Task 38627379

Name cdk8_A24_A26_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND1584_0
Workunit 31577369
Created 24 Apr 2026, 11:49:00 UTC
Sent 24 Apr 2026, 12:08:22 UTC
Report deadline 29 Apr 2026, 12:08:22 UTC
Received 24 Apr 2026, 19:54:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 7 hours 41 min 10 sec
CPU time 7 hours 41 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 995.56 MB
Peak swap size 10.32 GB
Peak disk usage 3.86 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:15:31 (34000): wrapper (7.9.26016): starting
21:15:31 (34000): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A26_0.pdb
QB_A24_A26_0.xml
QB_A24_A26.inpcrd
QB_A24_A26_input.yaml
QB_A24_A26.pdb
QB_A24_A26.prmtop
QB_A24_A26_sys.xml
run.bat
run.sh
21:15:33 (34000): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:15:33 (34000): 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 'D:\BOINC\slots\28\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 'D:\BOINC\slots\28\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
04:49:54 (34000): C:/Windows/system32/cmd.exe exited; CPU time 27670.906250
04:49:54 (34000): 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: 478294171 bytes.
Dumping objects ->
{3835582} normal block at 0x000001746AB95720, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000001746CC60EC0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000001746CC60620, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000001746CC60DA0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000001746CC60D40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000001746AB95CD0, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000001746ABFB070, 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) : {3835493} normal block at 0x000001746AB8DC70, 8 bytes long.
 Data: <   kt   > 00 00 03 6B 74 01 00 00 
{3834771} normal block at 0x000001746ABFAAC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000001746AB8DCC0, 8 bytes long.
 Data: <&#176; &#183;jt   > B0 E0 B7 6A 74 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001746AB81540, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001746AB82B10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001746AB96A10, 16 bytes long.
 Data: < v&#185;jt           > 18 76 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001746AB96560, 16 bytes long.
 Data: < u&#185;jt           > F0 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001746AB8FD80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001746AB96830, 16 bytes long.
 Data: <&#200;u&#185;jt           > C8 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001746AB966F0, 16 bytes long.
 Data: < u&#185;jt           > A0 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001746AB96C40, 16 bytes long.
 Data: <xu&#185;jt           > 78 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001746AB96BF0, 16 bytes long.
 Data: <Pu&#185;jt           > 50 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001746AB959C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001746AB96740, 16 bytes long.
 Data: <( &#184;jt           > 28 1F B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001746AB8FE40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001746AB96920, 16 bytes long.
 Data: <  &#184;jt           > 00 1F B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001746AB96510, 16 bytes long.
 Data: <&#216; &#184;jt           > D8 1E B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001746AB970F0, 16 bytes long.
 Data: <&#176; &#184;jt           > B0 1E B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001746AB97000, 16 bytes long.
 Data: <  &#184;jt           > 88 1E B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001746AB971E0, 16 bytes long.
 Data: <` &#184;jt           > 60 1E B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001746AB96F60, 16 bytes long.
 Data: <8 &#184;jt           > 38 1E B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001746AB90500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001746AB97140, 16 bytes long.
 Data: <  &#184;jt           > 10 1E B8 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001746AB81E10, 320 bytes long.
 Data: <@q&#185;jt     &#185;jt   > 40 71 B9 6A 74 01 00 00 00 05 B9 6A 74 01 00 00 
{280} normal block at 0x000001746AB970A0, 16 bytes long.
 Data: <0u&#185;jt           > 30 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001746AB96880, 16 bytes long.
 Data: < u&#185;jt           > 08 75 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001746AB90980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001746AB97050, 16 bytes long.
 Data: < t&#185;jt           > E0 74 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001746AB900E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001746AB96FB0, 16 bytes long.
 Data: <(t&#185;jt           > 28 74 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001746AB96D80, 16 bytes long.
 Data: < t&#185;jt           > 00 74 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001746AB966A0, 16 bytes long.
 Data: <&#216;s&#185;jt           > D8 73 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001746AB964C0, 16 bytes long.
 Data: <&#176;s&#185;jt           > B0 73 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001746AB96470, 16 bytes long.
 Data: < s&#185;jt           > 88 73 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001746AB96AB0, 16 bytes long.
 Data: <`s&#185;jt           > 60 73 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001746AB96F10, 16 bytes long.
 Data: < X&#185;jt           > E0 58 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001746AB958E0, 40 bytes long.
 Data: < o&#185;jt   &#208;\&#185;jt   > 10 6F B9 6A 74 01 00 00 D0 5C B9 6A 74 01 00 00 
{266} normal block at 0x000001746AB96EC0, 16 bytes long.
 Data: <@s&#185;jt           > 40 73 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001746AB967E0, 16 bytes long.
 Data: < s&#185;jt           > 18 73 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001746AB90B60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001746AB963D0, 16 bytes long.
 Data: < r&#185;jt           > F0 72 B9 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001746AB972F0, 992 bytes long.
 Data: <&#208;c&#185;jt   ` &#185;jt   > D0 63 B9 6A 74 01 00 00 60 0B B9 6A 74 01 00 00 
{98} normal block at 0x000001746AB907A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001746AB8DD10, 16 bytes long.
 Data: < &#220;&#183;jt           > 10 DC B7 6A 74 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001746AB7DC10, 40 bytes long.
 Data: < &#221;&#184;jt     &#185;jt   > 10 DD B8 6A 74 01 00 00 A0 07 B9 6A 74 01 00 00 
{73} normal block at 0x000001746AB8DF90, 16 bytes long.
 Data: <   &#198;            > 80 EA 1B C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001746AB8DF40, 16 bytes long.
 Data: <@  &#198;            > 40 E9 1B C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001746AB8E2B0, 16 bytes long.
 Data: < W &#198;            > F8 57 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001746AB8DE00, 16 bytes long.
 Data: <&#216;W &#198;            > D8 57 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001746AB8E350, 16 bytes long.
 Data: <P  &#198;            > 50 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001746AB8DEF0, 16 bytes long.
 Data: <0  &#198;            > 30 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001746AB8E260, 16 bytes long.
 Data: <   &#198;            > E0 02 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001746AB8E490, 16 bytes long.
 Data: <   &#198;            > 10 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001746AB8DAE0, 16 bytes long.
 Data: <p  &#198;            > 70 04 18 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001746AB8DB30, 16 bytes long.
 Data: < &#192; &#198;            > 18 C0 16 C6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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