Task 38607693

Name hif2a_A18_A22_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND3474_0
Workunit 31561144
Created 14 Apr 2026, 12:49:02 UTC
Sent 14 Apr 2026, 12:49:10 UTC
Report deadline 19 Apr 2026, 12:49:10 UTC
Received 14 Apr 2026, 21:10:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643666
Run time 2 hours 9 min 42 sec
CPU time 2 hours 9 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,248.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.84 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:02:13 (12380): wrapper (7.9.26016): starting
21:02:13 (12380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
21:02:14 (12380): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:02:14 (12380): 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\12\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\12\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
23:09:45 (12380): C:/Windows/system32/cmd.exe exited; CPU time 7782.187500
23:09:45 (12380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 116249329 bytes.
Dumping objects ->
{3835573} normal block at 0x000001FD5FA84870, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835562} normal block at 0x000001FD61830DF0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835551} normal block at 0x000001FD61831270, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835540} normal block at 0x000001FD61830AF0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835529} normal block at 0x000001FD61831210, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835498} normal block at 0x000001FD5FA84C60, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835487} normal block at 0x000001FD5FA7A7E0, 200 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) : {3835484} normal block at 0x000001FD5FA7FF60, 8 bytes long.
 Data: <   `&#253;   > 00 00 0A 60 FD 01 00 00 
{3834707} normal block at 0x000001FD5FA7AA00, 200 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 0x000001FD5FA802D0, 8 bytes long.
 Data: <&#176;&#206;&#166;_&#253;   > B0 CE A6 5F FD 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FD5FA71F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FD5FA71460, 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 0x000001FD5FA85CA0, 16 bytes long.
 Data: <hg&#168;_&#253;           > 68 67 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FD5FA85A20, 16 bytes long.
 Data: <@g&#168;_&#253;           > 40 67 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FD5FA80C50, 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 0x000001FD5FA85AC0, 16 bytes long.
 Data: < g&#168;_&#253;           > 18 67 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FD5FA85F70, 16 bytes long.
 Data: <&#240;f&#168;_&#253;           > F0 66 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FD5FA85480, 16 bytes long.
 Data: <&#200;f&#168;_&#253;           > C8 66 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FD5FA86100, 16 bytes long.
 Data: <&#160;f&#168;_&#253;           > A0 66 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FD5FA848E0, 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 0x000001FD5FA85D40, 16 bytes long.
 Data: <  &#167;_&#253;           > 98 16 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FD5FA80890, 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 0x000001FD5FA86060, 16 bytes long.
 Data: <p &#167;_&#253;           > 70 16 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FD5FA859D0, 16 bytes long.
 Data: <H &#167;_&#253;           > 48 16 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FD5FA85E80, 16 bytes long.
 Data: <  &#167;_&#253;           > 20 16 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FD5FA855C0, 16 bytes long.
 Data: <&#248; &#167;_&#253;           > F8 15 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FD5FA86290, 16 bytes long.
 Data: <&#208; &#167;_&#253;           > D0 15 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FD5FA85CF0, 16 bytes long.
 Data: <&#168; &#167;_&#253;           > A8 15 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FD5FA80A70, 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 0x000001FD5FA86150, 16 bytes long.
 Data: <  &#167;_&#253;           > 80 15 A7 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FD5FA71580, 320 bytes long.
 Data: <Pa&#168;_&#253;   p &#168;_&#253;   > 50 61 A8 5F FD 01 00 00 70 0A A8 5F FD 01 00 00 
{274} normal block at 0x000001FD5FA861F0, 16 bytes long.
 Data: < f&#168;_&#253;           > 80 66 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FD5FA86330, 16 bytes long.
 Data: <Xf&#168;_&#253;           > 58 66 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FD5FA80770, 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 0x000001FD5FA863D0, 16 bytes long.
 Data: <0f&#168;_&#253;           > 30 66 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FD5FA81370, 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 0x000001FD5FA86010, 16 bytes long.
 Data: <xe&#168;_&#253;           > 78 65 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FD5FA85980, 16 bytes long.
 Data: <Pe&#168;_&#253;           > 50 65 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FD5FA85570, 16 bytes long.
 Data: <(e&#168;_&#253;           > 28 65 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FD5FA857A0, 16 bytes long.
 Data: < e&#168;_&#253;           > 00 65 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FD5FA862E0, 16 bytes long.
 Data: <&#216;d&#168;_&#253;           > D8 64 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FD5FA85840, 16 bytes long.
 Data: <&#176;d&#168;_&#253;           > B0 64 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FD5FA86240, 16 bytes long.
 Data: <&#208;L&#168;_&#253;           > D0 4C A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FD5FA84CD0, 40 bytes long.
 Data: <@b&#168;_&#253;   `L&#168;_&#253;   > 40 62 A8 5F FD 01 00 00 60 4C A8 5F FD 01 00 00 
{260} normal block at 0x000001FD5FA85930, 16 bytes long.
 Data: < d&#168;_&#253;           > 90 64 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FD5FA854D0, 16 bytes long.
 Data: <hd&#168;_&#253;           > 68 64 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FD5FA80830, 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 0x000001FD5FA85E30, 16 bytes long.
 Data: <@d&#168;_&#253;           > 40 64 A8 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FD5FA86440, 992 bytes long.
 Data: <0^&#168;_&#253;   0 &#168;_&#253;   > 30 5E A8 5F FD 01 00 00 30 08 A8 5F FD 01 00 00 
{92} normal block at 0x000001FD5FA807D0, 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 0x000001FD5FA7F740, 16 bytes long.
 Data: < &#238;&#166;_&#253;           > 00 EE A6 5F FD 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FD5FA6EE00, 40 bytes long.
 Data: <@&#247;&#167;_&#253;   &#208; &#168;_&#253;   > 40 F7 A7 5F FD 01 00 00 D0 07 A8 5F FD 01 00 00 
{69} normal block at 0x000001FD5FA7FF10, 16 bytes long.
 Data: < &#234;&#230;&#149;&#247;           > 80 EA E6 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FD5FA7FBA0, 16 bytes long.
 Data: <@&#233;&#230;&#149;&#247;           > 40 E9 E6 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FD5FA7F6F0, 16 bytes long.
 Data: <&#248;W&#227;&#149;&#247;           > F8 57 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FD5FA7F970, 16 bytes long.
 Data: <&#216;W&#227;&#149;&#247;           > D8 57 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FD5FA80410, 16 bytes long.
 Data: <P &#227;&#149;&#247;           > 50 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FD5FA7F6A0, 16 bytes long.
 Data: <0 &#227;&#149;&#247;           > 30 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FD5FA7F600, 16 bytes long.
 Data: <&#224; &#227;&#149;&#247;           > E0 02 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FD5FA7F880, 16 bytes long.
 Data: <  &#227;&#149;&#247;           > 10 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FD5FA7FEC0, 16 bytes long.
 Data: <p &#227;&#149;&#247;           > 70 04 E3 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FD5FA7FE70, 16 bytes long.
 Data: < &#192;&#225;&#149;&#247;           > 18 C0 E1 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra