Task 38624108

Name CDK2_A07_A13_r0_2-QUICO_ATM_OpenFF_CDK2-4-6-RND8485_1
Workunit 31574246
Created 22 Apr 2026, 11:39:53 UTC
Sent 22 Apr 2026, 11:39:56 UTC
Report deadline 27 Apr 2026, 11:39:56 UTC
Received 22 Apr 2026, 18:30:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652138
Run time 6 hours 14 min 5 sec
CPU time 5 hours 48 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,071.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.36 MB
Peak swap size 11.56 GB
Peak disk usage 3.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:16:47 (41256): wrapper (7.9.26016): starting
21:16:47 (41256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
21:16:49 (41256): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:16:49 (41256): 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 'F:\BOINC\BOINC_Data\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 'F:\BOINC\BOINC_Data\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
03:29:43 (41256): C:/Windows/system32/cmd.exe exited; CPU time 20889.953125
03:29:43 (41256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
240 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: 425307471 bytes.
Dumping objects ->
{3835339} normal block at 0x000001B7DEF28660, 48 bytes long.
 Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835328} normal block at 0x000001B7DEF282E0, 48 bytes long.
 Data: <HOME=F:\BOINC\BO> 48 4F 4D 45 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835317} normal block at 0x000001B7E0F53A40, 32 bytes long.
 Data: <TMP=F:\BOINC\BOI> 54 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 49 
{3835306} normal block at 0x000001B7DEF28270, 48 bytes long.
 Data: <TEMP=F:\BOINC\BO> 54 45 4D 50 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
{3835295} normal block at 0x000001B7DEF28190, 48 bytes long.
 Data: <TMPDIR=F:\BOINC\> 54 4D 50 44 49 52 3D 46 3A 5C 42 4F 49 4E 43 5C 
{3835264} normal block at 0x000001B7E0F06310, 64 bytes long.
 Data: <PATH=F:\BOINC\BO> 50 41 54 48 3D 46 3A 5C 42 4F 49 4E 43 5C 42 4F 
..\api\boinc_api.cpp(309) : {3835251} normal block at 0x000001B7DEF1DAE0, 8 bytes long.
 Data: <   &#222;&#183;   > 00 00 EB DE B7 01 00 00 
{3834041} normal block at 0x000001B7DEF1DFE0, 8 bytes long.
 Data: <   &#222;&#183;   > E0 1C F1 DE B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B7DEF14C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B7DEF15400, 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 0x000001B7DEF28EF0, 16 bytes long.
 Data: <X  &#222;&#183;           > 58 9E F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7DEF28B80, 16 bytes long.
 Data: <0  &#222;&#183;           > 30 9E F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7DEF22A90, 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 0x000001B7DEF29260, 16 bytes long.
 Data: <   &#222;&#183;           > 08 9E F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7DEF289A0, 16 bytes long.
 Data: <   &#222;&#183;           > E0 9D F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7DEF28950, 16 bytes long.
 Data: <&#184;  &#222;&#183;           > B8 9D F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B7DEF29210, 16 bytes long.
 Data: <   &#222;&#183;           > 90 9D F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B7DEF27FD0, 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 0x000001B7DEF291C0, 16 bytes long.
 Data: < 8 &#222;&#183;           > 08 38 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7DEF23510, 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 0x000001B7DEF290D0, 16 bytes long.
 Data: < 7 &#222;&#183;           > E0 37 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7DEF28A90, 16 bytes long.
 Data: <&#184;7 &#222;&#183;           > B8 37 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7DEF28900, 16 bytes long.
 Data: < 7 &#222;&#183;           > 90 37 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B7DEF28D60, 16 bytes long.
 Data: <h7 &#222;&#183;           > 68 37 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7DEF29080, 16 bytes long.
 Data: <@7 &#222;&#183;           > 40 37 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7DEF28E00, 16 bytes long.
 Data: < 7 &#222;&#183;           > 18 37 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7DEF23330, 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 0x000001B7DEF28E50, 16 bytes long.
 Data: < 6 &#222;&#183;           > F0 36 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7DEF136F0, 320 bytes long.
 Data: <P  &#222;&#183;   03 &#222;&#183;   > 50 8E F2 DE B7 01 00 00 30 33 F2 DE B7 01 00 00 
{272} normal block at 0x000001B7DEF288B0, 16 bytes long.
 Data: <p  &#222;&#183;           > 70 9D F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7DEF296C0, 16 bytes long.
 Data: <H  &#222;&#183;           > 48 9D F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7DEF22F10, 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 0x000001B7DEF28CC0, 16 bytes long.
 Data: <   &#222;&#183;           > 20 9D F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7DEF22A30, 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 0x000001B7DEF28BD0, 16 bytes long.
 Data: <h  &#222;&#183;           > 68 9C F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7DEF28860, 16 bytes long.
 Data: <@  &#222;&#183;           > 40 9C F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7DEF28B30, 16 bytes long.
 Data: <   &#222;&#183;           > 18 9C F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7DEF29490, 16 bytes long.
 Data: <   &#222;&#183;           > F0 9B F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7DEF29670, 16 bytes long.
 Data: <&#200;  &#222;&#183;           > C8 9B F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B7DEF289F0, 16 bytes long.
 Data: <   &#222;&#183;           > A0 9B F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B7DEF295D0, 16 bytes long.
 Data: <   &#222;&#183;           > A0 84 F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B7DEF284A0, 40 bytes long.
 Data: <&#208;  &#222;&#183;    c  &#183;   > D0 95 F2 DE B7 01 00 00 10 63 F0 E0 B7 01 00 00 
{258} normal block at 0x000001B7DEF28810, 16 bytes long.
 Data: <   &#222;&#183;           > 80 9B F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B7DEF28EA0, 16 bytes long.
 Data: <X  &#222;&#183;           > 58 9B F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B7DEF22B50, 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 0x000001B7DEF292B0, 16 bytes long.
 Data: <0  &#222;&#183;           > 30 9B F2 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B7DEF29B30, 992 bytes long.
 Data: <&#176;  &#222;&#183;   P+ &#222;&#183;   > B0 92 F2 DE B7 01 00 00 50 2B F2 DE B7 01 00 00 
{90} normal block at 0x000001B7DEF23030, 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 0x000001B7DEF1D810, 16 bytes long.
 Data: <`  &#222;&#183;           > 60 14 F1 DE B7 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B7DEF11460, 40 bytes long.
 Data: < &#216; &#222;&#183;   00 &#222;&#183;   > 10 D8 F1 DE B7 01 00 00 30 30 F2 DE B7 01 00 00 
{65} normal block at 0x000001B7DEF1E580, 16 bytes long.
 Data: <  &#209;&#192;            > 80 EA D1 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7DEF1DBD0, 16 bytes long.
 Data: <@ &#209;&#192;            > 40 E9 D1 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7DEF1DA90, 16 bytes long.
 Data: < W&#206;&#192;            > F8 57 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7DEF1E530, 16 bytes long.
 Data: <&#216;W&#206;&#192;            > D8 57 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B7DEF1E350, 16 bytes long.
 Data: <P &#206;&#192;            > 50 04 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B7DEF1D720, 16 bytes long.
 Data: <0 &#206;&#192;            > 30 04 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B7DEF1DD60, 16 bytes long.
 Data: <  &#206;&#192;            > E0 02 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B7DEF1E1C0, 16 bytes long.
 Data: <  &#206;&#192;            > 10 04 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001B7DEF1DF40, 16 bytes long.
 Data: <p &#206;&#192;            > 70 04 CE C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001B7DEF1E260, 16 bytes long.
 Data: < &#192;&#204;&#192;            > 18 C0 CC C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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