Task 38623463

Name p38_2_A16_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_2-4-6-RND6344_0
Workunit 31574069
Created 21 Apr 2026, 13:38:37 UTC
Sent 21 Apr 2026, 13:38:40 UTC
Report deadline 26 Apr 2026, 13:38:40 UTC
Received 22 Apr 2026, 9:22:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 8 hours 59 min 9 sec
CPU time 8 hours 59 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.50 MB
Peak swap size 9.91 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:29:28 (24520): wrapper (7.9.26016): starting
03:29:28 (24520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
03:29:33 (24520): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:29:33 (24520): 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\6\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\6\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
12:22:00 (24520): C:/Windows/system32/cmd.exe exited; CPU time 32349.968750
12:22:00 (24520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 544882773 bytes.
Dumping objects ->
{3835593} normal block at 0x0000019A4AE08690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x0000019A4AE08620, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x0000019A4AE08310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x0000019A4AE08070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000019A49037560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x0000019A4AD7CBE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x0000019A49024E30, 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) : {3835504} normal block at 0x0000019A4902DA90, 8 bytes long.
 Data: <  AI&#154;   > 00 00 41 49 9A 01 00 00 
{3834720} normal block at 0x0000019A49024CF0, 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 0x0000019A4902D9F0, 8 bytes long.
 Data: <p&#231;&#200;J&#154;   > 70 E7 C8 4A 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019A490246B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000019A49025F30, 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 0x0000019A49039DE0, 16 bytes long.
 Data: < &#164; I&#154;           > 98 A4 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019A49039BB0, 16 bytes long.
 Data: <p&#164; I&#154;           > 70 A4 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000019A49033820, 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 0x0000019A49039840, 16 bytes long.
 Data: <H&#164; I&#154;           > 48 A4 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A49039250, 16 bytes long.
 Data: < &#164; I&#154;           > 20 A4 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019A490395C0, 16 bytes long.
 Data: <&#248;&#163; I&#154;           > F8 A3 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019A49039B10, 16 bytes long.
 Data: <&#208;&#163; I&#154;           > D0 A3 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A49037720, 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 0x0000019A49039200, 16 bytes long.
 Data: <&#168;8 I&#154;           > A8 38 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019A490338E0, 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 0x0000019A4903A0B0, 16 bytes long.
 Data: <&#128;8 I&#154;           > 80 38 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019A490397F0, 16 bytes long.
 Data: <X8 I&#154;           > 58 38 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019A49039E80, 16 bytes long.
 Data: <08 I&#154;           > 30 38 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A490397A0, 16 bytes long.
 Data: < 8 I&#154;           > 08 38 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A49039930, 16 bytes long.
 Data: <&#224;7 I&#154;           > E0 37 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A49039570, 16 bytes long.
 Data: <&#184;7 I&#154;           > B8 37 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A490337C0, 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 0x0000019A49039660, 16 bytes long.
 Data: <&#144;7 I&#154;           > 90 37 02 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A49023790, 320 bytes long.
 Data: <`&#150; I&#154;   &#192;7 I&#154;   > 60 96 03 49 9A 01 00 00 C0 37 03 49 9A 01 00 00 
{277} normal block at 0x0000019A49039750, 16 bytes long.
 Data: <&#176;&#163; I&#154;           > B0 A3 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019A49039B60, 16 bytes long.
 Data: < &#163; I&#154;           > 88 A3 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019A49033A60, 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 0x0000019A490399D0, 16 bytes long.
 Data: <`&#163; I&#154;           > 60 A3 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A49033BE0, 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 0x0000019A490392F0, 16 bytes long.
 Data: <&#168;&#162; I&#154;           > A8 A2 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019A49039F70, 16 bytes long.
 Data: <&#128;&#162; I&#154;           > 80 A2 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019A49039AC0, 16 bytes long.
 Data: <X&#162; I&#154;           > 58 A2 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019A49039F20, 16 bytes long.
 Data: <0&#162; I&#154;           > 30 A2 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A490391B0, 16 bytes long.
 Data: < &#162; I&#154;           > 08 A2 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A49039ED0, 16 bytes long.
 Data: <&#224;&#161; I&#154;           > E0 A1 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019A49039390, 16 bytes long.
 Data: <@v I&#154;           > 40 76 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019A49037640, 40 bytes long.
 Data: <&#144;&#147; I&#154;   &#224;&#203;&#215;J&#154;   > 90 93 03 49 9A 01 00 00 E0 CB D7 4A 9A 01 00 00 
{263} normal block at 0x0000019A49039520, 16 bytes long.
 Data: <&#192;&#161; I&#154;           > C0 A1 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019A49039340, 16 bytes long.
 Data: < &#161; I&#154;           > 98 A1 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019A49033460, 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 0x0000019A4903A100, 16 bytes long.
 Data: <p&#161; I&#154;           > 70 A1 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019A4903A170, 992 bytes long.
 Data: < &#161; I&#154;   `4 I&#154;   > 00 A1 03 49 9A 01 00 00 60 34 03 49 9A 01 00 00 
{95} normal block at 0x0000019A49032F20, 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 0x0000019A4902DCC0, 16 bytes long.
 Data: < x I&#154;           > 00 78 03 49 9A 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000019A49037800, 40 bytes long.
 Data: <&#192;&#220; I&#154;    / I&#154;   > C0 DC 02 49 9A 01 00 00 20 2F 03 49 9A 01 00 00 
{72} normal block at 0x0000019A4902E440, 16 bytes long.
 Data: <&#128;&#234;&#227; &#247;           > 80 EA E3 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000019A4902DF40, 16 bytes long.
 Data: <@&#233;&#227; &#247;           > 40 E9 E3 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000019A4902DFE0, 16 bytes long.
 Data: <&#248;W&#224; &#247;           > F8 57 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019A4902DAE0, 16 bytes long.
 Data: <&#216;W&#224; &#247;           > D8 57 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A4902E300, 16 bytes long.
 Data: <P &#224; &#247;           > 50 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A4902E350, 16 bytes long.
 Data: <0 &#224; &#247;           > 30 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A4902DBD0, 16 bytes long.
 Data: <&#224; &#224; &#247;           > E0 02 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A4902E530, 16 bytes long.
 Data: <  &#224; &#247;           > 10 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A4902DB80, 16 bytes long.
 Data: <p &#224; &#247;           > 70 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A4902E8A0, 16 bytes long.
 Data: < &#192;&#222; &#247;           > 18 C0 DE 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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