Task 38628307

Name cdk8_A24_A30_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND9983_0
Workunit 31577973
Created 24 Apr 2026, 17:36:10 UTC
Sent 24 Apr 2026, 17:36:15 UTC
Report deadline 29 Apr 2026, 17:36:15 UTC
Received 25 Apr 2026, 21:53:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 10 hours 3 min 48 sec
CPU time 10 hours 3 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 980.33 MB
Peak swap size 13.28 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:55:39 (24324): wrapper (7.9.26016): starting
06:55:39 (24324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A30_0.pdb
QB_A24_A30_0.xml
QB_A24_A30.inpcrd
QB_A24_A30_input.yaml
QB_A24_A30.pdb
QB_A24_A30.prmtop
QB_A24_A30_sys.xml
run.bat
run.sh
06:55:41 (24324): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:55:41 (24324): 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
16:48:10 (24324): C:/Windows/system32/cmd.exe exited; CPU time 36228.625000
16:48:10 (24324): 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: 497960689 bytes.
Dumping objects ->
{3835231} normal block at 0x000001B9E8D4CE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001B9E8D4C810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001B9E8D4CEA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001B9E70E4750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001B9E70E46E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001B9E8D974C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001B9E8DAE2F0, 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) : {3835142} normal block at 0x000001B9E70DD050, 8 bytes long.
 Data: <   &#231;&#185;   > 00 00 06 E7 B9 01 00 00 
{3834540} normal block at 0x000001B9E8DAE9D0, 102 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 0x000001B9E70DDD70, 8 bytes long.
 Data: < H&#226;&#232;&#185;   > 90 48 E2 E8 B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B9E70D1980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B9E70CEC10, 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 0x000001B9E70E58F0, 16 bytes long.
 Data: <&#248;d &#231;&#185;           > F8 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B9E70E5670, 16 bytes long.
 Data: <&#208;d &#231;&#185;           > D0 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B9E70E0800, 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 0x000001B9E70E5620, 16 bytes long.
 Data: <&#168;d &#231;&#185;           > A8 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B9E70E5300, 16 bytes long.
 Data: < d &#231;&#185;           > 80 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9E70E5BC0, 16 bytes long.
 Data: <Xd &#231;&#185;           > 58 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B9E70E54E0, 16 bytes long.
 Data: <0d &#231;&#185;           > 30 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9E70E4C20, 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 0x000001B9E70E5580, 16 bytes long.
 Data: <   &#231;&#185;           > 88 14 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B9E70E0D40, 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 0x000001B9E70E5350, 16 bytes long.
 Data: <`  &#231;&#185;           > 60 14 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B9E70E5490, 16 bytes long.
 Data: <8  &#231;&#185;           > 38 14 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B9E70E5A30, 16 bytes long.
 Data: <   &#231;&#185;           > 10 14 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9E70E5210, 16 bytes long.
 Data: <&#232;  &#231;&#185;           > E8 13 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B9E70E5B70, 16 bytes long.
 Data: <&#192;  &#231;&#185;           > C0 13 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9E70E5440, 16 bytes long.
 Data: <   &#231;&#185;           > 98 13 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B9E70E10A0, 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 0x000001B9E70E6160, 16 bytes long.
 Data: <p  &#231;&#185;           > 70 13 0D E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9E70D1370, 320 bytes long.
 Data: <`a &#231;&#185;   &#160;  &#231;&#185;   > 60 61 0E E7 B9 01 00 00 A0 10 0E E7 B9 01 00 00 
{275} normal block at 0x000001B9E70E60C0, 16 bytes long.
 Data: < d &#231;&#185;           > 10 64 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B9E70E55D0, 16 bytes long.
 Data: <&#232;c &#231;&#185;           > E8 63 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9E70E07A0, 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 0x000001B9E70E5E90, 16 bytes long.
 Data: <&#192;c &#231;&#185;           > C0 63 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9E70E0740, 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 0x000001B9E70E6110, 16 bytes long.
 Data: < c &#231;&#185;           > 08 63 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B9E70E6020, 16 bytes long.
 Data: <&#224;b &#231;&#185;           > E0 62 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B9E70E53A0, 16 bytes long.
 Data: <&#184;b &#231;&#185;           > B8 62 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9E70E5FD0, 16 bytes long.
 Data: < b &#231;&#185;           > 90 62 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B9E70E6070, 16 bytes long.
 Data: <hb &#231;&#185;           > 68 62 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9E70E5260, 16 bytes long.
 Data: <@b &#231;&#185;           > 40 62 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B9E70E5F30, 16 bytes long.
 Data: <`J &#231;&#185;           > 60 4A 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B9E70E4A60, 40 bytes long.
 Data: <0_ &#231;&#185;   &#192;t&#217;&#232;&#185;   > 30 5F 0E E7 B9 01 00 00 C0 74 D9 E8 B9 01 00 00 
{261} normal block at 0x000001B9E70E5530, 16 bytes long.
 Data: < b &#231;&#185;           > 20 62 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B9E70E5D00, 16 bytes long.
 Data: <&#248;a &#231;&#185;           > F8 61 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B9E70E1520, 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 0x000001B9E70E59E0, 16 bytes long.
 Data: <&#208;a &#231;&#185;           > D0 61 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B9E70E61D0, 992 bytes long.
 Data: <&#224;Y &#231;&#185;      &#231;&#185;   > E0 59 0E E7 B9 01 00 00 20 15 0E E7 B9 01 00 00 
{93} normal block at 0x000001B9E70E1340, 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 0x000001B9E70DD910, 16 bytes long.
 Data: <&#192;G &#231;&#185;           > C0 47 0E E7 B9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B9E70E47C0, 40 bytes long.
 Data: < &#217; &#231;&#185;   @  &#231;&#185;   > 10 D9 0D E7 B9 01 00 00 40 13 0E E7 B9 01 00 00 
{70} normal block at 0x000001B9E70DD640, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B9E70DCE70, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B9E70DDCD0, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B9E70DD000, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B9E70DD780, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B9E70DD1E0, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B9E70DDA50, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B9E70DD5F0, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B9E70DDB90, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B9E70DD820, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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