Task 38624890

Name cdk8_A14_A15_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND2080_0
Workunit 31575227
Created 23 Apr 2026, 8:43:43 UTC
Sent 23 Apr 2026, 8:43:50 UTC
Report deadline 28 Apr 2026, 8:43:50 UTC
Received 24 Apr 2026, 4:43:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648619
Run time 6 hours 30 min 41 sec
CPU time 6 hours 30 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,555.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 881.38 MB
Peak swap size 10.34 GB
Peak disk usage 3.17 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
00:19:27 (23760): wrapper (7.9.26016): starting
00:19:27 (23760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A15_0.pdb
QB_A14_A15_0.xml
QB_A14_A15.inpcrd
QB_A14_A15_input.yaml
QB_A14_A15.pdb
QB_A14_A15.prmtop
QB_A14_A15_sys.xml
run.bat
run.sh
00:19:29 (23760): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:19:29 (23760): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
06:42:05 (23760): C:/Windows/system32/cmd.exe exited; CPU time 23441.687500
06:42:05 (23760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 389975887 bytes.
Dumping objects ->
{3835650} normal block at 0x000002580DFE5AC0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835639} normal block at 0x000002580DFE4C50, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835628} normal block at 0x000002580C215640, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835617} normal block at 0x000002580C215170, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835606} normal block at 0x000002580C215480, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835575} normal block at 0x000002580DF57B30, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835564} normal block at 0x000002580DF69810, 195 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) : {3835561} normal block at 0x000002580C20B530, 8 bytes long.
 Data: <    X   > 00 00 19 0C 58 02 00 00 
{3834735} normal block at 0x000002580DF69710, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002580C20B440, 8 bytes long.
 Data: < &#220;  X   > 10 DC 1F 0C 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002580C201640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002580C202570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002580C216B20, 16 bytes long.
 Data: <&#248;o! X           > F8 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002580C216170, 16 bytes long.
 Data: <&#208;o! X           > D0 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002580C210760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002580C215D60, 16 bytes long.
 Data: <&#168;o! X           > A8 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002580C2164E0, 16 bytes long.
 Data: < o! X           > 80 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002580C216120, 16 bytes long.
 Data: <Xo! X           > 58 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002580C216490, 16 bytes long.
 Data: <0o! X           > 30 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002580C215720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002580C2163F0, 16 bytes long.
 Data: <(   X           > 28 03 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002580C210280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002580C216B70, 16 bytes long.
 Data: <    X           > 00 03 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002580C216A30, 16 bytes long.
 Data: <&#216;   X           > D8 02 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002580C2168F0, 16 bytes long.
 Data: <&#176;   X           > B0 02 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002580C215D10, 16 bytes long.
 Data: <    X           > 88 02 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002580C2160D0, 16 bytes long.
 Data: <`   X           > 60 02 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002580C215FE0, 16 bytes long.
 Data: <8   X           > 38 02 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002580C2101C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002580C216710, 16 bytes long.
 Data: <    X           > 10 02 20 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002580C200210, 320 bytes long.
 Data: < g! X   &#192; ! X   > 10 67 21 0C 58 02 00 00 C0 01 21 0C 58 02 00 00 
{274} normal block at 0x000002580C2169E0, 16 bytes long.
 Data: < o! X           > 10 6F 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002580C216440, 16 bytes long.
 Data: <&#232;n! X           > E8 6E 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002580C2104C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002580C2163A0, 16 bytes long.
 Data: <&#192;n! X           > C0 6E 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002580C210640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002580C215EF0, 16 bytes long.
 Data: < n! X           > 08 6E 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002580C2161C0, 16 bytes long.
 Data: <&#224;m! X           > E0 6D 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002580C216350, 16 bytes long.
 Data: <&#184;m! X           > B8 6D 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002580C216AD0, 16 bytes long.
 Data: < m! X           > 90 6D 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002580C216800, 16 bytes long.
 Data: <hm! X           > 68 6D 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002580C2165D0, 16 bytes long.
 Data: <@m! X           > 40 6D 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002580C216300, 16 bytes long.
 Data: <0S! X           > 30 53 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002580C215330, 40 bytes long.
 Data: < c! X   0{&#245; X   > 00 63 21 0C 58 02 00 00 30 7B F5 0D 58 02 00 00 
{260} normal block at 0x000002580C216990, 16 bytes long.
 Data: < m! X           > 20 6D 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002580C215EA0, 16 bytes long.
 Data: <&#248;l! X           > F8 6C 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002580C20FA40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002580C216C60, 16 bytes long.
 Data: <&#208;l! X           > D0 6C 21 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002580C216CD0, 992 bytes long.
 Data: <`l! X   @&#250;  X   > 60 6C 21 0C 58 02 00 00 40 FA 20 0C 58 02 00 00 
{92} normal block at 0x000002580C20FF80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002580C20B940, 16 bytes long.
 Data: <&#224;&#215;  X           > E0 D7 1F 0C 58 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002580C1FD7E0, 40 bytes long.
 Data: <@&#185;  X    &#255;  X   > 40 B9 20 0C 58 02 00 00 80 FF 20 0C 58 02 00 00 
{69} normal block at 0x000002580C20AB30, 16 bytes long.
 Data: < &#234;_ &#246;           > 80 EA 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002580C20AC70, 16 bytes long.
 Data: <@&#233;_ &#246;           > 40 E9 5F 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002580C20B800, 16 bytes long.
 Data: <&#248;W\ &#246;           > F8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002580C20AB80, 16 bytes long.
 Data: <&#216;W\ &#246;           > D8 57 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002580C20B030, 16 bytes long.
 Data: <P \ &#246;           > 50 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002580C20B710, 16 bytes long.
 Data: <0 \ &#246;           > 30 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002580C20B2B0, 16 bytes long.
 Data: <&#224; \ &#246;           > E0 02 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002580C20B260, 16 bytes long.
 Data: <  \ &#246;           > 10 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002580C20B990, 16 bytes long.
 Data: <p \ &#246;           > 70 04 5C 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002580C20B490, 16 bytes long.
 Data: < &#192;Z &#246;           > 18 C0 5A 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra