Task 38607139

Name CDK2_A12_A03_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND0846_0
Workunit 31560798
Created 14 Apr 2026, 8:39:33 UTC
Sent 14 Apr 2026, 8:40:31 UTC
Report deadline 19 Apr 2026, 8:40:31 UTC
Received 14 Apr 2026, 14:21:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650006
Run time 5 hours 38 min 23 sec
CPU time 5 hours 20 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.09 MB
Peak swap size 7.09 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:42:04 (10448): wrapper (7.9.26016): starting
09:42:04 (10448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
09:42:06 (10448): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:42:06 (10448): 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 'H:\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 'H:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:19:05 (10448): C:/Windows/system32/cmd.exe exited; CPU time 19219.312500
15:19:05 (10448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 394252505 bytes.
Dumping objects ->
{3835205} normal block at 0x000002AA8C530BC0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835194} normal block at 0x000002AA8C67A350, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835183} normal block at 0x000002AA8C67A2F0, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835172} normal block at 0x000002AA8C67A290, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835161} normal block at 0x000002AA8C679F30, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835130} normal block at 0x000002AA8C5314F0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835117} normal block at 0x000002AA8AA6C970, 8 bytes long.
 Data: <  &#163;&#138;&#170;   > 00 00 A3 8A AA 02 00 00 
{3833971} normal block at 0x000002AA8AA6BF70, 8 bytes long.
 Data: < &#242;&#165;&#138;&#170;   > 20 F2 A5 8A AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002AA8AA75810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002AA8AA5EF90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000002AA8AA770C0, 16 bytes long.
 Data: <&#184; &#167;&#138;&#170;           > B8 81 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002AA8AA77070, 16 bytes long.
 Data: <  &#167;&#138;&#170;           > 90 81 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002AA8AA73820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000002AA8AA76D00, 16 bytes long.
 Data: <h &#167;&#138;&#170;           > 68 81 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AA8AA76FD0, 16 bytes long.
 Data: <@ &#167;&#138;&#170;           > 40 81 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AA8AA77700, 16 bytes long.
 Data: <  &#167;&#138;&#170;           > 18 81 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AA8AA774D0, 16 bytes long.
 Data: <&#240; &#167;&#138;&#170;           > F0 80 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA8AA70A80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000002AA8AA76E90, 16 bytes long.
 Data: < 	&#166;&#138;&#170;           > 98 09 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AA8AA73160, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000002AA8AA76A30, 16 bytes long.
 Data: <p	&#166;&#138;&#170;           > 70 09 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AA8AA76B70, 16 bytes long.
 Data: <H	&#166;&#138;&#170;           > 48 09 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AA8AA76B20, 16 bytes long.
 Data: < 	&#166;&#138;&#170;           > 20 09 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AA8AA76E40, 16 bytes long.
 Data: <&#248; &#166;&#138;&#170;           > F8 08 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AA8AA76DF0, 16 bytes long.
 Data: <&#208; &#166;&#138;&#170;           > D0 08 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AA8AA77480, 16 bytes long.
 Data: <&#168; &#166;&#138;&#170;           > A8 08 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AA8AA73520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000002AA8AA76DA0, 16 bytes long.
 Data: <  &#166;&#138;&#170;           > 80 08 A6 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AA8AA60880, 320 bytes long.
 Data: <&#160;m&#167;&#138;&#170;    5&#167;&#138;&#170;   > A0 6D A7 8A AA 02 00 00 20 35 A7 8A AA 02 00 00 
{281} normal block at 0x000002AA8AA77520, 16 bytes long.
 Data: <&#208; &#167;&#138;&#170;           > D0 80 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AA8AA76F80, 16 bytes long.
 Data: <&#168; &#167;&#138;&#170;           > A8 80 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA8AA72FE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000002AA8AA77430, 16 bytes long.
 Data: <  &#167;&#138;&#170;           > 80 80 A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AA8AA730A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000002AA8AA77020, 16 bytes long.
 Data: <&#200; &#167;&#138;&#170;           > C8 7F A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AA8AA76990, 16 bytes long.
 Data: <&#160; &#167;&#138;&#170;           > A0 7F A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA8AA76C60, 16 bytes long.
 Data: <x &#167;&#138;&#170;           > 78 7F A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AA8AA776B0, 16 bytes long.
 Data: <P &#167;&#138;&#170;           > 50 7F A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AA8AA76940, 16 bytes long.
 Data: <( &#167;&#138;&#170;           > 28 7F A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AA8AA773E0, 16 bytes long.
 Data: <  &#167;&#138;&#170;           > 00 7F A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AA8AA76F30, 16 bytes long.
 Data: <  &#167;&#138;&#170;           > 90 0D A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA8AA70D90, 40 bytes long.
 Data: <0o&#167;&#138;&#170;   &#240; S&#140;&#170;   > 30 6F A7 8A AA 02 00 00 F0 14 53 8C AA 02 00 00 
{267} normal block at 0x000002AA8AA76BC0, 16 bytes long.
 Data: <&#224;~&#167;&#138;&#170;           > E0 7E A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AA8AA772F0, 16 bytes long.
 Data: <&#184;~&#167;&#138;&#170;           > B8 7E A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AA8AA73640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000002AA8AA77570, 16 bytes long.
 Data: < ~&#167;&#138;&#170;           > 90 7E A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AA8AA77E90, 992 bytes long.
 Data: <pu&#167;&#138;&#170;   @6&#167;&#138;&#170;   > 70 75 A7 8A AA 02 00 00 40 36 A7 8A AA 02 00 00 
{99} normal block at 0x000002AA8AA72E60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000002AA8AA6BF20, 16 bytes long.
 Data: <p &#167;&#138;&#170;           > 70 0E A7 8A AA 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002AA8AA70E70, 40 bytes long.
 Data: < &#191;&#166;&#138;&#170;   `.&#167;&#138;&#170;   > 20 BF A6 8A AA 02 00 00 60 2E A7 8A AA 02 00 00 
{76} normal block at 0x000002AA8AA6BED0, 16 bytes long.
 Data: < &#234; &#223;&#247;           > 80 EA 20 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002AA8AA6C830, 16 bytes long.
 Data: <@&#233; &#223;&#247;           > 40 E9 20 DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002AA8AA6C920, 16 bytes long.
 Data: <&#248;W &#223;&#247;           > F8 57 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002AA8AA6C790, 16 bytes long.
 Data: <&#216;W &#223;&#247;           > D8 57 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002AA8AA6BC00, 16 bytes long.
 Data: <P  &#223;&#247;           > 50 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AA8AA6BBB0, 16 bytes long.
 Data: <0  &#223;&#247;           > 30 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AA8AA6C470, 16 bytes long.
 Data: <&#224;  &#223;&#247;           > E0 02 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AA8AA6BD90, 16 bytes long.
 Data: <   &#223;&#247;           > 10 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AA8AA6C1F0, 16 bytes long.
 Data: <p  &#223;&#247;           > 70 04 1D DF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AA8AA6BE80, 16 bytes long.
 Data: < &#192; &#223;&#247;           > 18 C0 1B DF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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