Task 38606099

Name CDK2_A07_A10_r0_3-QUICO_ATM_OpenFF_CDK2-0-6-RND7160_0
Workunit 31559911
Created 14 Apr 2026, 7:42:48 UTC
Sent 14 Apr 2026, 7:43:04 UTC
Report deadline 19 Apr 2026, 7:43:04 UTC
Received 16 Apr 2026, 23:38:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 9 hours 5 min 47 sec
CPU time 8 hours 34 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.45 MB
Peak swap size 11.63 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:34:40 (8308): wrapper (7.9.26016): starting
16:34:40 (8308): 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
16:34:44 (8308): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:34:44 (8308): 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\48\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\48\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
01:38:05 (8308): C:/Windows/system32/cmd.exe exited; CPU time 30896.109375
01:38:05 (8308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 496273189 bytes.
Dumping objects ->
{3835297} normal block at 0x000001D524380F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000001D524381D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001D5243815D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x000001D524380ED0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001D524381CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x000001D52435BC10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000001D5243BD700, 102 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) : {3835208} normal block at 0x000001D5226C6EA0, 8 bytes long.
 Data: <  i"&#213;   > 00 00 69 22 D5 01 00 00 
{3834570} normal block at 0x000001D5243BD180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001D5226C6450, 8 bytes long.
 Data: <  8$&#213;   > 20 1E 38 24 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D5226D10F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D5226BADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D5226D27C0, 16 bytes long.
 Data: <(7m"&#213;           > 28 37 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D5226D2770, 16 bytes long.
 Data: < 7m"&#213;           > 00 37 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D5226CD4E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D5226D22C0, 16 bytes long.
 Data: <&#216;6m"&#213;           > D8 36 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D5226D2A90, 16 bytes long.
 Data: <&#176;6m"&#213;           > B0 36 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5226D23B0, 16 bytes long.
 Data: < 6m"&#213;           > 88 36 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5226D2360, 16 bytes long.
 Data: <`6m"&#213;           > 60 36 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5226CB140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D5226D2630, 16 bytes long.
 Data: <&#232;&#194;l"&#213;           > E8 C2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D5226CD420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D5226D2220, 16 bytes long.
 Data: <&#192;&#194;l"&#213;           > C0 C2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D5226D2180, 16 bytes long.
 Data: < &#194;l"&#213;           > 98 C2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5226D2BD0, 16 bytes long.
 Data: <p&#194;l"&#213;           > 70 C2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5226D2950, 16 bytes long.
 Data: <H&#194;l"&#213;           > 48 C2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5226D2130, 16 bytes long.
 Data: < &#194;l"&#213;           > 20 C2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5226D2A40, 16 bytes long.
 Data: <&#248;&#193;l"&#213;           > F8 C1 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D5226CCF40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D5226D20E0, 16 bytes long.
 Data: <&#208;&#193;l"&#213;           > D0 C1 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D5226CC1D0, 320 bytes long.
 Data: <&#224; m"&#213;   @&#207;l"&#213;   > E0 20 6D 22 D5 01 00 00 40 CF 6C 22 D5 01 00 00 
{269} normal block at 0x000001D5226D2270, 16 bytes long.
 Data: <@6m"&#213;           > 40 36 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D5226D2590, 16 bytes long.
 Data: < 6m"&#213;           > 18 36 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5226CCDC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D5226D2310, 16 bytes long.
 Data: <&#240;5m"&#213;           > F0 35 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D5226CCBE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D5226D2040, 16 bytes long.
 Data: <85m"&#213;           > 38 35 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D5226D2D60, 16 bytes long.
 Data: < 5m"&#213;           > 10 35 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5226D2860, 16 bytes long.
 Data: <&#232;4m"&#213;           > E8 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5226D2F90, 16 bytes long.
 Data: <&#192;4m"&#213;           > C0 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D5226D2090, 16 bytes long.
 Data: < 4m"&#213;           > 98 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D5226D2EF0, 16 bytes long.
 Data: <p4m"&#213;           > 70 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D5226D2EA0, 16 bytes long.
 Data: < &#178;l"&#213;           > 90 B2 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D5226CB290, 40 bytes long.
 Data: <&#160;.m"&#213;    &#188;5$&#213;   > A0 2E 6D 22 D5 01 00 00 10 BC 35 24 D5 01 00 00 
{255} normal block at 0x000001D5226D29A0, 16 bytes long.
 Data: <P4m"&#213;           > 50 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D5226D2E00, 16 bytes long.
 Data: <(4m"&#213;           > 28 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D5226CD2A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D5226D2540, 16 bytes long.
 Data: < 4m"&#213;           > 00 34 6D 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D5226D3400, 992 bytes long.
 Data: <@%m"&#213;   &#160;&#210;l"&#213;   > 40 25 6D 22 D5 01 00 00 A0 D2 6C 22 D5 01 00 00 
{87} normal block at 0x000001D5226CD000, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D5226C63B0, 16 bytes long.
 Data: <`&#176;l"&#213;           > 60 B0 6C 22 D5 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D5226CB060, 40 bytes long.
 Data: <&#176;cl"&#213;    &#208;l"&#213;   > B0 63 6C 22 D5 01 00 00 00 D0 6C 22 D5 01 00 00 
{64} normal block at 0x000001D5226C6AE0, 16 bytes long.
 Data: < &#234;!&#224;&#247;           > 80 EA 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D5226C6360, 16 bytes long.
 Data: <@&#233;!&#224;&#247;           > 40 E9 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D5226C6B30, 16 bytes long.
 Data: <&#248;W &#224;&#247;           > F8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D5226C6CC0, 16 bytes long.
 Data: <&#216;W &#224;&#247;           > D8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D5226C6C70, 16 bytes long.
 Data: <P  &#224;&#247;           > 50 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D5226C7170, 16 bytes long.
 Data: <0  &#224;&#247;           > 30 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D5226C6C20, 16 bytes long.
 Data: <&#224;  &#224;&#247;           > E0 02 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D5226C71C0, 16 bytes long.
 Data: <   &#224;&#247;           > 10 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D5226C65E0, 16 bytes long.
 Data: <p  &#224;&#247;           > 70 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D5226C7120, 16 bytes long.
 Data: < &#192; &#224;&#247;           > 18 C0 1C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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