0, 16 bytes long.
 Data: <@h9f&#180;           > 40 68 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B466396350, 16 bytes long.
 Data: <&#240;O9f&#180;           > F0 4F 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B466394FF0, 40 bytes long.
 Data: <Pc9f&#180;    &#132; h&#180;   > 50 63 39 66 B4 01 00 00 00 84 1E 68 B4 01 00 00 
{261} normal block at 0x000001B466395F40, 16 bytes long.
 Data: < h9f&#180;           > 20 68 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B466395AE0, 16 bytes long.
 Data: <&#248;g9f&#180;           > F8 67 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B466391160, 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 0x000001B466395C20, 16 bytes long.
 Data: <&#208;g9f&#180;           > D0 67 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B4663967D0, 992 bytes long.
 Data: < \9f&#180;   ` 9f&#180;   > 20 5C 39 66 B4 01 00 00 60 11 39 66 B4 01 00 00 
{93} normal block at 0x000001B466390D40, 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 0x000001B46638DD40, 16 bytes long.
 Data: <`P9f&#180;           > 60 50 39 66 B4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B466395060, 40 bytes long.
 Data: <@&#221;8f&#180;   @ 9f&#180;   > 40 DD 38 66 B4 01 00 00 40 0D 39 66 B4 01 00 00 
{70} normal block at 0x000001B46638DE80, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B46638D570, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B46638DE30, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B46638DF70, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B46638D200, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B46638D4D0, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B46638DA70, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B46638D8E0, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B46638D480, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B46638D110, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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