Task 38614127

Name CDK2_A13_A04_r0_1-QUICO_ATM_OpenFF_CDK2-3-6-RND5570_0
Workunit 31566515
Created 17 Apr 2026, 8:59:08 UTC
Sent 17 Apr 2026, 8:59:10 UTC
Report deadline 22 Apr 2026, 8:59:10 UTC
Received 17 Apr 2026, 12:55:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651810
Run time 3 hours 55 min 49 sec
CPU time 3 hours 55 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,247.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 775.77 MB
Peak swap size 13.08 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:00:09 (11844): wrapper (7.9.26016): starting
11:00:09 (11844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
11:00:12 (11844): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:00:12 (11844): 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
14:55:05 (11844): C:/Windows/system32/cmd.exe exited; CPU time 14149.187500
14:55:05 (11844): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 252504569 bytes.
Dumping objects ->
{3835232} normal block at 0x0000026D1BCD5000, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x0000026D1BCD4F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000026D1BCD4E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835199} normal block at 0x0000026D1BCD4DD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835188} normal block at 0x0000026D1BCD4EB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835157} normal block at 0x0000026D1D988230, 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) : {3835144} normal block at 0x0000026D1BCCDC60, 8 bytes long.
 Data: <  &#197; m   > 00 00 C5 1B 6D 02 00 00 
{3833957} normal block at 0x0000026D1BCCD670, 8 bytes long.
 Data: <0&#217;&#203; m   > 30 D9 CB 1B 6D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026D1BCC1AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026D1BCBF1E0, 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 0x0000026D1BCD62C0, 16 bytes long.
 Data: < k&#205; m           > 08 6B CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026D1BCD5EB0, 16 bytes long.
 Data: <&#224;j&#205; m           > E0 6A CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026D1BCCFA90, 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 0x0000026D1BCD6270, 16 bytes long.
 Data: <&#184;j&#205; m           > B8 6A CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026D1BCD6220, 16 bytes long.
 Data: < j&#205; m           > 90 6A CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026D1BCD5BE0, 16 bytes long.
 Data: <hj&#205; m           > 68 6A CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026D1BCD6590, 16 bytes long.
 Data: <@j&#205; m           > 40 6A CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026D1BCD50E0, 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 0x0000026D1BCD5D20, 16 bytes long.
 Data: <8 &#203; m           > 38 FF CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026D1BCCF670, 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 0x0000026D1BCD63B0, 16 bytes long.
 Data: <  &#203; m           > 10 FF CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026D1BCD5B40, 16 bytes long.
 Data: <&#232;&#254;&#203; m           > E8 FE CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026D1BCD6180, 16 bytes long.
 Data: <&#192;&#254;&#203; m           > C0 FE CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026D1BCD64F0, 16 bytes long.
 Data: < &#254;&#203; m           > 98 FE CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026D1BCD5DC0, 16 bytes long.
 Data: <p&#254;&#203; m           > 70 FE CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026D1BCD5CD0, 16 bytes long.
 Data: <H&#254;&#203; m           > 48 FE CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026D1BCCFA30, 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 0x0000026D1BCD60E0, 16 bytes long.
 Data: < &#254;&#203; m           > 20 FE CB 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026D1BCBFE20, 320 bytes long.
 Data: <&#224;`&#205; m   0&#250;&#204; m   > E0 60 CD 1B 6D 02 00 00 30 FA CC 1B 6D 02 00 00 
{274} normal block at 0x0000026D1BCD6450, 16 bytes long.
 Data: < j&#205; m           > 20 6A CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026D1BCD58C0, 16 bytes long.
 Data: <&#248;i&#205; m           > F8 69 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026D1BCCFE50, 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 0x0000026D1BCD66D0, 16 bytes long.
 Data: <&#208;i&#205; m           > D0 69 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026D1BCD0030, 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 0x0000026D1BCD6770, 16 bytes long.
 Data: < i&#205; m           > 18 69 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026D1BCD61D0, 16 bytes long.
 Data: <&#240;h&#205; m           > F0 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026D1BCD5E10, 16 bytes long.
 Data: <&#200;h&#205; m           > C8 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026D1BCD6040, 16 bytes long.
 Data: <&#160;h&#205; m           > A0 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026D1BCD6540, 16 bytes long.
 Data: <xh&#205; m           > 78 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026D1BCD5AA0, 16 bytes long.
 Data: <Ph&#205; m           > 50 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026D1BCD5AF0, 16 bytes long.
 Data: <pP&#205; m           > 70 50 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026D1BCD5070, 40 bytes long.
 Data: <&#240;Z&#205; m   0&#130;  m   > F0 5A CD 1B 6D 02 00 00 30 82 98 1D 6D 02 00 00 
{260} normal block at 0x0000026D1BCD5FA0, 16 bytes long.
 Data: <0h&#205; m           > 30 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026D1BCD5C30, 16 bytes long.
 Data: < h&#205; m           > 08 68 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026D1BCCFD90, 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 0x0000026D1BCD5FF0, 16 bytes long.
 Data: <&#224;g&#205; m           > E0 67 CD 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026D1BCD67E0, 992 bytes long.
 Data: <&#240;_&#205; m    &#253;&#204; m   > F0 5F CD 1B 6D 02 00 00 90 FD CC 1B 6D 02 00 00 
{92} normal block at 0x0000026D1BCCF730, 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 0x0000026D1BCCD940, 16 bytes long.
 Data: <P &#204; m           > 50 0D CC 1B 6D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026D1BCC0D50, 40 bytes long.
 Data: <@&#217;&#204; m   0&#247;&#204; m   > 40 D9 CC 1B 6D 02 00 00 30 F7 CC 1B 6D 02 00 00 
{69} normal block at 0x0000026D1BCCD850, 16 bytes long.
 Data: < &#234; &#180;&#247;           > 80 EA 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026D1BCCDA30, 16 bytes long.
 Data: <@&#233; &#180;&#247;           > 40 E9 19 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026D1BCCDD00, 16 bytes long.
 Data: <&#248;W &#180;&#247;           > F8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026D1BCCD350, 16 bytes long.
 Data: <&#216;W &#180;&#247;           > D8 57 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026D1BCCDB70, 16 bytes long.
 Data: <P  &#180;&#247;           > 50 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026D1BCCDDA0, 16 bytes long.
 Data: <0  &#180;&#247;           > 30 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026D1BCCDC10, 16 bytes long.
 Data: <&#224;  &#180;&#247;           > E0 02 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026D1BCCD580, 16 bytes long.
 Data: <   &#180;&#247;           > 10 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026D1BCCDBC0, 16 bytes long.
 Data: <p  &#180;&#247;           > 70 04 16 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026D1BCCDA80, 16 bytes long.
 Data: < &#192; &#180;&#247;           > 18 C0 14 B4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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