Task 38616099

Name hif2a_A28_A34_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND4033_1
Workunit 31568117
Created 17 Apr 2026, 18:26:30 UTC
Sent 17 Apr 2026, 18:26:39 UTC
Report deadline 22 Apr 2026, 18:26:39 UTC
Received 17 Apr 2026, 20:49:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 21 min 23 sec
CPU time 2 hours 19 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.32 MB
Peak swap size 6.45 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:28:56 (21604): wrapper (7.9.26016): starting
14:28:56 (21604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A34_0.pdb
QB_A28_A34_0.xml
QB_A28_A34.inpcrd
QB_A28_A34_input.yaml
QB_A28_A34.pdb
QB_A28_A34.prmtop
QB_A28_A34_sys.xml
run.bat
run.sh
14:28:57 (21604): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:28:57 (21604): 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
16:49:28 (21604): C:/Windows/system32/cmd.exe exited; CPU time 8357.890625
16:49:28 (21604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 139768503 bytes.
Dumping objects ->
{3835467} normal block at 0x0000011A6DDE52D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000011A6DDE57A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000011A6DDE5650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x0000011A6DDE5180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x0000011A6DDE55E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x0000011A6FB067B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x0000011A6FB59C10, 102 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) : {3835378} normal block at 0x0000011A6DDDDFE0, 8 bytes long.
 Data: <  *n    > 00 00 2A 6E 1A 01 00 00 
{3834656} normal block at 0x0000011A6FB59690, 102 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 0x0000011A6DDDD810, 8 bytes long.
 Data: < &#220;&#220;m    > 00 DC DC 6D 1A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000011A6DDD0FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000011A6DDD2320, 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 0x0000011A6DDE6090, 16 bytes long.
 Data: < p&#222;m            > 08 70 DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000011A6DDE6040, 16 bytes long.
 Data: <&#224;o&#222;m            > E0 6F DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000011A6DDE07F0, 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 0x0000011A6DDE64F0, 16 bytes long.
 Data: <&#184;o&#222;m            > B8 6F DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011A6DDE6B80, 16 bytes long.
 Data: < o&#222;m            > 90 6F DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011A6DDE6860, 16 bytes long.
 Data: <ho&#222;m            > 68 6F DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011A6DDE5D70, 16 bytes long.
 Data: <@o&#222;m            > 40 6F DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011A6DDE56C0, 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 0x0000011A6DDE65E0, 16 bytes long.
 Data: <8 &#221;m            > 38 0C DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011A6DDE06D0, 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 0x0000011A6DDE63B0, 16 bytes long.
 Data: <  &#221;m            > 10 0C DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011A6DDE6360, 16 bytes long.
 Data: <&#232; &#221;m            > E8 0B DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000011A6DDE6810, 16 bytes long.
 Data: <&#192; &#221;m            > C0 0B DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011A6DDE67C0, 16 bytes long.
 Data: <  &#221;m            > 98 0B DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011A6DDE6310, 16 bytes long.
 Data: <p &#221;m            > 70 0B DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011A6DDE68B0, 16 bytes long.
 Data: <H &#221;m            > 48 0B DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011A6DDE00D0, 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 0x0000011A6DDE5FF0, 16 bytes long.
 Data: <  &#221;m            > 20 0B DD 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011A6DDD0B20, 320 bytes long.
 Data: <&#240;_&#222;m    &#208; &#222;m    > F0 5F DE 6D 1A 01 00 00 D0 00 DE 6D 1A 01 00 00 
{276} normal block at 0x0000011A6DDE5FA0, 16 bytes long.
 Data: < o&#222;m            > 20 6F DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011A6DDE6220, 16 bytes long.
 Data: <&#248;n&#222;m            > F8 6E DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011A6DDE05B0, 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 0x0000011A6DDE6630, 16 bytes long.
 Data: <&#208;n&#222;m            > D0 6E DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011A6DDDFEF0, 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 0x0000011A6DDE5F50, 16 bytes long.
 Data: < n&#222;m            > 18 6E DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011A6DDE5EB0, 16 bytes long.
 Data: <&#240;m&#222;m            > F0 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011A6DDE6B30, 16 bytes long.
 Data: <&#200;m&#222;m            > C8 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011A6DDE6400, 16 bytes long.
 Data: <&#160;m&#222;m            > A0 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011A6DDE6A40, 16 bytes long.
 Data: <xm&#222;m            > 78 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000011A6DDE6770, 16 bytes long.
 Data: <Pm&#222;m            > 50 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011A6DDE6950, 16 bytes long.
 Data: < U&#222;m            > 00 55 DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011A6DDE5500, 40 bytes long.
 Data: <Pi&#222;m    &#176;g&#176;o    > 50 69 DE 6D 1A 01 00 00 B0 67 B0 6F 1A 01 00 00 
{262} normal block at 0x0000011A6DDE69F0, 16 bytes long.
 Data: <0m&#222;m            > 30 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011A6DDE62C0, 16 bytes long.
 Data: < m&#222;m            > 08 6D DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000011A6DDDFB90, 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 0x0000011A6DDE6270, 16 bytes long.
 Data: <&#224;l&#222;m            > E0 6C DE 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011A6DDE6CE0, 992 bytes long.
 Data: <pb&#222;m     &#251;&#221;m    > 70 62 DE 6D 1A 01 00 00 90 FB DD 6D 1A 01 00 00 
{94} normal block at 0x0000011A6DDE0430, 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 0x0000011A6DDDDCC0, 16 bytes long.
 Data: <@&#243;&#220;m            > 40 F3 DC 6D 1A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000011A6DDCF340, 40 bytes long.
 Data: <&#192;&#220;&#221;m    0 &#222;m    > C0 DC DD 6D 1A 01 00 00 30 04 DE 6D 1A 01 00 00 
{71} normal block at 0x0000011A6DDDD720, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000011A6DDDDD60, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000011A6DDDE350, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000011A6DDDE170, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011A6DDDDC20, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011A6DDDD8B0, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011A6DDDDF40, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011A6DDDE0D0, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011A6DDDDB30, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011A6DDDE5D0, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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