Task 38622090

Name p38_2_A05_A24_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND5056_0
Workunit 31572904
Created 20 Apr 2026, 13:40:55 UTC
Sent 20 Apr 2026, 13:41:00 UTC
Report deadline 25 Apr 2026, 13:41:00 UTC
Received 20 Apr 2026, 20:26:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 41 min 21 sec
CPU time 2 hours 32 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.16 MB
Peak swap size 9.98 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:45:38 (55952): wrapper (7.9.26016): starting
13:45:38 (55952): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A24_0.pdb
QB_A05_A24_0.xml
QB_A05_A24.inpcrd
QB_A05_A24_input.yaml
QB_A05_A24.pdb
QB_A05_A24.prmtop
QB_A05_A24_sys.xml
run.bat
run.sh
13:45:39 (55952): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:45:39 (55952): 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\1\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\1\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
16:26:24 (55952): C:/Windows/system32/cmd.exe exited; CPU time 9168.609375
16:26:24 (55952): 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: 202455445 bytes.
Dumping objects ->
{3835547} normal block at 0x000001C242808160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001C242808010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001C242807D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001C242807FA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001C242807C90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001C24460E5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001C244621530, 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) : {3835458} normal block at 0x000001C2427FFF30, 8 bytes long.
 Data: <  zB&#194;   > 00 00 7A 42 C2 01 00 00 
{3834685} normal block at 0x000001C244621C10, 102 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 0x000001C242800110, 8 bytes long.
 Data: <piiD&#194;   > 70 69 69 44 C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C2427F36D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C2427F4590, 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 0x000001C242808A40, 16 bytes long.
 Data: <X&#149; B&#194;           > 58 95 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C242808400, 16 bytes long.
 Data: <0&#149; B&#194;           > 30 95 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C242803040, 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 0x000001C2428089F0, 16 bytes long.
 Data: < &#149; B&#194;           > 08 95 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C2428082C0, 16 bytes long.
 Data: <&#224;&#148; B&#194;           > E0 94 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C242808630, 16 bytes long.
 Data: <&#184;&#148; B&#194;           > B8 94 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C2428089A0, 16 bytes long.
 Data: < &#148; B&#194;           > 90 94 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C242807DE0, 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 0x000001C242808950, 16 bytes long.
 Data: <&#184;( B&#194;           > B8 28 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2428028C0, 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 0x000001C2428084F0, 16 bytes long.
 Data: < ( B&#194;           > 90 28 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2428088B0, 16 bytes long.
 Data: <h( B&#194;           > 68 28 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C242809170, 16 bytes long.
 Data: <@( B&#194;           > 40 28 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C242809030, 16 bytes long.
 Data: < ( B&#194;           > 18 28 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C242808AE0, 16 bytes long.
 Data: <&#240;' B&#194;           > F0 27 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2428090D0, 16 bytes long.
 Data: <&#200;' B&#194;           > C8 27 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C2428029E0, 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 0x000001C242808860, 16 bytes long.
 Data: <&#160;' B&#194;           > A0 27 7F 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2427F27A0, 320 bytes long.
 Data: <`  B&#194;   &#224;) B&#194;   > 60 88 80 42 C2 01 00 00 E0 29 80 42 C2 01 00 00 
{277} normal block at 0x000001C242809080, 16 bytes long.
 Data: <p&#148; B&#194;           > 70 94 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C242808BD0, 16 bytes long.
 Data: <H&#148; B&#194;           > 48 94 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C242803460, 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 0x000001C2428084A0, 16 bytes long.
 Data: < &#148; B&#194;           > 20 94 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C242803520, 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 0x000001C242808E50, 16 bytes long.
 Data: <h&#147; B&#194;           > 68 93 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C242808270, 16 bytes long.
 Data: <@&#147; B&#194;           > 40 93 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2428085E0, 16 bytes long.
 Data: < &#147; B&#194;           > 18 93 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C242808770, 16 bytes long.
 Data: <&#240;&#146; B&#194;           > F0 92 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C242808E00, 16 bytes long.
 Data: <&#200;&#146; B&#194;           > C8 92 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C242808720, 16 bytes long.
 Data: <&#160;&#146; B&#194;           > A0 92 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C242809120, 16 bytes long.
 Data: <p} B&#194;           > 70 7D 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C242807D70, 40 bytes long.
 Data: < &#145; B&#194;   &#224;&#229;`D&#194;   > 20 91 80 42 C2 01 00 00 E0 E5 60 44 C2 01 00 00 
{263} normal block at 0x000001C242808900, 16 bytes long.
 Data: < &#146; B&#194;           > 80 92 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C242808C20, 16 bytes long.
 Data: <X&#146; B&#194;           > 58 92 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C242802FE0, 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 0x000001C242808EA0, 16 bytes long.
 Data: <0&#146; B&#194;           > 30 92 80 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C242809230, 992 bytes long.
 Data: <&#160;&#142; B&#194;   &#224;/ B&#194;   > A0 8E 80 42 C2 01 00 00 E0 2F 80 42 C2 01 00 00 
{95} normal block at 0x000001C2428033A0, 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 0x000001C2427FFF80, 16 bytes long.
 Data: <0&#202;~B&#194;           > 30 CA 7E 42 C2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C2427ECA30, 40 bytes long.
 Data: < &#255; B&#194;   &#160;3 B&#194;   > 80 FF 7F 42 C2 01 00 00 A0 33 80 42 C2 01 00 00 
{72} normal block at 0x000001C242800610, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C242800B60, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C242800E80, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C2428005C0, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C242800B10, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C242800E30, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C242800A70, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C242800980, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C242800160, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C242800CA0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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