Task 38642888

Name cdk8_A16_A14_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND7220_0
Workunit 31589522
Created 7 May 2026, 5:29:35 UTC
Sent 7 May 2026, 5:29:39 UTC
Report deadline 12 May 2026, 5:29:39 UTC
Received 10 May 2026, 4:23:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 1 days 4 hours 1 min 3 sec
CPU time 1 days 4 hours 1 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,880.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 942.98 MB
Peak swap size 13.10 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:43:36 (17088): wrapper (7.9.26016): starting
02:43:36 (17088): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
run.bat
run.sh
02:43:39 (17088): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:43:39 (17088): 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 'E:\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 'E:\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
06:22:33 (17088): C:/Windows/system32/cmd.exe exited; CPU time 100863.671875
06:22:33 (17088): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 1317559523 bytes.
Dumping objects ->
{3835316} normal block at 0x00000189A4294750, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835305} normal block at 0x00000189A5FA4EF0, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835294} normal block at 0x00000189A5FA5AF0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835283} normal block at 0x00000189A5FA5010, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835272} normal block at 0x00000189A5FA4E30, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835241} normal block at 0x00000189A42947C0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835230} normal block at 0x00000189A5F6B9A0, 100 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) : {3835227} normal block at 0x00000189A428E8C0, 8 bytes long.
 Data: <  &&#164;&#137;   > 00 00 26 A4 89 01 00 00 
{3834580} normal block at 0x00000189A5F6BB80, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000189A428EDC0, 8 bytes long.
 Data: <`2&#251;&#165;&#137;   > 60 32 FB A5 89 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000189A4290520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000189A427EE50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000189A42950F0, 16 bytes long.
 Data: <8c)&#164;&#137;           > 38 63 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000189A4295640, 16 bytes long.
 Data: < c)&#164;&#137;           > 10 63 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000189A428F510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000189A4295AF0, 16 bytes long.
 Data: <&#232;b)&#164;&#137;           > E8 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000189A42950A0, 16 bytes long.
 Data: <&#192;b)&#164;&#137;           > C0 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000189A4295D20, 16 bytes long.
 Data: < b)&#164;&#137;           > 98 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000189A42955A0, 16 bytes long.
 Data: <pb)&#164;&#137;           > 70 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000189A4294A60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000189A4295320, 16 bytes long.
 Data: <h&#248;'&#164;&#137;           > 68 F8 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000189A42900B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000189A4295050, 16 bytes long.
 Data: <@&#248;'&#164;&#137;           > 40 F8 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000189A4295280, 16 bytes long.
 Data: < &#248;'&#164;&#137;           > 18 F8 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000189A42959B0, 16 bytes long.
 Data: <&#240;&#247;'&#164;&#137;           > F0 F7 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000189A4295820, 16 bytes long.
 Data: <&#200;&#247;'&#164;&#137;           > C8 F7 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000189A42954B0, 16 bytes long.
 Data: <&#160;&#247;'&#164;&#137;           > A0 F7 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000189A4295730, 16 bytes long.
 Data: <x&#247;'&#164;&#137;           > 78 F7 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000189A428FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000189A4295C80, 16 bytes long.
 Data: <P&#247;'&#164;&#137;           > 50 F7 27 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000189A427F750, 320 bytes long.
 Data: < \)&#164;&#137;   p&#251;(&#164;&#137;   > 80 5C 29 A4 89 01 00 00 70 FB 28 A4 89 01 00 00 
{275} normal block at 0x00000189A42955F0, 16 bytes long.
 Data: <Pb)&#164;&#137;           > 50 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000189A4295E60, 16 bytes long.
 Data: <(b)&#164;&#137;           > 28 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000189A428FD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000189A4295460, 16 bytes long.
 Data: < b)&#164;&#137;           > 00 62 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000189A4290410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000189A4295E10, 16 bytes long.
 Data: <Ha)&#164;&#137;           > 48 61 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000189A4295960, 16 bytes long.
 Data: < a)&#164;&#137;           > 20 61 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000189A4295F50, 16 bytes long.
 Data: <&#248;`)&#164;&#137;           > F8 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000189A4295B90, 16 bytes long.
 Data: <&#208;`)&#164;&#137;           > D0 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000189A4295AA0, 16 bytes long.
 Data: <&#168;`)&#164;&#137;           > A8 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000189A42956E0, 16 bytes long.
 Data: < `)&#164;&#137;           > 80 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000189A4295550, 16 bytes long.
 Data: <&#240;I)&#164;&#137;           > F0 49 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000189A42949F0, 40 bytes long.
 Data: <PU)&#164;&#137;   &#192;G)&#164;&#137;   > 50 55 29 A4 89 01 00 00 C0 47 29 A4 89 01 00 00 
{261} normal block at 0x00000189A42953C0, 16 bytes long.
 Data: <``)&#164;&#137;           > 60 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000189A4295230, 16 bytes long.
 Data: <8`)&#164;&#137;           > 38 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000189A428FB10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000189A4295FA0, 16 bytes long.
 Data: < `)&#164;&#137;           > 10 60 29 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000189A4296010, 992 bytes long.
 Data: <&#160;_)&#164;&#137;    &#251;(&#164;&#137;   > A0 5F 29 A4 89 01 00 00 10 FB 28 A4 89 01 00 00 
{93} normal block at 0x00000189A428F930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000189A428E640, 16 bytes long.
 Data: <  (&#164;&#137;           > 10 00 28 A4 89 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000189A4280010, 40 bytes long.
 Data: <@&#230;(&#164;&#137;   0&#249;(&#164;&#137;   > 40 E6 28 A4 89 01 00 00 30 F9 28 A4 89 01 00 00 
{70} normal block at 0x00000189A428E780, 16 bytes long.
 Data: < &#234;&#176;&#212;&#246;           > 80 EA B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000189A428F090, 16 bytes long.
 Data: <@&#233;&#176;&#212;&#246;           > 40 E9 B0 D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000189A428ED20, 16 bytes long.
 Data: <&#248;W&#173;&#212;&#246;           > F8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000189A428E730, 16 bytes long.
 Data: <&#216;W&#173;&#212;&#246;           > D8 57 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000189A428E820, 16 bytes long.
 Data: <P &#173;&#212;&#246;           > 50 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000189A428EE60, 16 bytes long.
 Data: <0 &#173;&#212;&#246;           > 30 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000189A428E6E0, 16 bytes long.
 Data: <&#224; &#173;&#212;&#246;           > E0 02 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000189A428EBE0, 16 bytes long.
 Data: <  &#173;&#212;&#246;           > 10 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000189A428EFA0, 16 bytes long.
 Data: <p &#173;&#212;&#246;           > 70 04 AD D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000189A428EC30, 16 bytes long.
 Data: < &#192;&#171;&#212;&#246;           > 18 C0 AB D4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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