Task 38606438

Name hif2a_A02_A35_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8033_0
Workunit 31560227
Created 14 Apr 2026, 8:04:01 UTC
Sent 14 Apr 2026, 8:04:10 UTC
Report deadline 19 Apr 2026, 8:04:10 UTC
Received 14 Apr 2026, 15:03:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618180
Run time 3 hours 19 min 29 sec
CPU time 3 hours 17 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,333.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.62 MB
Peak swap size 12.51 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:45:49 (7148): wrapper (7.9.26016): starting
06:45:49 (7148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
06:45:50 (7148): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:45:50 (7148): 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
10:03:17 (7148): C:/Windows/system32/cmd.exe exited; CPU time 11878.640625
10:03:17 (7148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 214989537 bytes.
Dumping objects ->
{3835241} normal block at 0x000001E15C06CB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x000001E15C06CDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001E15C06C420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x000001E15C06C8F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001E15C06C730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x000001E15E0018F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x000001E15DF10270, 102 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) : {3835152} normal block at 0x000001E15C03E2C0, 8 bytes long.
 Data: <  &#185;]&#225;   > 00 00 B9 5D E1 01 00 00 
{3834554} normal block at 0x000001E15DF105E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001E15C03EF40, 8 bytes long.
 Data: <&#240;&#217;&#251;[&#225;   > F0 D9 FB 5B E1 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001E15C044FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001E15BFC2360, 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 0x000001E15C044A60, 16 bytes long.
 Data: <&#248;; \&#225;           > F8 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E15C044010, 16 bytes long.
 Data: <&#208;; \&#225;           > D0 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E15C03DD60, 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 0x000001E15C044920, 16 bytes long.
 Data: <&#168;; \&#225;           > A8 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E15C044B00, 16 bytes long.
 Data: < ; \&#225;           > 80 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E15C044790, 16 bytes long.
 Data: <X; \&#225;           > 58 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E15C043ED0, 16 bytes long.
 Data: <0; \&#225;           > 30 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E15C0422C0, 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 0x000001E15C043F70, 16 bytes long.
 Data: <&#216;4 \&#225;           > D8 34 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E15C03DAC0, 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 0x000001E15C0440B0, 16 bytes long.
 Data: <&#176;4 \&#225;           > B0 34 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E15C044060, 16 bytes long.
 Data: < 4 \&#225;           > 88 34 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E15C043FC0, 16 bytes long.
 Data: <`4 \&#225;           > 60 34 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E15C044100, 16 bytes long.
 Data: <84 \&#225;           > 38 34 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E15C0448D0, 16 bytes long.
 Data: < 4 \&#225;           > 10 34 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E15C043D90, 16 bytes long.
 Data: <&#232;3 \&#225;           > E8 33 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E15C03D940, 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 0x000001E15C043E30, 16 bytes long.
 Data: <&#192;3 \&#225;           > C0 33 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E15C0433C0, 320 bytes long.
 Data: <0> \&#225;   @&#217; \&#225;   > 30 3E 04 5C E1 01 00 00 40 D9 03 5C E1 01 00 00 
{280} normal block at 0x000001E15C044BA0, 16 bytes long.
 Data: < ; \&#225;           > 10 3B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E15C044560, 16 bytes long.
 Data: <&#232;: \&#225;           > E8 3A 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E15C03DA00, 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 0x000001E15C0442E0, 16 bytes long.
 Data: <&#192;: \&#225;           > C0 3A 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E15C03D400, 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 0x000001E15C044380, 16 bytes long.
 Data: < : \&#225;           > 08 3A 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E15C044510, 16 bytes long.
 Data: <&#224;9 \&#225;           > E0 39 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E15C0441A0, 16 bytes long.
 Data: <&#184;9 \&#225;           > B8 39 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E15C03EB80, 16 bytes long.
 Data: < 9 \&#225;           > 90 39 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E15C03E540, 16 bytes long.
 Data: <h9 \&#225;           > 68 39 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E15C03E400, 16 bytes long.
 Data: <@9 \&#225;           > 40 39 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E15C03EA90, 16 bytes long.
 Data: <&#192;  \&#225;           > C0 1B 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E15C041BC0, 40 bytes long.
 Data: < &#234; \&#225;   &#240;  ^&#225;   > 90 EA 03 5C E1 01 00 00 F0 18 00 5E E1 01 00 00 
{266} normal block at 0x000001E15C03E8B0, 16 bytes long.
 Data: < 9 \&#225;           > 20 39 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E15C03E270, 16 bytes long.
 Data: <&#248;8 \&#225;           > F8 38 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E15C03D3A0, 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 0x000001E15C03EA40, 16 bytes long.
 Data: <&#208;8 \&#225;           > D0 38 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E15C0438D0, 992 bytes long.
 Data: <@&#234; \&#225;   &#160;&#211; \&#225;   > 40 EA 03 5C E1 01 00 00 A0 D3 03 5C E1 01 00 00 
{98} normal block at 0x000001E15C03D2E0, 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 0x000001E15C03E4A0, 16 bytes long.
 Data: <   \&#225;           > 80 1D 04 5C E1 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001E15C041D80, 40 bytes long.
 Data: <&#160;&#228; \&#225;   &#224;&#210; \&#225;   > A0 E4 03 5C E1 01 00 00 E0 D2 03 5C E1 01 00 00 
{75} normal block at 0x000001E15C03EDB0, 16 bytes long.
 Data: < &#234;&#250;&#239;&#246;           > 80 EA FA EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001E15C03E720, 16 bytes long.
 Data: <@&#233;&#250;&#239;&#246;           > 40 E9 FA EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001E15C03ECC0, 16 bytes long.
 Data: <&#248;W&#247;&#239;&#246;           > F8 57 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001E15C03E900, 16 bytes long.
 Data: <&#216;W&#247;&#239;&#246;           > D8 57 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E15C03ED10, 16 bytes long.
 Data: <P &#247;&#239;&#246;           > 50 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E15C03E180, 16 bytes long.
 Data: <0 &#247;&#239;&#246;           > 30 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E15C03F0D0, 16 bytes long.
 Data: <&#224; &#247;&#239;&#246;           > E0 02 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E15C03E630, 16 bytes long.
 Data: <  &#247;&#239;&#246;           > 10 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E15C03EEA0, 16 bytes long.
 Data: <p &#247;&#239;&#246;           > 70 04 F7 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E15C03E450, 16 bytes long.
 Data: < &#192;&#245;&#239;&#246;           > 18 C0 F5 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra