Task 38613706

Name CDK2_A10_A01_r0_2-QUICO_ATM_OpenFF_CDK2-5-6-RND5164_0
Workunit 31566145
Created 17 Apr 2026, 0:22:10 UTC
Sent 17 Apr 2026, 0:22:10 UTC
Report deadline 22 Apr 2026, 0:22:10 UTC
Received 17 Apr 2026, 20:04:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 5 hours 55 min 59 sec
CPU time 5 hours 24 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 802.74 MB
Peak swap size 13.30 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:52:26 (1848): wrapper (7.9.26016): starting
15:52:26 (1848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
15:52:28 (1848): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:52:28 (1848): 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:\BOINC\004\slots\2\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:\BOINC\004\slots\2\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
22:03:40 (1848): C:/Windows/system32/cmd.exe exited; CPU time 19486.625000
22:03:40 (1848): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 674765859 bytes.
Dumping objects ->
{3835245} normal block at 0x0000029FE1D36520, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x0000029FE3B61B30, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x0000029FE3B61470, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x0000029FE3B61410, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x0000029FE3B611D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x0000029FE1D36210, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x0000029FE1D7EE80, 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) : {3835156} normal block at 0x0000029FE1D2D550, 8 bytes long.
 Data: <  5&#226;&#159;   > 00 00 35 E2 9F 02 00 00 
{3834543} normal block at 0x0000029FE1D7DA30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000029FE1D2D0A0, 8 bytes long.
 Data: < &#213;&#209;&#225;&#159;   > 00 D5 D1 E1 9F 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000029FE1D21300, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029FE1D22410, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000029FE1D350F0, 16 bytes long.
 Data: <(^&#211;&#225;&#159;           > 28 5E D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029FE1D34920, 16 bytes long.
 Data: < ^&#211;&#225;&#159;           > 00 5E D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029FE1D310C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000029FE1D352D0, 16 bytes long.
 Data: <&#216;]&#211;&#225;&#159;           > D8 5D D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029FE1D348D0, 16 bytes long.
 Data: <&#176;]&#211;&#225;&#159;           > B0 5D D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029FE1D35410, 16 bytes long.
 Data: < ]&#211;&#225;&#159;           > 88 5D D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029FE1D354B0, 16 bytes long.
 Data: <`]&#211;&#225;&#159;           > 60 5D D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029FE1D36280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000029FE1D34BF0, 16 bytes long.
 Data: <H &#210;&#225;&#159;           > 48 05 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029FE1D30760, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000029FE1D350A0, 16 bytes long.
 Data: <  &#210;&#225;&#159;           > 20 05 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029FE1D35230, 16 bytes long.
 Data: <&#248; &#210;&#225;&#159;           > F8 04 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029FE1D34970, 16 bytes long.
 Data: <&#208; &#210;&#225;&#159;           > D0 04 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029FE1D34880, 16 bytes long.
 Data: <&#168; &#210;&#225;&#159;           > A8 04 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029FE1D35140, 16 bytes long.
 Data: <  &#210;&#225;&#159;           > 80 04 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029FE1D34FB0, 16 bytes long.
 Data: <X &#210;&#225;&#159;           > 58 04 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029FE1D30520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000029FE1D34740, 16 bytes long.
 Data: <0 &#210;&#225;&#159;           > 30 04 D2 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029FE1D20430, 320 bytes long.
 Data: <@G&#211;&#225;&#159;     &#211;&#225;&#159;   > 40 47 D3 E1 9F 02 00 00 20 05 D3 E1 9F 02 00 00 
{266} normal block at 0x0000029FE1D355A0, 16 bytes long.
 Data: <@]&#211;&#225;&#159;           > 40 5D D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029FE1D353C0, 16 bytes long.
 Data: < ]&#211;&#225;&#159;           > 18 5D D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029FE1D30640, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000029FE1D34AB0, 16 bytes long.
 Data: <&#240;\&#211;&#225;&#159;           > F0 5C D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029FE1D30940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000029FE1D35460, 16 bytes long.
 Data: <8\&#211;&#225;&#159;           > 38 5C D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029FE1D347E0, 16 bytes long.
 Data: < \&#211;&#225;&#159;           > 10 5C D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029FE1D34C40, 16 bytes long.
 Data: <&#232;[&#211;&#225;&#159;           > E8 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029FE1D34A10, 16 bytes long.
 Data: <&#192;[&#211;&#225;&#159;           > C0 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029FE1D34F60, 16 bytes long.
 Data: < [&#211;&#225;&#159;           > 98 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029FE1D34790, 16 bytes long.
 Data: <p[&#211;&#225;&#159;           > 70 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029FE1D34E70, 16 bytes long.
 Data: < &#225;&#209;&#225;&#159;           > 20 E1 D1 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029FE1D1E120, 40 bytes long.
 Data: <pN&#211;&#225;&#159;    b&#211;&#225;&#159;   > 70 4E D3 E1 9F 02 00 00 10 62 D3 E1 9F 02 00 00 
{252} normal block at 0x0000029FE1D35190, 16 bytes long.
 Data: <P[&#211;&#225;&#159;           > 50 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000029FE1D34CE0, 16 bytes long.
 Data: <([&#211;&#225;&#159;           > 28 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000029FE1D307C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000029FE1D34830, 16 bytes long.
 Data: < [&#211;&#225;&#159;           > 00 5B D3 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000029FE1D35B00, 992 bytes long.
 Data: <0H&#211;&#225;&#159;   &#192; &#211;&#225;&#159;   > 30 48 D3 E1 9F 02 00 00 C0 07 D3 E1 9F 02 00 00 
{84} normal block at 0x0000029FE1D304C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000029FE1D2D500, 16 bytes long.
 Data: <0&#218;&#209;&#225;&#159;           > 30 DA D1 E1 9F 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000029FE1D1DA30, 40 bytes long.
 Data: < &#213;&#210;&#225;&#159;   &#192; &#211;&#225;&#159;   > 00 D5 D2 E1 9F 02 00 00 C0 04 D3 E1 9F 02 00 00 
{61} normal block at 0x0000029FE1D2D820, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029FE1D2D410, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029FE1D2CE70, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029FE1D2D3C0, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029FE1D2DC30, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029FE1D2CDD0, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029FE1D2DB90, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029FE1D2D050, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000029FE1D2D320, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000029FE1D2D280, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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