Task 38612434

Name p38_A34_A11_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND2678_0
Workunit 31565046
Created 16 Apr 2026, 7:12:54 UTC
Sent 16 Apr 2026, 7:13:02 UTC
Report deadline 21 Apr 2026, 7:13:02 UTC
Received 16 Apr 2026, 11:29:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 4 hours 16 min 24 sec
CPU time 4 hours 16 min 24 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 696.59 MB
Peak swap size 6.75 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:14:16 (5180): wrapper (7.9.26016): starting
03:14:16 (5180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A11_0.pdb
QB_A34_A11_0.xml
QB_A34_A11.inpcrd
QB_A34_A11_input.yaml
QB_A34_A11.pdb
QB_A34_A11.prmtop
QB_A34_A11_sys.xml
run.bat
run.sh
03:14:17 (5180): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:14:17 (5180): 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
07:29:03 (5180): C:/Windows/system32/cmd.exe exited; CPU time 15384.015625
07:29:03 (5180): 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: 255800133 bytes.
Dumping objects ->
{3835467} normal block at 0x000001757B0766E0, 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 0x000001757B076670, 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 0x000001757B076590, 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 0x000001757B076440, 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 0x000001757B076980, 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 0x000001757CD2A8B0, 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 0x000001757CD3FE00, 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 0x000001757B06E500, 8 bytes long.
 Data: <  P{u   > 00 00 50 7B 75 01 00 00 
{3834656} normal block at 0x000001757CD3FF60, 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 0x000001757B06F310, 8 bytes long.
 Data: < \ {u   > 00 5C 07 7B 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001757B061740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001757B062BF0, 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 0x000001757B0773C0, 16 bytes long.
 Data: <&#232;} {u           > E8 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001757B077690, 16 bytes long.
 Data: <&#192;} {u           > C0 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001757B070D30, 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 0x000001757B077640, 16 bytes long.
 Data: < } {u           > 98 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001757B076BA0, 16 bytes long.
 Data: <p} {u           > 70 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001757B076E20, 16 bytes long.
 Data: <H} {u           > 48 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001757B0770F0, 16 bytes long.
 Data: < } {u           > 20 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001757B076750, 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 0x000001757B0770A0, 16 bytes long.
 Data: <(. {u           > 28 2E 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001757B070A90, 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 0x000001757B077410, 16 bytes long.
 Data: < . {u           > 00 2E 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001757B076FB0, 16 bytes long.
 Data: <&#216;- {u           > D8 2D 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001757B0771E0, 16 bytes long.
 Data: <&#176;- {u           > B0 2D 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001757B076D30, 16 bytes long.
 Data: < - {u           > 88 2D 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001757B076C90, 16 bytes long.
 Data: <`- {u           > 60 2D 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001757B077870, 16 bytes long.
 Data: <8- {u           > 38 2D 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001757B0716F0, 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 0x000001757B076CE0, 16 bytes long.
 Data: < - {u           > 10 2D 06 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001757B062D10, 320 bytes long.
 Data: <&#224;l {u   &#240;  {u   > E0 6C 07 7B 75 01 00 00 F0 16 07 7B 75 01 00 00 
{276} normal block at 0x000001757B077960, 16 bytes long.
 Data: < } {u           > 00 7D 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001757B0772D0, 16 bytes long.
 Data: <&#216;| {u           > D8 7C 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001757B071330, 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 0x000001757B076EC0, 16 bytes long.
 Data: <&#176;| {u           > B0 7C 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001757B0709D0, 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 0x000001757B076F10, 16 bytes long.
 Data: <&#248;{ {u           > F8 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001757B0775F0, 16 bytes long.
 Data: <&#208;{ {u           > D0 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001757B077500, 16 bytes long.
 Data: <&#168;{ {u           > A8 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001757B076C40, 16 bytes long.
 Data: < { {u           > 80 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001757B076B50, 16 bytes long.
 Data: <X{ {u           > 58 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001757B0778C0, 16 bytes long.
 Data: <0{ {u           > 30 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001757B076DD0, 16 bytes long.
 Data: <&#160;h {u           > A0 68 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001757B0768A0, 40 bytes long.
 Data: <&#208;m {u   &#176;&#168;&#210;|u   > D0 6D 07 7B 75 01 00 00 B0 A8 D2 7C 75 01 00 00 
{262} normal block at 0x000001757B077050, 16 bytes long.
 Data: < { {u           > 10 7B 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001757B076B00, 16 bytes long.
 Data: <&#232;z {u           > E8 7A 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001757B0712D0, 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 0x000001757B077A50, 16 bytes long.
 Data: <&#192;z {u           > C0 7A 07 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001757B077AC0, 992 bytes long.
 Data: <Pz {u   &#208;  {u   > 50 7A 07 7B 75 01 00 00 D0 12 07 7B 75 01 00 00 
{94} normal block at 0x000001757B070BB0, 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 0x000001757B06E870, 16 bytes long.
 Data: <`&#215; {u           > 60 D7 05 7B 75 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001757B05D760, 40 bytes long.
 Data: <p&#232; {u   &#176;  {u   > 70 E8 06 7B 75 01 00 00 B0 0B 07 7B 75 01 00 00 
{71} normal block at 0x000001757B06E550, 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 0x000001757B06EBE0, 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 0x000001757B06EF50, 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 0x000001757B06E7D0, 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 0x000001757B06E780, 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 0x000001757B06EAA0, 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 0x000001757B06EF00, 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 0x000001757B06F040, 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 0x000001757B06F0E0, 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 0x000001757B06ECD0, 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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