Task 38623730

Name CDK2_A03_A16_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND8144_0
Workunit 31574296
Created 21 Apr 2026, 21:06:52 UTC
Sent 21 Apr 2026, 21:06:58 UTC
Report deadline 26 Apr 2026, 21:06:58 UTC
Received 24 Apr 2026, 12:43:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 19 hours 5 min 56 sec
CPU time 18 hours 27 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.67 MB
Peak swap size 3.86 GB
Peak disk usage 3.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:39:00 (9360): wrapper (7.9.26016): starting
19:39:00 (9360): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A16_0.pdb
QB_A03_A16_0.xml
QB_A03_A16.inpcrd
QB_A03_A16_input.yaml
QB_A03_A16.pdb
QB_A03_A16.prmtop
QB_A03_A16_sys.xml
run.bat
run.sh
19:39:08 (9360): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:39:08 (9360): 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:\ProgramData\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 'C:\ProgramData\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
14:41:22 (9360): C:/Windows/system32/cmd.exe exited; CPU time 66452.281250
14:41:22 (9360): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 778265723 bytes.
Dumping objects ->
{3835132} normal block at 0x000001BE213F0BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x000001BE213F12C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x000001BE213F0920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x000001BE213F1020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x000001BE213F1100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x000001BE214E53A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x000001BE1FA5C700, 145 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) : {3835043} normal block at 0x000001BE1FA07FB0, 8 bytes long.
 Data: <  .!&#190;   > 00 00 2E 21 BE 01 00 00 
{3834495} normal block at 0x000001BE1FA5D8E0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001BE1FA07F60, 8 bytes long.
 Data: <&#192;*T!&#190;   > C0 2A 54 21 BE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001BE1FA129D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BE1F9FDFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001BE1FA13C40, 16 bytes long.
 Data: <HM&#161; &#190;           > 48 4D A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BE1FA145F0, 16 bytes long.
 Data: < M&#161; &#190;           > 20 4D A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BE1FA0C670, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001BE1FA14000, 16 bytes long.
 Data: <&#248;L&#161; &#190;           > F8 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BE1FA14500, 16 bytes long.
 Data: <&#208;L&#161; &#190;           > D0 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BE1FA14370, 16 bytes long.
 Data: <&#168;L&#161; &#190;           > A8 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BE1FA13C90, 16 bytes long.
 Data: < L&#161; &#190;           > 80 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BE1FA0E600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001BE1FA13BF0, 16 bytes long.
 Data: <H&#224;&#160; &#190;           > 48 E0 A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BE1FA0CF70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001BE1FA140A0, 16 bytes long.
 Data: < &#224;&#160; &#190;           > 20 E0 A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BE1FA144B0, 16 bytes long.
 Data: <&#248;&#223;&#160; &#190;           > F8 DF A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BE1FA14280, 16 bytes long.
 Data: <&#208;&#223;&#160; &#190;           > D0 DF A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BE1FA13FB0, 16 bytes long.
 Data: <&#168;&#223;&#160; &#190;           > A8 DF A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BE1FA14960, 16 bytes long.
 Data: < &#223;&#160; &#190;           > 80 DF A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BE1FA14780, 16 bytes long.
 Data: <X&#223;&#160; &#190;           > 58 DF A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BE1FA0C730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001BE1FA13BA0, 16 bytes long.
 Data: <0&#223;&#160; &#190;           > 30 DF A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BE1FA0DF30, 320 bytes long.
 Data: <&#160;;&#161; &#190;   0&#199;&#160; &#190;   > A0 3B A1 1F BE 01 00 00 30 C7 A0 1F BE 01 00 00 
{273} normal block at 0x000001BE1FA14870, 16 bytes long.
 Data: <`L&#161; &#190;           > 60 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BE1FA13DD0, 16 bytes long.
 Data: <8L&#161; &#190;           > 38 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BE1FA0CCD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001BE1FA14230, 16 bytes long.
 Data: < L&#161; &#190;           > 10 4C A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BE1FA0CDF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001BE1FA13A60, 16 bytes long.
 Data: <XK&#161; &#190;           > 58 4B A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BE1FA140F0, 16 bytes long.
 Data: <0K&#161; &#190;           > 30 4B A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BE1FA13B50, 16 bytes long.
 Data: < K&#161; &#190;           > 08 4B A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BE1FA13F10, 16 bytes long.
 Data: <&#224;J&#161; &#190;           > E0 4A A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BE1FA13E70, 16 bytes long.
 Data: <&#184;J&#161; &#190;           > B8 4A A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BE1FA146E0, 16 bytes long.
 Data: < J&#161; &#190;           > 90 4A A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BE1FA13B00, 16 bytes long.
 Data: <&#208;&#227;&#160; &#190;           > D0 E3 A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BE1FA0E3D0, 40 bytes long.
 Data: < ;&#161; &#190;   &#160;SN!&#190;   > 00 3B A1 1F BE 01 00 00 A0 53 4E 21 BE 01 00 00 
{259} normal block at 0x000001BE1FA14820, 16 bytes long.
 Data: <pJ&#161; &#190;           > 70 4A A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BE1FA13EC0, 16 bytes long.
 Data: <HJ&#161; &#190;           > 48 4A A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BE1FA0CAF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001BE1FA14410, 16 bytes long.
 Data: < J&#161; &#190;           > 20 4A A1 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BE1FA14A20, 992 bytes long.
 Data: < D&#161; &#190;   &#240;&#202;&#160; &#190;   > 10 44 A1 1F BE 01 00 00 F0 CA A0 1F BE 01 00 00 
{91} normal block at 0x000001BE1FA0C9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001BE1FA07B50, 16 bytes long.
 Data: <&#208;&#234;&#160; &#190;           > D0 EA A0 1F BE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001BE1FA0EAD0, 40 bytes long.
 Data: <P{&#160; &#190;   &#208;&#201;&#160; &#190;   > 50 7B A0 1F BE 01 00 00 D0 C9 A0 1F BE 01 00 00 
{68} normal block at 0x000001BE1FA07A10, 16 bytes long.
 Data: < &#234;&#222;&#213;&#246;           > 80 EA DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BE1FA080F0, 16 bytes long.
 Data: <@&#233;&#222;&#213;&#246;           > 40 E9 DE D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BE1FA08280, 16 bytes long.
 Data: <&#248;W&#219;&#213;&#246;           > F8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BE1FA08640, 16 bytes long.
 Data: <&#216;W&#219;&#213;&#246;           > D8 57 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BE1FA08230, 16 bytes long.
 Data: <P &#219;&#213;&#246;           > 50 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BE1FA07AB0, 16 bytes long.
 Data: <0 &#219;&#213;&#246;           > 30 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BE1FA081E0, 16 bytes long.
 Data: <&#224; &#219;&#213;&#246;           > E0 02 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BE1FA08190, 16 bytes long.
 Data: <  &#219;&#213;&#246;           > 10 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BE1FA07D80, 16 bytes long.
 Data: <p &#219;&#213;&#246;           > 70 04 DB D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BE1FA07F10, 16 bytes long.
 Data: < &#192;&#217;&#213;&#246;           > 18 C0 D9 D5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra