Task 38624966

Name cdk8_A22_A12_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3201_0
Workunit 31575294
Created 23 Apr 2026, 8:51:44 UTC
Sent 23 Apr 2026, 8:51:56 UTC
Report deadline 28 Apr 2026, 8:51:56 UTC
Received 23 Apr 2026, 17:30:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535048
Run time 8 hours 36 min 45 sec
CPU time 8 hours 1 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,358.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 998.95 MB
Peak swap size 13.42 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:53:13 (19916): wrapper (7.9.26016): starting
01:53:13 (19916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A12_0.pdb
QB_A22_A12_0.xml
QB_A22_A12.inpcrd
QB_A22_A12_input.yaml
QB_A22_A12.pdb
QB_A22_A12.prmtop
QB_A22_A12_sys.xml
run.bat
run.sh
01:53:18 (19916): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:53:18 (19916): 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
10:28:46 (19916): C:/Windows/system32/cmd.exe exited; CPU time 28894.140625
10:28:46 (19916): 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: 399329497 bytes.
Dumping objects ->
{3835316} normal block at 0x0000020E37CF5610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000020E37CF57D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000020E37CF54C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x0000020E37CF5530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000020E37CF55A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x0000020E39A34310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000020E39A4EEC0, 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) : {3835227} normal block at 0x0000020E37CED9D0, 8 bytes long.
 Data: <   8    > 00 00 0C 38 0E 02 00 00 
{3834576} normal block at 0x0000020E39A4E680, 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 0x0000020E37CEE010, 8 bytes long.
 Data: <@&#216;&#205;7    > 40 D8 CD 37 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020E37CE13B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020E37CE2230, 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 0x0000020E37CF6790, 16 bytes long.
 Data: <&#200;k&#207;7            > C8 6B CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020E37CF5B60, 16 bytes long.
 Data: <&#160;k&#207;7            > A0 6B CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020E37CF1850, 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 0x0000020E37CF5FC0, 16 bytes long.
 Data: <xk&#207;7            > 78 6B CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020E37CF66F0, 16 bytes long.
 Data: <Pk&#207;7            > 50 6B CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020E37CF6650, 16 bytes long.
 Data: <(k&#207;7            > 28 6B CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E37CF5E30, 16 bytes long.
 Data: < k&#207;7            > 00 6B CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020E37CF5760, 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 0x0000020E37CF5D90, 16 bytes long.
 Data: < &#243;&#205;7            > 98 F3 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020E37CF1550, 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 0x0000020E37CF5CA0, 16 bytes long.
 Data: <p&#243;&#205;7            > 70 F3 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E37CF65B0, 16 bytes long.
 Data: <H&#243;&#205;7            > 48 F3 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020E37CF6010, 16 bytes long.
 Data: < &#243;&#205;7            > 20 F3 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E37CF5D40, 16 bytes long.
 Data: <&#248;&#242;&#205;7            > F8 F2 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020E37CF58E0, 16 bytes long.
 Data: <&#208;&#242;&#205;7            > D0 F2 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020E37CF6830, 16 bytes long.
 Data: <&#168;&#242;&#205;7            > A8 F2 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E37CF1A30, 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 0x0000020E37CF5980, 16 bytes long.
 Data: < &#242;&#205;7            > 80 F2 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020E37CDF280, 320 bytes long.
 Data: < Y&#207;7    0 &#207;7    > 80 59 CF 37 0E 02 00 00 30 1A CF 37 0E 02 00 00 
{275} normal block at 0x0000020E37CF6510, 16 bytes long.
 Data: <&#224;j&#207;7            > E0 6A CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020E37CF5BB0, 16 bytes long.
 Data: <&#184;j&#207;7            > B8 6A CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E37CF0E90, 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 0x0000020E37CF6600, 16 bytes long.
 Data: < j&#207;7            > 90 6A CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020E37CF1AF0, 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 0x0000020E37CF62E0, 16 bytes long.
 Data: <&#216;i&#207;7            > D8 69 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E37CF6290, 16 bytes long.
 Data: <&#176;i&#207;7            > B0 69 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E37CF5B10, 16 bytes long.
 Data: < i&#207;7            > 88 69 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020E37CF6470, 16 bytes long.
 Data: <`i&#207;7            > 60 69 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E37CF6420, 16 bytes long.
 Data: <8i&#207;7            > 38 69 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020E37CF6380, 16 bytes long.
 Data: < i&#207;7            > 10 69 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E37CF64C0, 16 bytes long.
 Data: <@Q&#207;7            > 40 51 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020E37CF5140, 40 bytes long.
 Data: <&#192;d&#207;7     C&#163;9    > C0 64 CF 37 0E 02 00 00 10 43 A3 39 0E 02 00 00 
{261} normal block at 0x0000020E37CF6560, 16 bytes long.
 Data: <&#240;h&#207;7            > F0 68 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020E37CF5F70, 16 bytes long.
 Data: <&#200;h&#207;7            > C8 68 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020E37CF1910, 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 0x0000020E37CF6330, 16 bytes long.
 Data: <&#160;h&#207;7            > A0 68 CF 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020E37CF68A0, 992 bytes long.
 Data: <0c&#207;7      &#207;7    > 30 63 CF 37 0E 02 00 00 10 19 CF 37 0E 02 00 00 
{93} normal block at 0x0000020E37CF1610, 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 0x0000020E37CED660, 16 bytes long.
 Data: <0&#230;&#205;7            > 30 E6 CD 37 0E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020E37CDE630, 40 bytes long.
 Data: <`&#214;&#206;7      &#207;7    > 60 D6 CE 37 0E 02 00 00 10 16 CF 37 0E 02 00 00 
{70} normal block at 0x0000020E37CEE100, 16 bytes long.
 Data: < &#234;&#147;&#199;&#246;           > 80 EA 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020E37CEDA70, 16 bytes long.
 Data: <@&#233;&#147;&#199;&#246;           > 40 E9 93 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020E37CED570, 16 bytes long.
 Data: <&#248;W &#199;&#246;           > F8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020E37CEDCF0, 16 bytes long.
 Data: <&#216;W &#199;&#246;           > D8 57 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020E37CEDFC0, 16 bytes long.
 Data: <P  &#199;&#246;           > 50 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020E37CED8E0, 16 bytes long.
 Data: <0  &#199;&#246;           > 30 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E37CED520, 16 bytes long.
 Data: <&#224;  &#199;&#246;           > E0 02 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E37CED480, 16 bytes long.
 Data: <   &#199;&#246;           > 10 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E37CED340, 16 bytes long.
 Data: <p  &#199;&#246;           > 70 04 90 C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020E37CED2F0, 16 bytes long.
 Data: < &#192;&#142;&#199;&#246;           > 18 C0 8E C7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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