Task 38600447

Name MCL1_A28_A12_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND1538_0
Workunit 31555171
Created 9 Apr 2026, 3:39:52 UTC
Sent 9 Apr 2026, 3:40:05 UTC
Report deadline 14 Apr 2026, 3:40:05 UTC
Received 9 Apr 2026, 16:05:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642286
Run time 10 hours 8 min 43 sec
CPU time 9 hours 56 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,884.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.67 MB
Peak swap size 6.43 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:41:51 (16388): wrapper (7.9.26016): starting
22:41:51 (16388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
22:41:52 (16388): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:41:52 (16388): 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\17\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\17\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
08:51:11 (16388): C:/Windows/system32/cmd.exe exited; CPU time 35787.546875
08:51:11 (16388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 523338157 bytes.
Dumping objects ->
{3835653} normal block at 0x000001D2129BE820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835642} normal block at 0x000001D210D34B80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835631} normal block at 0x000001D210D34AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835620} normal block at 0x000001D210D34BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835609} normal block at 0x000001D210D34790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835578} normal block at 0x000001D212A0CC50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835565} normal block at 0x000001D210D2D070, 8 bytes long.
 Data: <  0 &#210;   > 00 00 30 11 D2 01 00 00 
{3833959} normal block at 0x000001D210D2CFD0, 8 bytes long.
 Data: <p&#214;&#209; &#210;   > 70 D6 D1 10 D2 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D210D21390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D210D222E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001D210D35420, 16 bytes long.
 Data: <&#232;c&#211; &#210;           > E8 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D210D35E20, 16 bytes long.
 Data: <&#192;c&#211; &#210;           > C0 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D210D310B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001D210D35DD0, 16 bytes long.
 Data: < c&#211; &#210;           > 98 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D210D35560, 16 bytes long.
 Data: <pc&#211; &#210;           > 70 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D210D35B00, 16 bytes long.
 Data: <Hc&#211; &#210;           > 48 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D210D355B0, 16 bytes long.
 Data: < c&#211; &#210;           > 20 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D210D34560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001D210D35240, 16 bytes long.
 Data: <&#184;&#241;&#209; &#210;           > B8 F1 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D210D306F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001D210D35C40, 16 bytes long.
 Data: < &#241;&#209; &#210;           > 90 F1 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D210D35380, 16 bytes long.
 Data: <h&#241;&#209; &#210;           > 68 F1 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D210D35CE0, 16 bytes long.
 Data: <@&#241;&#209; &#210;           > 40 F1 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D210D35BF0, 16 bytes long.
 Data: < &#241;&#209; &#210;           > 18 F1 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D210D35BA0, 16 bytes long.
 Data: <&#240;&#240;&#209; &#210;           > F0 F0 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D210D358D0, 16 bytes long.
 Data: <&#200;&#240;&#209; &#210;           > C8 F0 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D210D30690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001D210D36050, 16 bytes long.
 Data: <&#160;&#240;&#209; &#210;           > A0 F0 D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D210D1F0A0, 320 bytes long.
 Data: <P`&#211; &#210;     &#211; &#210;   > 50 60 D3 10 D2 01 00 00 90 06 D3 10 D2 01 00 00 
{275} normal block at 0x000001D210D354C0, 16 bytes long.
 Data: < c&#211; &#210;           > 00 63 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D210D356F0, 16 bytes long.
 Data: <&#216;b&#211; &#210;           > D8 62 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D210D30B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001D210D35FB0, 16 bytes long.
 Data: <&#176;b&#211; &#210;           > B0 62 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D210D311D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001D210D352E0, 16 bytes long.
 Data: <&#248;a&#211; &#210;           > F8 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D210D356A0, 16 bytes long.
 Data: <&#208;a&#211; &#210;           > D0 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D210D353D0, 16 bytes long.
 Data: <&#168;a&#211; &#210;           > A8 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D210D357E0, 16 bytes long.
 Data: < a&#211; &#210;           > 80 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D210D35290, 16 bytes long.
 Data: <Xa&#211; &#210;           > 58 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D210D351A0, 16 bytes long.
 Data: <0a&#211; &#210;           > 30 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D210D35790, 16 bytes long.
 Data: < H&#211; &#210;           > 00 48 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D210D34800, 40 bytes long.
 Data: < W&#211; &#210;   P&#204;&#160; &#210;   > 90 57 D3 10 D2 01 00 00 50 CC A0 12 D2 01 00 00 
{261} normal block at 0x000001D210D351F0, 16 bytes long.
 Data: < a&#211; &#210;           > 10 61 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D210D35F60, 16 bytes long.
 Data: <&#232;`&#211; &#210;           > E8 60 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D210D31350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001D210D35F10, 16 bytes long.
 Data: <&#192;`&#211; &#210;           > C0 60 D3 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D210D360C0, 992 bytes long.
 Data: < _&#211; &#210;   P &#211; &#210;   > 10 5F D3 10 D2 01 00 00 50 13 D3 10 D2 01 00 00 
{93} normal block at 0x000001D210D30930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001D210D2D2A0, 16 bytes long.
 Data: <&#192;&#237;&#209; &#210;           > C0 ED D1 10 D2 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D210D1EDC0, 40 bytes long.
 Data: <&#160;&#210;&#210; &#210;   0	&#211; &#210;   > A0 D2 D2 10 D2 01 00 00 30 09 D3 10 D2 01 00 00 
{70} normal block at 0x000001D210D2DA70, 16 bytes long.
 Data: < &#234;&#177; &#247;           > 80 EA B1 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D210D2CF80, 16 bytes long.
 Data: <@&#233;&#177; &#247;           > 40 E9 B1 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D210D2D340, 16 bytes long.
 Data: <&#248;W&#174; &#247;           > F8 57 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D210D2D610, 16 bytes long.
 Data: <&#216;W&#174; &#247;           > D8 57 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D210D2D930, 16 bytes long.
 Data: <P &#174; &#247;           > 50 04 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D210D2D9D0, 16 bytes long.
 Data: <0 &#174; &#247;           > 30 04 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D210D2D430, 16 bytes long.
 Data: <&#224; &#174; &#247;           > E0 02 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D210D2CF30, 16 bytes long.
 Data: <  &#174; &#247;           > 10 04 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D210D2D200, 16 bytes long.
 Data: <p &#174; &#247;           > 70 04 AE 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D210D2D020, 16 bytes long.
 Data: < &#192;&#172; &#247;           > 18 C0 AC 8D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra