Task 38627963

Name cdk8_A21_A18_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND6402_4
Workunit 31575279
Created 24 Apr 2026, 14:42:47 UTC
Sent 24 Apr 2026, 14:43:12 UTC
Report deadline 29 Apr 2026, 14:43:12 UTC
Received 25 Apr 2026, 11:28:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 35 min 11 sec
CPU time 6 hours 35 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 991.81 MB
Peak swap size 13.36 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:04:28 (26900): wrapper (7.9.26016): starting
07:04:28 (26900): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A18_0.pdb
QB_A21_A18_0.xml
QB_A21_A18.inpcrd
QB_A21_A18_input.yaml
QB_A21_A18.pdb
QB_A21_A18.prmtop
QB_A21_A18_sys.xml
run.bat
run.sh
07:04:32 (26900): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:04:32 (26900): 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
13:28:03 (26900): C:/Windows/system32/cmd.exe exited; CPU time 23711.578125
13:28:03 (26900): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 367563251 bytes.
Dumping objects ->
{3835250} normal block at 0x0000022C37A41480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000022C37A40920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000022C37A415D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000022C37A40C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000022C37A408B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000022C37AEC2F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x0000022C35F07330, 8 bytes long.
 Data: <  &#231;5,   > 00 00 E7 35 2C 02 00 00 
{3833957} normal block at 0x0000022C35F06930, 8 bytes long.
 Data: <&#208; &#167;7,   > D0 10 A7 37 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022C35F115A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022C35F124E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022C35F12900, 16 bytes long.
 Data: <&#200;<&#241;5,           > C8 3C F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C35F13210, 16 bytes long.
 Data: <&#160;<&#241;5,           > A0 3C F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C35F0B8F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022C35F128B0, 16 bytes long.
 Data: <x<&#241;5,           > 78 3C F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022C35F132B0, 16 bytes long.
 Data: <P<&#241;5,           > 50 3C F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C35F12860, 16 bytes long.
 Data: <(<&#241;5,           > 28 3C F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C35F131C0, 16 bytes long.
 Data: < <&#241;5,           > 00 3C F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C35F0D130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022C35F12680, 16 bytes long.
 Data: <x$&#241;5,           > 78 24 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C35F0C3D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022C35F13440, 16 bytes long.
 Data: <P$&#241;5,           > 50 24 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C35F13350, 16 bytes long.
 Data: <($&#241;5,           > 28 24 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C35F13120, 16 bytes long.
 Data: < $&#241;5,           > 00 24 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022C35F130D0, 16 bytes long.
 Data: <&#216;#&#241;5,           > D8 23 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C35F13030, 16 bytes long.
 Data: <&#176;#&#241;5,           > B0 23 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C35F12F90, 16 bytes long.
 Data: < #&#241;5,           > 88 23 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C35F0C2B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000022C35F12F40, 16 bytes long.
 Data: <`#&#241;5,           > 60 23 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C35F12360, 320 bytes long.
 Data: <@/&#241;5,   &#176;&#194;&#240;5,   > 40 2F F1 35 2C 02 00 00 B0 C2 F0 35 2C 02 00 00 
{274} normal block at 0x0000022C35F12810, 16 bytes long.
 Data: <&#224;;&#241;5,           > E0 3B F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C35F12A40, 16 bytes long.
 Data: <&#184;;&#241;5,           > B8 3B F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C35F0BEF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000022C35F12FE0, 16 bytes long.
 Data: < ;&#241;5,           > 90 3B F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C35F0BDD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022C35F127C0, 16 bytes long.
 Data: <&#216;:&#241;5,           > D8 3A F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C35F12770, 16 bytes long.
 Data: <&#176;:&#241;5,           > B0 3A F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022C35F12EF0, 16 bytes long.
 Data: < :&#241;5,           > 88 3A F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C35F12EA0, 16 bytes long.
 Data: <`:&#241;5,           > 60 3A F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C35F133F0, 16 bytes long.
 Data: <8:&#241;5,           > 38 3A F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022C35F126D0, 16 bytes long.
 Data: < :&#241;5,           > 10 3A F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C35F12E50, 16 bytes long.
 Data: <P&#208;&#240;5,           > 50 D0 F0 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022C35F0D050, 40 bytes long.
 Data: <P.&#241;5,   &#240;&#194;&#174;7,   > 50 2E F1 35 2C 02 00 00 F0 C2 AE 37 2C 02 00 00 
{260} normal block at 0x0000022C35F12E00, 16 bytes long.
 Data: <&#240;9&#241;5,           > F0 39 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022C35F12DB0, 16 bytes long.
 Data: <&#200;9&#241;5,           > C8 39 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022C35F0C370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022C35F13300, 16 bytes long.
 Data: <&#160;9&#241;5,           > A0 39 F1 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022C35F139A0, 992 bytes long.
 Data: < 3&#241;5,   p&#195;&#240;5,   > 00 33 F1 35 2C 02 00 00 70 C3 F0 35 2C 02 00 00 
{92} normal block at 0x0000022C35F0BE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022C35F06FC0, 16 bytes long.
 Data: <&#192;&#208;&#240;5,           > C0 D0 F0 35 2C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022C35F0D0C0, 40 bytes long.
 Data: <&#192;o&#240;5,   0&#190;&#240;5,   > C0 6F F0 35 2C 02 00 00 30 BE F0 35 2C 02 00 00 
{69} normal block at 0x0000022C35F06840, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C35F07510, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C35F069D0, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C35F07470, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C35F06CA0, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C35F07150, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C35F07010, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C35F06CF0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C35F06D90, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C35F070B0, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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