Task 38611262

Name CDK2_A07_A10_r0_2-QUICO_ATM_OpenFF_CDK2-3-6-RND9263_0
Workunit 31564030
Created 15 Apr 2026, 17:46:31 UTC
Sent 15 Apr 2026, 17:46:33 UTC
Report deadline 20 Apr 2026, 17:46:33 UTC
Received 16 Apr 2026, 5:31:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 11 hours 44 min 43 sec
CPU time 11 hours 37 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 828.11 MB
Peak swap size 19.15 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:47:52 (15652): wrapper (7.9.26016): starting
19:47:52 (15652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
19:47:54 (15652): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:47:54 (15652): 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
07:31:16 (15652): C:/Windows/system32/cmd.exe exited; CPU time 41834.453125
07:31:16 (15652): 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: 9062761 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000061C800, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x00000000005C4900, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000000005C4890, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x00000000005C4660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x00000000005C45F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x0000000002688300, 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) : {3835114} normal block at 0x00000000005BD200, 8 bytes long.
 Data: <  (     > 00 00 28 02 00 00 00 00 
{3833953} normal block at 0x00000000005BD6B0, 8 bytes long.
 Data: <&#160;Iq     > A0 49 71 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000000005B0AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000000005B1790, 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 0x00000000005C57B0, 16 bytes long.
 Data: < d\             > 08 64 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000005C5670, 16 bytes long.
 Data: <&#224;c\             > E0 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000000005C1130, 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 0x00000000005C5990, 16 bytes long.
 Data: <&#184;c\             > B8 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005C56C0, 16 bytes long.
 Data: < c\             > 90 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000000005C5DA0, 16 bytes long.
 Data: <hc\             > 68 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005C5C10, 16 bytes long.
 Data: <@c\             > 40 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005C46D0, 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 0x00000000005C5BC0, 16 bytes long.
 Data: <&#184; [             > B8 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005C0CB0, 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 0x00000000005C5FD0, 16 bytes long.
 Data: <  [             > 90 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005C5940, 16 bytes long.
 Data: <h [             > 68 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000000005C5580, 16 bytes long.
 Data: <@ [             > 40 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005C5C60, 16 bytes long.
 Data: <  [             > 18 05 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005C5A80, 16 bytes long.
 Data: <&#240; [             > F0 04 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000005C5D50, 16 bytes long.
 Data: <&#200; [             > C8 04 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005C0B30, 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 0x00000000005C5760, 16 bytes long.
 Data: <&#160; [             > A0 04 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005B04A0, 320 bytes long.
 Data: <`W\     0 \     > 60 57 5C 00 00 00 00 00 30 0B 5C 00 00 00 00 00 
{272} normal block at 0x00000000005C5350, 16 bytes long.
 Data: < c\             > 20 63 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005C5440, 16 bytes long.
 Data: <&#248;b\             > F8 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000000005C1370, 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 0x00000000005C5620, 16 bytes long.
 Data: <&#208;b\             > D0 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005C0890, 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 0x00000000005C5B70, 16 bytes long.
 Data: < b\             > 18 62 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005C5300, 16 bytes long.
 Data: <&#240;a\             > F0 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005C5D00, 16 bytes long.
 Data: <&#200;a\             > C8 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005C58F0, 16 bytes long.
 Data: <&#160;a\             > A0 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005C52B0, 16 bytes long.
 Data: <xa\             > 78 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005C55D0, 16 bytes long.
 Data: <Pa\             > 50 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005C51C0, 16 bytes long.
 Data: <PJ\             > 50 4A 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005C4A50, 40 bytes long.
 Data: <&#192;Q\      &#131;h     > C0 51 5C 00 00 00 00 00 00 83 68 02 00 00 00 00 
{258} normal block at 0x00000000005C5E90, 16 bytes long.
 Data: <0a\             > 30 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000005C54E0, 16 bytes long.
 Data: < a\             > 08 61 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000000005C0830, 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 0x00000000005C5530, 16 bytes long.
 Data: <&#224;`\             > E0 60 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005C60E0, 992 bytes long.
 Data: <0U\     0 \     > 30 55 5C 00 00 00 00 00 30 08 5C 00 00 00 00 00 
{90} normal block at 0x00000000005C12B0, 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 0x00000000005BCEE0, 16 bytes long.
 Data: <&#224;&#218;Z             > E0 DA 5A 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000000005ADAE0, 40 bytes long.
 Data: <&#224;&#206;[     &#176; \     > E0 CE 5B 00 00 00 00 00 B0 12 5C 00 00 00 00 00 
{67} normal block at 0x00000000005BD8E0, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000000005BD840, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000000005BCF80, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000005BD930, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000005BD160, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000005BD110, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005BDC00, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005BDD40, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005BDBB0, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005BDB60, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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