Task 38627750

Name cdk8_A31_A28_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND8873_1
Workunit 31577456
Created 24 Apr 2026, 13:09:34 UTC
Sent 24 Apr 2026, 13:09:40 UTC
Report deadline 29 Apr 2026, 13:09:40 UTC
Received 25 Apr 2026, 1:50:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 12 hours 29 min 39 sec
CPU time 12 hours 29 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 954.99 MB
Peak swap size 13.25 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:28:59 (2432): wrapper (7.9.26016): starting
06:28:59 (2432): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A28_0.pdb
QB_A31_A28_0.xml
QB_A31_A28.inpcrd
QB_A31_A28_input.yaml
QB_A31_A28.pdb
QB_A31_A28.prmtop
QB_A31_A28_sys.xml
run.bat
run.sh
06:29:01 (2432): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:29:01 (2432): 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
18:47:40 (2432): C:/Windows/system32/cmd.exe exited; CPU time 44979.843750
18:47:40 (2432): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 636842544 bytes.
Dumping objects ->
{3835266} normal block at 0x00000221DFDC0C30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000221DFDC1020, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000221DFDC0B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x00000221DFDC07D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x00000221DFDC1090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x00000221DFE6BEC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000221DFF57CF0, 85 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) : {3835177} normal block at 0x00000221DE2A69C0, 8 bytes long.
 Data: <   &#222;!   > 00 00 1E DE 21 02 00 00 
{3834554} normal block at 0x00000221DFF57BB0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000221DE2A5B60, 8 bytes long.
 Data: <pW&#220;&#223;!   > 70 57 DC DF 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000221DE2AFE20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221DE29AE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000221DE2B1040, 16 bytes long.
 Data: <(3+&#222;!           > 28 33 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221DE2B0FF0, 16 bytes long.
 Data: < 3+&#222;!           > 00 33 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221DE2ABC50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000221DE2B14F0, 16 bytes long.
 Data: <&#216;2+&#222;!           > D8 32 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221DE2B15E0, 16 bytes long.
 Data: <&#176;2+&#222;!           > B0 32 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221DE2B0FA0, 16 bytes long.
 Data: < 2+&#222;!           > 88 32 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221DE2B1220, 16 bytes long.
 Data: <`2+&#222;!           > 60 32 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221DE2AADE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000221DE2B0C80, 16 bytes long.
 Data: < [)&#222;!           > 18 5B 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221DE2ABFB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000221DE2B13B0, 16 bytes long.
 Data: <&#240;Z)&#222;!           > F0 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221DE2B0E10, 16 bytes long.
 Data: <&#200;Z)&#222;!           > C8 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221DE2B1950, 16 bytes long.
 Data: <&#160;Z)&#222;!           > A0 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221DE2B0F50, 16 bytes long.
 Data: <xZ)&#222;!           > 78 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000221DE2B10E0, 16 bytes long.
 Data: <PZ)&#222;!           > 50 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221DE2B1180, 16 bytes long.
 Data: <(Z)&#222;!           > 28 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221DE2ABBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000221DE2B1630, 16 bytes long.
 Data: < Z)&#222;!           > 00 5A 29 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221DE295A00, 320 bytes long.
 Data: <0 +&#222;!   &#240;&#187;*&#222;!   > 30 16 2B DE 21 02 00 00 F0 BB 2A DE 21 02 00 00 
{269} normal block at 0x00000221DE2B1900, 16 bytes long.
 Data: <@2+&#222;!           > 40 32 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221DE2B0EB0, 16 bytes long.
 Data: < 2+&#222;!           > 18 32 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221DE2AC730, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000221DE2B1A40, 16 bytes long.
 Data: <&#240;1+&#222;!           > F0 31 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221DE2ABF50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000221DE2B19F0, 16 bytes long.
 Data: <81+&#222;!           > 38 31 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221DE2B18B0, 16 bytes long.
 Data: < 1+&#222;!           > 10 31 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221DE2B0F00, 16 bytes long.
 Data: <&#232;0+&#222;!           > E8 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221DE2B1860, 16 bytes long.
 Data: <&#192;0+&#222;!           > C0 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000221DE2B1270, 16 bytes long.
 Data: < 0+&#222;!           > 98 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221DE2B1B80, 16 bytes long.
 Data: <p0+&#222;!           > 70 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000221DE2B1B30, 16 bytes long.
 Data: <p&#173;*&#222;!           > 70 AD 2A DE 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000221DE2AAD70, 40 bytes long.
 Data: <0 +&#222;!   &#192;&#190;&#230;&#223;!   > 30 1B 2B DE 21 02 00 00 C0 BE E6 DF 21 02 00 00 
{255} normal block at 0x00000221DE2B1810, 16 bytes long.
 Data: <P0+&#222;!           > 50 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000221DE2B17C0, 16 bytes long.
 Data: <(0+&#222;!           > 28 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000221DE2AC5B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000221DE2B1590, 16 bytes long.
 Data: < 0+&#222;!           > 00 30 2B DE 21 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000221DE2B3000, 992 bytes long.
 Data: <  +&#222;!   &#176;&#197;*&#222;!   > 90 15 2B DE 21 02 00 00 B0 C5 2A DE 21 02 00 00 
{87} normal block at 0x00000221DE2AC0D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000221DE2A61A0, 16 bytes long.
 Data: < &#173;*&#222;!           > 00 AD 2A DE 21 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000221DE2AAD00, 40 bytes long.
 Data: <&#160;a*&#222;!   &#208;&#192;*&#222;!   > A0 61 2A DE 21 02 00 00 D0 C0 2A DE 21 02 00 00 
{64} normal block at 0x00000221DE2A5C00, 16 bytes long.
 Data: < &#234;H&#241;&#247;           > 80 EA 48 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221DE2A6880, 16 bytes long.
 Data: <@&#233;H&#241;&#247;           > 40 E9 48 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000221DE2A5D90, 16 bytes long.
 Data: <&#248;WE&#241;&#247;           > F8 57 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000221DE2A6150, 16 bytes long.
 Data: <&#216;WE&#241;&#247;           > D8 57 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000221DE2A6290, 16 bytes long.
 Data: <P E&#241;&#247;           > 50 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000221DE2A5B10, 16 bytes long.
 Data: <0 E&#241;&#247;           > 30 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000221DE2A63D0, 16 bytes long.
 Data: <&#224; E&#241;&#247;           > E0 02 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000221DE2A6830, 16 bytes long.
 Data: <  E&#241;&#247;           > 10 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000221DE2A6100, 16 bytes long.
 Data: <p E&#241;&#247;           > 70 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000221DE2A5E80, 16 bytes long.
 Data: < &#192;C&#241;&#247;           > 18 C0 43 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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