Task 38638960

Name cdk8_A31_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND9748_1
Workunit 31579684
Created 30 Apr 2026, 12:54:40 UTC
Sent 30 Apr 2026, 12:54:42 UTC
Report deadline 5 May 2026, 12:54:42 UTC
Received 1 May 2026, 23:47:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 7 hours 1 min 48 sec
CPU time 6 hours 46 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 892.57 MB
Peak swap size 13.43 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:34:14 (33588): wrapper (7.9.26016): starting
18:34:14 (33588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A19_0.pdb
QB_A31_A19_0.xml
QB_A31_A19.inpcrd
QB_A31_A19_input.yaml
QB_A31_A19.pdb
QB_A31_A19.prmtop
QB_A31_A19_sys.xml
run.bat
run.sh
18:34:16 (33588): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:34:16 (33588): 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:\Boinc\004\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:\Boinc\004\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
01:43:00 (33588): C:/Windows/system32/cmd.exe exited; CPU time 24406.578125
01:43:00 (33588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 766677619 bytes.
Dumping objects ->
{3835556} normal block at 0x00000267B90948D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x00000267BAE45F70, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x00000267BAE461B0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x00000267BAE45550, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x00000267BAE46630, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x00000267B9094860, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x00000267B90F9B10, 140 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) : {3835467} normal block at 0x00000267B908BF70, 8 bytes long.
 Data: <  I&#185;g   > 00 00 49 B9 67 02 00 00 
{3834691} normal block at 0x00000267B90FA8E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000267B908BED0, 8 bytes long.
 Data: <&#240;w&#232;&#186;g   > F0 77 E8 BA 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000267B9085F10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000267B90872D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000267B9095A80, 16 bytes long.
 Data: < e	&#185;g           > 98 65 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000267B9096020, 16 bytes long.
 Data: <pe	&#185;g           > 70 65 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000267B9091560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000267B9095530, 16 bytes long.
 Data: <He	&#185;g           > 48 65 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000267B9096160, 16 bytes long.
 Data: < e	&#185;g           > 20 65 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000267B90955D0, 16 bytes long.
 Data: <&#248;d	&#185;g           > F8 64 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000267B9095C60, 16 bytes long.
 Data: <&#208;d	&#185;g           > D0 64 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000267B9094B70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000267B9095BC0, 16 bytes long.
 Data: <&#248;&#237; &#185;g           > F8 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000267B9090EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000267B9095670, 16 bytes long.
 Data: <&#208;&#237; &#185;g           > D0 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000267B9095490, 16 bytes long.
 Data: <&#168;&#237; &#185;g           > A8 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000267B9095B20, 16 bytes long.
 Data: < &#237; &#185;g           > 80 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000267B90957B0, 16 bytes long.
 Data: <X&#237; &#185;g           > 58 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000267B9095D50, 16 bytes long.
 Data: <0&#237; &#185;g           > 30 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000267B9095990, 16 bytes long.
 Data: < &#237; &#185;g           > 08 ED 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000267B9091620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000267B9095FD0, 16 bytes long.
 Data: <&#224;&#236; &#185;g           > E0 EC 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000267B907ECE0, 320 bytes long.
 Data: <&#208;_	&#185;g     	&#185;g   > D0 5F 09 B9 67 02 00 00 20 16 09 B9 67 02 00 00 
{277} normal block at 0x00000267B9096110, 16 bytes long.
 Data: <&#176;d	&#185;g           > B0 64 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000267B9095EE0, 16 bytes long.
 Data: < d	&#185;g           > 88 64 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000267B9091020, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000267B9095DF0, 16 bytes long.
 Data: <`d	&#185;g           > 60 64 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000267B9091080, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000267B9095940, 16 bytes long.
 Data: <&#168;c	&#185;g           > A8 63 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000267B90958A0, 16 bytes long.
 Data: < c	&#185;g           > 80 63 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000267B9095F80, 16 bytes long.
 Data: <Xc	&#185;g           > 58 63 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000267B90960C0, 16 bytes long.
 Data: <0c	&#185;g           > 30 63 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000267B90954E0, 16 bytes long.
 Data: < c	&#185;g           > 08 63 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000267B9096070, 16 bytes long.
 Data: <&#224;b	&#185;g           > E0 62 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000267B9095C10, 16 bytes long.
 Data: < K	&#185;g           > 00 4B 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000267B9094B00, 40 bytes long.
 Data: < \	&#185;g   `H	&#185;g   > 10 5C 09 B9 67 02 00 00 60 48 09 B9 67 02 00 00 
{263} normal block at 0x00000267B9095AD0, 16 bytes long.
 Data: <&#192;b	&#185;g           > C0 62 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000267B90959E0, 16 bytes long.
 Data: < b	&#185;g           > 98 62 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000267B9090AE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000267B9095B70, 16 bytes long.
 Data: <pb	&#185;g           > 70 62 09 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000267B9096270, 992 bytes long.
 Data: <p[	&#185;g   &#224; 	&#185;g   > 70 5B 09 B9 67 02 00 00 E0 0A 09 B9 67 02 00 00 
{95} normal block at 0x00000267B90913E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000267B908B2F0, 16 bytes long.
 Data: < &#228; &#185;g           > 90 E4 07 B9 67 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000267B907E490, 40 bytes long.
 Data: <&#240;&#178; &#185;g   &#224; 	&#185;g   > F0 B2 08 B9 67 02 00 00 E0 13 09 B9 67 02 00 00 
{72} normal block at 0x00000267B908B6B0, 16 bytes long.
 Data: < &#234;&#173;&#160;&#246;           > 80 EA AD A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000267B908BA70, 16 bytes long.
 Data: <@&#233;&#173;&#160;&#246;           > 40 E9 AD A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000267B908BFC0, 16 bytes long.
 Data: <&#248;W&#170;&#160;&#246;           > F8 57 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000267B908B750, 16 bytes long.
 Data: <&#216;W&#170;&#160;&#246;           > D8 57 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000267B908B890, 16 bytes long.
 Data: <P &#170;&#160;&#246;           > 50 04 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000267B908B1B0, 16 bytes long.
 Data: <0 &#170;&#160;&#246;           > 30 04 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000267B908BA20, 16 bytes long.
 Data: <&#224; &#170;&#160;&#246;           > E0 02 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000267B908BD90, 16 bytes long.
 Data: <  &#170;&#160;&#246;           > 10 04 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000267B908BD40, 16 bytes long.
 Data: <p &#170;&#160;&#246;           > 70 04 AA A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000267B908C0B0, 16 bytes long.
 Data: < &#192;&#168;&#160;&#246;           > 18 C0 A8 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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