Task 38623401

Name p38_2_A11_A33_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND8782_1
Workunit 31574017
Created 21 Apr 2026, 12:06:11 UTC
Sent 21 Apr 2026, 12:06:14 UTC
Report deadline 26 Apr 2026, 12:06:14 UTC
Received 21 Apr 2026, 16:40:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 4 hours 10 min 11 sec
CPU time 4 hours 10 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.93 MB
Peak swap size 5.35 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:08:10 (13152): wrapper (7.9.26016): starting
14:08:10 (13152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A33_0.pdb
QB_A11_A33_0.xml
QB_A11_A33.inpcrd
QB_A11_A33_input.yaml
QB_A11_A33.pdb
QB_A11_A33.prmtop
QB_A11_A33_sys.xml
run.bat
run.sh
14:08:11 (13152): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:08:11 (13152): 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 'E:\Boinc\Data\slots\11\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 'E:\Boinc\Data\slots\11\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
18:36:33 (13152): C:/Windows/system32/cmd.exe exited; CPU time 15011.484375
18:36:33 (13152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 270022393 bytes.
Dumping objects ->
{3835549} normal block at 0x00000254ABA34DD0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x00000254AD6D7050, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x00000254AD6D75F0, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x00000254AD6D7470, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x00000254AD6D6630, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x00000254ABA34CF0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x00000254ABA20FC0, 255 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) : {3835460} normal block at 0x00000254ABA2D6A0, 8 bytes long.
 Data: <  &#226;&#171;T   > 00 00 E2 AB 54 02 00 00 
{3834710} normal block at 0x00000254ABA21600, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000254ABA2E370, 8 bytes long.
 Data: <0In&#173;T   > 30 49 6E AD 54 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000254ABA214C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000254ABA21EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000254ABA35FC0, 16 bytes long.
 Data: <Xo&#163;&#171;T           > 58 6F A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000254ABA364C0, 16 bytes long.
 Data: <0o&#163;&#171;T           > 30 6F A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000254ABA30380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000254ABA35ED0, 16 bytes long.
 Data: < o&#163;&#171;T           > 08 6F A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000254ABA36380, 16 bytes long.
 Data: <&#224;n&#163;&#171;T           > E0 6E A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000254ABA368D0, 16 bytes long.
 Data: <&#184;n&#163;&#171;T           > B8 6E A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000254ABA36470, 16 bytes long.
 Data: < n&#163;&#171;T           > 90 6E A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000254ABA35070, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000254ABA36830, 16 bytes long.
 Data: <&#232;&#245;&#161;&#171;T           > E8 F5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000254ABA2FD80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000254ABA36560, 16 bytes long.
 Data: <&#192;&#245;&#161;&#171;T           > C0 F5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000254ABA35E80, 16 bytes long.
 Data: < &#245;&#161;&#171;T           > 98 F5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000254ABA36600, 16 bytes long.
 Data: <p&#245;&#161;&#171;T           > 70 F5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000254ABA362E0, 16 bytes long.
 Data: <H&#245;&#161;&#171;T           > 48 F5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000254ABA35CA0, 16 bytes long.
 Data: < &#245;&#161;&#171;T           > 20 F5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000254ABA36100, 16 bytes long.
 Data: <&#248;&#244;&#161;&#171;T           > F8 F4 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000254ABA30740, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000254ABA36420, 16 bytes long.
 Data: <&#208;&#244;&#161;&#171;T           > D0 F4 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000254ABA1F4D0, 320 bytes long.
 Data: < d&#163;&#171;T   @ &#163;&#171;T   > 20 64 A3 AB 54 02 00 00 40 07 A3 AB 54 02 00 00 
{277} normal block at 0x00000254ABA36290, 16 bytes long.
 Data: <pn&#163;&#171;T           > 70 6E A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000254ABA35D90, 16 bytes long.
 Data: <Hn&#163;&#171;T           > 48 6E A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000254ABA2FCC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000254ABA36330, 16 bytes long.
 Data: < n&#163;&#171;T           > 20 6E A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000254ABA2FBA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000254ABA35AC0, 16 bytes long.
 Data: <hm&#163;&#171;T           > 68 6D A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000254ABA35C50, 16 bytes long.
 Data: <@m&#163;&#171;T           > 40 6D A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000254ABA361F0, 16 bytes long.
 Data: < m&#163;&#171;T           > 18 6D A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000254ABA35C00, 16 bytes long.
 Data: <&#240;l&#163;&#171;T           > F0 6C A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000254ABA35B10, 16 bytes long.
 Data: <&#200;l&#163;&#171;T           > C8 6C A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000254ABA360B0, 16 bytes long.
 Data: <&#160;l&#163;&#171;T           > A0 6C A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000254ABA36880, 16 bytes long.
 Data: <PQ&#163;&#171;T           > 50 51 A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000254ABA35150, 40 bytes long.
 Data: < h&#163;&#171;T   &#240;L&#163;&#171;T   > 80 68 A3 AB 54 02 00 00 F0 4C A3 AB 54 02 00 00 
{263} normal block at 0x00000254ABA369C0, 16 bytes long.
 Data: < l&#163;&#171;T           > 80 6C A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000254ABA36060, 16 bytes long.
 Data: <Xl&#163;&#171;T           > 58 6C A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000254ABA30200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000254ABA36920, 16 bytes long.
 Data: <0l&#163;&#171;T           > 30 6C A3 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000254ABA36C30, 992 bytes long.
 Data: < i&#163;&#171;T     &#163;&#171;T   > 20 69 A3 AB 54 02 00 00 00 02 A3 AB 54 02 00 00 
{95} normal block at 0x00000254ABA303E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000254ABA2DC40, 16 bytes long.
 Data: <&#240;&#213;&#161;&#171;T           > F0 D5 A1 AB 54 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000254ABA1D5F0, 40 bytes long.
 Data: <@&#220;&#162;&#171;T   &#224; &#163;&#171;T   > 40 DC A2 AB 54 02 00 00 E0 03 A3 AB 54 02 00 00 
{72} normal block at 0x00000254ABA2DAB0, 16 bytes long.
 Data: < &#234;$ &#247;           > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000254ABA2D970, 16 bytes long.
 Data: <@&#233;$ &#247;           > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000254ABA2D920, 16 bytes long.
 Data: <&#248;W! &#247;           > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000254ABA2DA10, 16 bytes long.
 Data: <&#216;W! &#247;           > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000254ABA2DD30, 16 bytes long.
 Data: <P ! &#247;           > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000254ABA2DC90, 16 bytes long.
 Data: <0 ! &#247;           > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000254ABA2DA60, 16 bytes long.
 Data: <&#224; ! &#247;           > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000254ABA2D9C0, 16 bytes long.
 Data: <  ! &#247;           > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000254ABA2DFB0, 16 bytes long.
 Data: <p ! &#247;           > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000254ABA2E230, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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