Task 38618616

Name p38_2_A18_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0618_1
Workunit 31567711
Created 18 Apr 2026, 14:15:02 UTC
Sent 18 Apr 2026, 14:15:11 UTC
Report deadline 23 Apr 2026, 14:15:11 UTC
Received 19 Apr 2026, 6:51:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641444
Run time 4 hours 59 min 4 sec
CPU time 4 hours 36 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.70 MB
Peak swap size 5.42 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:52:44 (24008): wrapper (7.9.26016): starting
03:52:44 (24008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
03:52:46 (24008): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:46 (24008): 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 'D:\Boinc\slots\18\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 'D:\Boinc\slots\18\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
08:51:00 (24008): C:/Windows/system32/cmd.exe exited; CPU time 16596.109375
08:51:00 (24008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 332269917 bytes.
Dumping objects ->
{3835500} normal block at 0x0000026EE3928E00, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835489} normal block at 0x0000026EE553FD00, 32 bytes long.
 Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835478} normal block at 0x0000026EE5540A80, 32 bytes long.
 Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835467} normal block at 0x0000026EE553FB20, 32 bytes long.
 Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835456} normal block at 0x0000026EE553F5E0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835425} normal block at 0x0000026EE39291F0, 48 bytes long.
 Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835412} normal block at 0x0000026EE38FD5F0, 8 bytes long.
 Data: <  &#192;&#227;n   > 00 00 C0 E3 6E 02 00 00 
{3833967} normal block at 0x0000026EE38FD550, 8 bytes long.
 Data: <&#208;4X&#229;n   > D0 34 58 E5 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026EE38F0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000026EE38F1E80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000026EE3905900, 16 bytes long.
 Data: < j &#227;n           > 08 6A 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000026EE3906530, 16 bytes long.
 Data: <&#224;i &#227;n           > E0 69 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026EE3901D70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000026EE3905C20, 16 bytes long.
 Data: <&#184;i &#227;n           > B8 69 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026EE3905950, 16 bytes long.
 Data: < i &#227;n           > 90 69 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026EE3906350, 16 bytes long.
 Data: <hi &#227;n           > 68 69 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026EE3906080, 16 bytes long.
 Data: <@i &#227;n           > 40 69 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026EE38FFBE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000026EE3905EA0, 16 bytes long.
 Data: <&#248;&#244;&#142;&#227;n           > F8 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026EE3901E90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000026EE3905F90, 16 bytes long.
 Data: <&#208;&#244;&#142;&#227;n           > D0 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026EE39063A0, 16 bytes long.
 Data: <&#168;&#244;&#142;&#227;n           > A8 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026EE3906300, 16 bytes long.
 Data: < &#244;&#142;&#227;n           > 80 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026EE3906670, 16 bytes long.
 Data: <X&#244;&#142;&#227;n           > 58 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026EE3905E00, 16 bytes long.
 Data: <0&#244;&#142;&#227;n           > 30 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026EE3905B30, 16 bytes long.
 Data: < &#244;&#142;&#227;n           > 08 F4 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026EE3901D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000026EE3905770, 16 bytes long.
 Data: <&#224;&#243;&#142;&#227;n           > E0 F3 8E E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026EE38EF3E0, 320 bytes long.
 Data: <pW &#227;n      &#227;n   > 70 57 90 E3 6E 02 00 00 10 1D 90 E3 6E 02 00 00 
{279} normal block at 0x0000026EE39057C0, 16 bytes long.
 Data: < i &#227;n           > 20 69 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026EE3905D10, 16 bytes long.
 Data: <&#248;h &#227;n           > F8 68 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026EE3901BF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000026EE3905AE0, 16 bytes long.
 Data: <&#208;h &#227;n           > D0 68 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026EE3901CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000026EE39062B0, 16 bytes long.
 Data: < h &#227;n           > 18 68 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026EE3905860, 16 bytes long.
 Data: <&#240;g &#227;n           > F0 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026EE3906170, 16 bytes long.
 Data: <&#200;g &#227;n           > C8 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026EE3905BD0, 16 bytes long.
 Data: <&#160;g &#227;n           > A0 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026EE3905DB0, 16 bytes long.
 Data: <xg &#227;n           > 78 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026EE3906260, 16 bytes long.
 Data: <Pg &#227;n           > 50 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EE3905D60, 16 bytes long.
 Data: <p&#251; &#227;n           > 70 FB 8F E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026EE38FFB70, 40 bytes long.
 Data: <`] &#227;n   &#240;&#145;&#146;&#227;n   > 60 5D 90 E3 6E 02 00 00 F0 91 92 E3 6E 02 00 00 
{265} normal block at 0x0000026EE3906120, 16 bytes long.
 Data: <0g &#227;n           > 30 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026EE3905A90, 16 bytes long.
 Data: < g &#227;n           > 08 67 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026EE3901B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000026EE3906210, 16 bytes long.
 Data: <&#224;f &#227;n           > E0 66 90 E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026EE39066E0, 992 bytes long.
 Data: < b &#227;n      &#227;n   > 10 62 90 E3 6E 02 00 00 90 1B 90 E3 6E 02 00 00 
{97} normal block at 0x0000026EE3901B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000026EE38FD500, 16 bytes long.
 Data: <0&#246; &#227;n           > 30 F6 8F E3 6E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000026EE38FF630, 40 bytes long.
 Data: < &#213; &#227;n   0  &#227;n   > 00 D5 8F E3 6E 02 00 00 30 1B 90 E3 6E 02 00 00 
{74} normal block at 0x0000026EE38FD4B0, 16 bytes long.
 Data: < &#234;"&#161;&#246;           > 80 EA 22 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000026EE38FDEB0, 16 bytes long.
 Data: <@&#233;"&#161;&#246;           > 40 E9 22 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000026EE38FD8C0, 16 bytes long.
 Data: <&#248;W &#161;&#246;           > F8 57 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000026EE38FD690, 16 bytes long.
 Data: <&#216;W &#161;&#246;           > D8 57 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026EE38FE040, 16 bytes long.
 Data: <P  &#161;&#246;           > 50 04 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026EE38FDBE0, 16 bytes long.
 Data: <0  &#161;&#246;           > 30 04 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026EE38FD5A0, 16 bytes long.
 Data: <&#224;  &#161;&#246;           > E0 02 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026EE38FD320, 16 bytes long.
 Data: <   &#161;&#246;           > 10 04 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026EE38FDFA0, 16 bytes long.
 Data: <p  &#161;&#246;           > 70 04 1F A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026EE38FDAA0, 16 bytes long.
 Data: < &#192; &#161;&#246;           > 18 C0 1D A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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