Task 38620537

Name p38_2_A05_A33_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND8238_0
Workunit 31571684
Created 19 Apr 2026, 9:29:32 UTC
Sent 19 Apr 2026, 9:29:34 UTC
Report deadline 24 Apr 2026, 9:29:34 UTC
Received 19 Apr 2026, 11:59:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 611060
Run time 2 hours 28 min 43 sec
CPU time 2 hours 22 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,583.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.54 MB
Peak swap size 13.19 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:30:42 (120004): wrapper (7.9.26016): starting
02:30:42 (120004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
02:30:43 (120004): Library/usr/bin/tar.exe exited; CPU time 0.031250
02:30:43 (120004): 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
04:58:41 (120004): C:/Windows/system32/cmd.exe exited; CPU time 8545.875000
04:58:41 (120004): 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: 176282401 bytes.
Dumping objects ->
{3835510} normal block at 0x0000018CD95579E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835499} normal block at 0x0000018CD77E05C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835488} normal block at 0x0000018CD77E0A90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835477} normal block at 0x0000018CD77E0B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000018CD77E0550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835435} normal block at 0x0000018CD9567720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835424} normal block at 0x0000018CD957F170, 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) : {3835421} normal block at 0x0000018CD77DDBA0, 8 bytes long.
 Data: <  &#228;&#215;&#140;   > 00 00 E4 D7 8C 01 00 00 
{3834680} normal block at 0x0000018CD957E880, 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 0x0000018CD77DE000, 8 bytes long.
 Data: <&#192;R_&#217;&#140;   > C0 52 5F D9 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018CD77D1620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018CD77D24F0, 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 0x0000018CD77E5CA0, 16 bytes long.
 Data: <hg~&#215;&#140;           > 68 67 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018CD77E6380, 16 bytes long.
 Data: <@g~&#215;&#140;           > 40 67 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018CD77E1990, 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 0x0000018CD77E6150, 16 bytes long.
 Data: < g~&#215;&#140;           > 18 67 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018CD77E5FC0, 16 bytes long.
 Data: <&#240;f~&#215;&#140;           > F0 66 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018CD77E57F0, 16 bytes long.
 Data: <&#200;f~&#215;&#140;           > C8 66 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018CD77E57A0, 16 bytes long.
 Data: <&#160;f~&#215;&#140;           > A0 66 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018CD77E07F0, 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 0x0000018CD77E5750, 16 bytes long.
 Data: <h }&#215;&#140;           > 68 08 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018CD77E1690, 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 0x0000018CD77E59D0, 16 bytes long.
 Data: <@ }&#215;&#140;           > 40 08 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018CD77E5930, 16 bytes long.
 Data: <  }&#215;&#140;           > 18 08 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018CD77E63D0, 16 bytes long.
 Data: <&#240; }&#215;&#140;           > F0 07 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018CD77E56B0, 16 bytes long.
 Data: <&#200; }&#215;&#140;           > C8 07 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018CD77E6060, 16 bytes long.
 Data: <&#160; }&#215;&#140;           > A0 07 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018CD77E6330, 16 bytes long.
 Data: <x }&#215;&#140;           > 78 07 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018CD77E1630, 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 0x0000018CD77E62E0, 16 bytes long.
 Data: <P }&#215;&#140;           > 50 07 7D D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018CD77D0750, 320 bytes long.
 Data: <&#224;b~&#215;&#140;   0 ~&#215;&#140;   > E0 62 7E D7 8C 01 00 00 30 16 7E D7 8C 01 00 00 
{276} normal block at 0x0000018CD77E6290, 16 bytes long.
 Data: < f~&#215;&#140;           > 80 66 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018CD77E5F70, 16 bytes long.
 Data: <Xf~&#215;&#140;           > 58 66 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018CD77E0D90, 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 0x0000018CD77E5ED0, 16 bytes long.
 Data: <0f~&#215;&#140;           > 30 66 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018CD77E13F0, 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 0x0000018CD77E5610, 16 bytes long.
 Data: <xe~&#215;&#140;           > 78 65 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018CD77E5E30, 16 bytes long.
 Data: <Pe~&#215;&#140;           > 50 65 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018CD77E55C0, 16 bytes long.
 Data: <(e~&#215;&#140;           > 28 65 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018CD77E6240, 16 bytes long.
 Data: < e~&#215;&#140;           > 00 65 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018CD77E5A70, 16 bytes long.
 Data: <&#216;d~&#215;&#140;           > D8 64 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018CD77E5520, 16 bytes long.
 Data: <&#176;d~&#215;&#140;           > B0 64 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018CD77E5C50, 16 bytes long.
 Data: <  ~&#215;&#140;           > 00 04 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018CD77E0400, 40 bytes long.
 Data: <P\~&#215;&#140;    wV&#217;&#140;   > 50 5C 7E D7 8C 01 00 00 20 77 56 D9 8C 01 00 00 
{262} normal block at 0x0000018CD77E6010, 16 bytes long.
 Data: < d~&#215;&#140;           > 90 64 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018CD77E5980, 16 bytes long.
 Data: <hd~&#215;&#140;           > 68 64 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018CD77E0D30, 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 0x0000018CD77E5660, 16 bytes long.
 Data: <@d~&#215;&#140;           > 40 64 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018CD77E6440, 992 bytes long.
 Data: <`V~&#215;&#140;   0 ~&#215;&#140;   > 60 56 7E D7 8C 01 00 00 30 0D 7E D7 8C 01 00 00 
{94} normal block at 0x0000018CD77E1150, 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 0x0000018CD77DD330, 16 bytes long.
 Data: <&#208; ~&#215;&#140;           > D0 08 7E D7 8C 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000018CD77E08D0, 40 bytes long.
 Data: <0&#211;}&#215;&#140;   P ~&#215;&#140;   > 30 D3 7D D7 8C 01 00 00 50 11 7E D7 8C 01 00 00 
{71} normal block at 0x0000018CD77DD8D0, 16 bytes long.
 Data: < &#234;&#212;(&#246;           > 80 EA D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018CD77DD600, 16 bytes long.
 Data: <@&#233;&#212;(&#246;           > 40 E9 D4 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018CD77DD830, 16 bytes long.
 Data: <&#248;W&#209;(&#246;           > F8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018CD77DD6A0, 16 bytes long.
 Data: <&#216;W&#209;(&#246;           > D8 57 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018CD77DD920, 16 bytes long.
 Data: <P &#209;(&#246;           > 50 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018CD77DD470, 16 bytes long.
 Data: <0 &#209;(&#246;           > 30 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018CD77DE0F0, 16 bytes long.
 Data: <&#224; &#209;(&#246;           > E0 02 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018CD77DD240, 16 bytes long.
 Data: <  &#209;(&#246;           > 10 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018CD77DDF10, 16 bytes long.
 Data: <p &#209;(&#246;           > 70 04 D1 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018CD77DD380, 16 bytes long.
 Data: < &#192;&#207;(&#246;           > 18 C0 CF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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