Task 38609275

Name CDK2_A06_A11_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND3624_1
Workunit 31562351
Created 14 Apr 2026, 22:29:05 UTC
Sent 14 Apr 2026, 22:29:22 UTC
Report deadline 19 Apr 2026, 22:29:22 UTC
Received 15 Apr 2026, 10:16:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 7 hours 57 min 59 sec
CPU time 7 hours 49 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,672.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.31 MB
Peak swap size 3.94 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:18:14 (980512): wrapper (7.9.26016): starting
04:18:14 (980512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
04:18:16 (980512): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:18:16 (980512): 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\1\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\1\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
12:14:45 (980512): C:/Windows/system32/cmd.exe exited; CPU time 28199.656250
12:14:45 (980512): 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: 319333541 bytes.
Dumping objects ->
{3835186} normal block at 0x0000020F327A8820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x0000020F327A87B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x0000020F327A8C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x0000020F327A8350, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x0000020F30B4B480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x0000020F3274B2A0, 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) : {3835098} normal block at 0x0000020F30B467B0, 8 bytes long.
 Data: <   0    > 00 00 B2 30 0F 02 00 00 
{3833953} normal block at 0x0000020F30B468A0, 8 bytes long.
 Data: <&#240;rz2    > F0 72 7A 32 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020F30B51020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020F30B38DC0, 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 0x0000020F30B52330, 16 bytes long.
 Data: < 8&#181;0            > 08 38 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F30B52DD0, 16 bytes long.
 Data: <&#224;7&#181;0            > E0 37 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020F30B4CD70, 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 0x0000020F30B52240, 16 bytes long.
 Data: <&#184;7&#181;0            > B8 37 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F30B521F0, 16 bytes long.
 Data: < 7&#181;0            > 90 37 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F30B522E0, 16 bytes long.
 Data: <h7&#181;0            > 68 37 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F30B521A0, 16 bytes long.
 Data: <@7&#181;0            > 40 37 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020F30B4B560, 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 0x0000020F30B52600, 16 bytes long.
 Data: <&#168;&#194;&#180;0            > A8 C2 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020F30B4D430, 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 0x0000020F30B52100, 16 bytes long.
 Data: < &#194;&#180;0            > 80 C2 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F30B52D30, 16 bytes long.
 Data: <X&#194;&#180;0            > 58 C2 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F30B527E0, 16 bytes long.
 Data: <0&#194;&#180;0            > 30 C2 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F30B52920, 16 bytes long.
 Data: < &#194;&#180;0            > 08 C2 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F30B52420, 16 bytes long.
 Data: <&#224;&#193;&#180;0            > E0 C1 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F30B52E20, 16 bytes long.
 Data: <&#184;&#193;&#180;0            > B8 C1 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020F30B4C530, 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 0x0000020F30B52D80, 16 bytes long.
 Data: < &#193;&#180;0            > 90 C1 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020F30B4C190, 320 bytes long.
 Data: < -&#181;0    0&#197;&#180;0    > 80 2D B5 30 0F 02 00 00 30 C5 B4 30 0F 02 00 00 
{272} normal block at 0x0000020F30B52EC0, 16 bytes long.
 Data: < 7&#181;0            > 20 37 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F30B52470, 16 bytes long.
 Data: <&#248;6&#181;0            > F8 36 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020F30B4CAD0, 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 0x0000020F30B52740, 16 bytes long.
 Data: <&#208;6&#181;0            > D0 36 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020F30B4D3D0, 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 0x0000020F30B526F0, 16 bytes long.
 Data: < 6&#181;0            > 18 36 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F30B52650, 16 bytes long.
 Data: <&#240;5&#181;0            > F0 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F30B52150, 16 bytes long.
 Data: <&#200;5&#181;0            > C8 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F30B52CE0, 16 bytes long.
 Data: <&#160;5&#181;0            > A0 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F30B520B0, 16 bytes long.
 Data: <x5&#181;0            > 78 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020F30B52510, 16 bytes long.
 Data: <P5&#181;0            > 50 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F30B52C40, 16 bytes long.
 Data: < &#177;&#180;0            > 00 B1 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020F30B4B100, 40 bytes long.
 Data: <@,&#181;0    &#160; t2    > 40 2C B5 30 0F 02 00 00 A0 B2 74 32 0F 02 00 00 
{258} normal block at 0x0000020F30B52B50, 16 bytes long.
 Data: <05&#181;0            > 30 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F30B51F70, 16 bytes long.
 Data: < 5&#181;0            > 08 35 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020F30B4C590, 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 0x0000020F30B52560, 16 bytes long.
 Data: <&#224;4&#181;0            > E0 34 B5 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020F30B534E0, 992 bytes long.
 Data: <`%&#181;0     &#197;&#180;0    > 60 25 B5 30 0F 02 00 00 90 C5 B4 30 0F 02 00 00 
{90} normal block at 0x0000020F30B4CDD0, 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 0x0000020F30B47020, 16 bytes long.
 Data: <&#208;&#181;&#180;0            > D0 B5 B4 30 0F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000020F30B4B5D0, 40 bytes long.
 Data: < p&#180;0    &#208;&#205;&#180;0    > 20 70 B4 30 0F 02 00 00 D0 CD B4 30 0F 02 00 00 
{67} normal block at 0x0000020F30B46850, 16 bytes long.
 Data: < &#234;&#180;&#198;&#246;           > 80 EA B4 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F30B47070, 16 bytes long.
 Data: <@&#233;&#180;&#198;&#246;           > 40 E9 B4 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F30B46CB0, 16 bytes long.
 Data: <&#248;W&#177;&#198;&#246;           > F8 57 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F30B46B20, 16 bytes long.
 Data: <&#216;W&#177;&#198;&#246;           > D8 57 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F30B46A80, 16 bytes long.
 Data: <P &#177;&#198;&#246;           > 50 04 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F30B46DA0, 16 bytes long.
 Data: <0 &#177;&#198;&#246;           > 30 04 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F30B463F0, 16 bytes long.
 Data: <&#224; &#177;&#198;&#246;           > E0 02 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F30B47110, 16 bytes long.
 Data: <  &#177;&#198;&#246;           > 10 04 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020F30B46F80, 16 bytes long.
 Data: <p &#177;&#198;&#246;           > 70 04 B1 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020F30B46EE0, 16 bytes long.
 Data: < &#192;&#175;&#198;&#246;           > 18 C0 AF C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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