Task 38609491

Name CDK2_A12_A10_r0_2-QUICO_ATM_OpenFF_CDK2-2-6-RND7395_2
Workunit 31562524
Created 15 Apr 2026, 0:05:43 UTC
Sent 15 Apr 2026, 0:05:53 UTC
Report deadline 20 Apr 2026, 0:05:53 UTC
Received 16 Apr 2026, 8:35:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618567
Run time 9 hours 27 min 15 sec
CPU time 9 hours 14 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,192.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.71 MB
Peak swap size 5.37 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:42:16 (14288): wrapper (7.9.26016): starting
15:42:16 (14288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
15:42:19 (14288): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:42:19 (14288): 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
01:07:48 (14288): C:/Windows/system32/cmd.exe exited; CPU time 33293.312500
01:07:48 (14288): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 488739821 bytes.
Dumping objects ->
{3835230} normal block at 0x000001B373E175E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001B373E17570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x000001B373E181B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x000001B373E17FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001B373E17F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x000001B37592DF60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x000001B3759D2D30, 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) : {3835141} normal block at 0x000001B373DE7D50, 8 bytes long.
 Data: <  nu&#179;   > 00 00 6E 75 B3 01 00 00 
{3834538} normal block at 0x000001B3759D2E00, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B373DE82A0, 8 bytes long.
 Data: < &#234;&#236;s&#179;   > 80 EA EC 73 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B373DF32B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B373DED340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B373DF4570, 16 bytes long.
 Data: <&#168;S&#223;s&#179;           > A8 53 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B373DF4520, 16 bytes long.
 Data: < S&#223;s&#179;           > 80 53 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B373DEC910, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B373DF4A20, 16 bytes long.
 Data: <XS&#223;s&#179;           > 58 53 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B373DF44D0, 16 bytes long.
 Data: <0S&#223;s&#179;           > 30 53 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B373DF4430, 16 bytes long.
 Data: < S&#223;s&#179;           > 08 53 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B373DF4390, 16 bytes long.
 Data: <&#224;R&#223;s&#179;           > E0 52 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B373DED960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B373DF49D0, 16 bytes long.
 Data: <&#216;&#210;&#222;s&#179;           > D8 D2 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B373DEC7F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B373DF4340, 16 bytes long.
 Data: <&#176;&#210;&#222;s&#179;           > B0 D2 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B373DF4250, 16 bytes long.
 Data: < &#210;&#222;s&#179;           > 88 D2 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B373DF4200, 16 bytes long.
 Data: <`&#210;&#222;s&#179;           > 60 D2 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B373DF4890, 16 bytes long.
 Data: <8&#210;&#222;s&#179;           > 38 D2 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B373DF46B0, 16 bytes long.
 Data: < &#210;&#222;s&#179;           > 10 D2 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B373DF4B10, 16 bytes long.
 Data: <&#232;&#209;&#222;s&#179;           > E8 D1 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B373DEC730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B373DF42A0, 16 bytes long.
 Data: <&#192;&#209;&#222;s&#179;           > C0 D1 DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B373DED1C0, 320 bytes long.
 Data: <&#160;B&#223;s&#179;   0&#199;&#222;s&#179;   > A0 42 DF 73 B3 01 00 00 30 C7 DE 73 B3 01 00 00 
{272} normal block at 0x000001B373DF47F0, 16 bytes long.
 Data: <&#192;R&#223;s&#179;           > C0 52 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B373DF4980, 16 bytes long.
 Data: < R&#223;s&#179;           > 98 52 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B373DEC310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B373DF4F70, 16 bytes long.
 Data: <pR&#223;s&#179;           > 70 52 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B373DECC10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B373DF4840, 16 bytes long.
 Data: <&#184;Q&#223;s&#179;           > B8 51 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B373DF41B0, 16 bytes long.
 Data: < Q&#223;s&#179;           > 90 51 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B373DF4160, 16 bytes long.
 Data: <hQ&#223;s&#179;           > 68 51 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B373DF4110, 16 bytes long.
 Data: <@Q&#223;s&#179;           > 40 51 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B373DF4A70, 16 bytes long.
 Data: < Q&#223;s&#179;           > 18 51 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B373DF40C0, 16 bytes long.
 Data: <&#240;P&#223;s&#179;           > F0 50 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B373DF4BB0, 16 bytes long.
 Data: <&#240;&#223;&#222;s&#179;           > F0 DF DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B373DEDFF0, 40 bytes long.
 Data: <&#176;K&#223;s&#179;   `&#223;&#146;u&#179;   > B0 4B DF 73 B3 01 00 00 60 DF 92 75 B3 01 00 00 
{258} normal block at 0x000001B373DF4660, 16 bytes long.
 Data: <&#208;P&#223;s&#179;           > D0 50 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B373DF4D40, 16 bytes long.
 Data: <&#168;P&#223;s&#179;           > A8 50 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B373DEC370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B373DF4F20, 16 bytes long.
 Data: < P&#223;s&#179;           > 80 50 DF 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B373DF5080, 992 bytes long.
 Data: < O&#223;s&#179;   p&#195;&#222;s&#179;   > 20 4F DF 73 B3 01 00 00 70 C3 DE 73 B3 01 00 00 
{90} normal block at 0x000001B373DECAF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B373DE7CB0, 16 bytes long.
 Data: < &#220;&#222;s&#179;           > 00 DC DE 73 B3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B373DEDC00, 40 bytes long.
 Data: <&#176;|&#222;s&#179;   &#240;&#202;&#222;s&#179;   > B0 7C DE 73 B3 01 00 00 F0 CA DE 73 B3 01 00 00 
{67} normal block at 0x000001B373DE7E40, 16 bytes long.
 Data: < &#234;&#195;&#242;&#247;           > 80 EA C3 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B373DE8250, 16 bytes long.
 Data: <@&#233;&#195;&#242;&#247;           > 40 E9 C3 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B373DE7800, 16 bytes long.
 Data: <&#248;W&#192;&#242;&#247;           > F8 57 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B373DE7760, 16 bytes long.
 Data: <&#216;W&#192;&#242;&#247;           > D8 57 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B373DE7710, 16 bytes long.
 Data: <P &#192;&#242;&#247;           > 50 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B373DE74E0, 16 bytes long.
 Data: <0 &#192;&#242;&#247;           > 30 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B373DE8110, 16 bytes long.
 Data: <&#224; &#192;&#242;&#247;           > E0 02 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B373DE8070, 16 bytes long.
 Data: <  &#192;&#242;&#247;           > 10 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B373DE7F80, 16 bytes long.
 Data: <p &#192;&#242;&#247;           > 70 04 C0 F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B373DE7B70, 16 bytes long.
 Data: < &#192;&#190;&#242;&#247;           > 18 C0 BE F2 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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