Task 38614860

Name p38_2_A07_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND6117_0
Workunit 31567217
Created 17 Apr 2026, 13:45:09 UTC
Sent 17 Apr 2026, 13:53:42 UTC
Report deadline 22 Apr 2026, 13:53:42 UTC
Received 17 Apr 2026, 22:44:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 4 hours 23 min 24 sec
CPU time 4 hours 23 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.01 MB
Peak swap size 12.92 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
20:21:16 (4960): wrapper (7.9.26016): starting
20:21:16 (4960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
20:21:18 (4960): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:18 (4960): 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\2\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\2\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
00:40:50 (4960): C:/Windows/system32/cmd.exe exited; CPU time 15804.328125
00:40:50 (4960): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 225299387 bytes.
Dumping objects ->
{3835652} normal block at 0x000001AF106754E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x000001AF10676190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x000001AF10675F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x000001AF106757F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x000001AF10676120, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x000001AF1219AB80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x000001AF10648090, 200 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) : {3835563} normal block at 0x000001AF10645FD0, 8 bytes long.
 Data: <  &#237; &#175;   > 00 00 ED 11 AF 01 00 00 
{3834735} normal block at 0x000001AF10647F80, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001AF10645850, 8 bytes long.
 Data: < ^# &#175;   > 20 5E 23 12 AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001AF10651220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF10635B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001AF10652A80, 16 bytes long.
 Data: < 3e &#175;           > 18 33 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF10652580, 16 bytes long.
 Data: <&#240;2e &#175;           > F0 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF1064D0C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001AF106520D0, 16 bytes long.
 Data: <&#200;2e &#175;           > C8 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF106524E0, 16 bytes long.
 Data: <&#160;2e &#175;           > A0 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AF10652BC0, 16 bytes long.
 Data: <x2e &#175;           > 78 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF10652620, 16 bytes long.
 Data: <P2e &#175;           > 50 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AF1064A940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001AF106522B0, 16 bytes long.
 Data: <&#200;Zc &#175;           > C8 5A 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF1064D7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001AF10652080, 16 bytes long.
 Data: <&#160;Zc &#175;           > A0 5A 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF10652F80, 16 bytes long.
 Data: <xZc &#175;           > 78 5A 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF10652A30, 16 bytes long.
 Data: <PZc &#175;           > 50 5A 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF10652EE0, 16 bytes long.
 Data: <(Zc &#175;           > 28 5A 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AF10652800, 16 bytes long.
 Data: < Zc &#175;           > 00 5A 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF10652490, 16 bytes long.
 Data: <&#216;Yc &#175;           > D8 59 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AF1064CEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001AF10652260, 16 bytes long.
 Data: <&#176;Yc &#175;           > B0 59 63 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF106359B0, 320 bytes long.
 Data: <`"e &#175;   &#224;&#206;d &#175;   > 60 22 65 10 AF 01 00 00 E0 CE 64 10 AF 01 00 00 
{268} normal block at 0x000001AF10652C60, 16 bytes long.
 Data: <02e &#175;           > 30 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF10652E40, 16 bytes long.
 Data: < 2e &#175;           > 08 32 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AF1064D4E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001AF106527B0, 16 bytes long.
 Data: <&#224;1e &#175;           > E0 31 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF1064CCA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001AF106528A0, 16 bytes long.
 Data: <(1e &#175;           > 28 31 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF106528F0, 16 bytes long.
 Data: < 1e &#175;           > 00 31 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF10652F30, 16 bytes long.
 Data: <&#216;0e &#175;           > D8 30 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AF10652030, 16 bytes long.
 Data: <&#176;0e &#175;           > B0 30 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF106529E0, 16 bytes long.
 Data: < 0e &#175;           > 88 30 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF10652710, 16 bytes long.
 Data: <`0e &#175;           > 60 30 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AF10652940, 16 bytes long.
 Data: <&#208;&#168;d &#175;           > D0 A8 64 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AF1064A8D0, 40 bytes long.
 Data: <@)e &#175;    &#171;  &#175;   > 40 29 65 10 AF 01 00 00 80 AB 19 12 AF 01 00 00 
{254} normal block at 0x000001AF106521C0, 16 bytes long.
 Data: <@0e &#175;           > 40 30 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AF10652990, 16 bytes long.
 Data: < 0e &#175;           > 18 30 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AF1064D060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001AF10652E90, 16 bytes long.
 Data: <&#240;/e &#175;           > F0 2F 65 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AF10652FF0, 992 bytes long.
 Data: < .e &#175;   `&#208;d &#175;   > 90 2E 65 10 AF 01 00 00 60 D0 64 10 AF 01 00 00 
{86} normal block at 0x000001AF1064D000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001AF10646520, 16 bytes long.
 Data: < &#174;d &#175;           > 10 AE 64 10 AF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001AF1064AE10, 40 bytes long.
 Data: < ed &#175;    &#208;d &#175;   > 20 65 64 10 AF 01 00 00 00 D0 64 10 AF 01 00 00 
{63} normal block at 0x000001AF10645C60, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF10645DA0, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF106463E0, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AF10646700, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AF10646390, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AF10645990, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AF10646660, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AF10646160, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AF10645A30, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AF106462F0, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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