Task 38597487

Name p38_A27_A26_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND0816_0
Workunit 31553379
Created 8 Apr 2026, 7:51:42 UTC
Sent 8 Apr 2026, 8:16:04 UTC
Report deadline 13 Apr 2026, 8:16:04 UTC
Received 8 Apr 2026, 22:13:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 44 min 12 sec
CPU time 3 hours 20 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.44 MB
Peak swap size 13.07 GB
Peak disk usage 3.84 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:28:02 (39056): wrapper (7.9.26016): starting
14:28:02 (39056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
14:28:03 (39056): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:28:03 (39056): 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\32\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\32\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
18:11:22 (39056): C:/Windows/system32/cmd.exe exited; CPU time 12013.750000
18:11:22 (39056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 301083043 bytes.
Dumping objects ->
{3835270} normal block at 0x0000025D24CBC260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000025D22E74B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000025D22E749B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000025D22E74940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000025D22E747F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000025D24D062A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000025D22ED9DE0, 140 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) : {3835181} normal block at 0x0000025D22E6D610, 8 bytes long.
 Data: <  D#]   > 00 00 44 23 5D 02 00 00 
{3834563} normal block at 0x0000025D22EDA120, 140 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 0x0000025D22E6DAC0, 8 bytes long.
 Data: < G&#214;$]   > 80 47 D6 24 5D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000025D22E60B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025D22E61F80, 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 0x0000025D22E75E70, 16 bytes long.
 Data: <(e&#231;"]           > 28 65 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025D22E757E0, 16 bytes long.
 Data: < e&#231;"]           > 00 65 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025D22E71190, 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 0x0000025D22E758D0, 16 bytes long.
 Data: <&#216;d&#231;"]           > D8 64 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025D22E75650, 16 bytes long.
 Data: <&#176;d&#231;"]           > B0 64 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025D22E75420, 16 bytes long.
 Data: < d&#231;"]           > 88 64 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025D22E75F10, 16 bytes long.
 Data: <`d&#231;"]           > 60 64 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025D22E74A20, 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 0x0000025D22E75D80, 16 bytes long.
 Data: <h &#230;"]           > 68 16 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025D22E710D0, 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 0x0000025D22E75880, 16 bytes long.
 Data: <@ &#230;"]           > 40 16 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025D22E75B50, 16 bytes long.
 Data: <  &#230;"]           > 18 16 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025D22E75330, 16 bytes long.
 Data: <&#240; &#230;"]           > F0 15 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025D22E759C0, 16 bytes long.
 Data: <&#200; &#230;"]           > C8 15 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025D22E75740, 16 bytes long.
 Data: <&#160; &#230;"]           > A0 15 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025D22E75600, 16 bytes long.
 Data: <x &#230;"]           > 78 15 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025D22E71310, 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 0x0000025D22E75EC0, 16 bytes long.
 Data: <P &#230;"]           > 50 15 E6 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025D22E61550, 320 bytes long.
 Data: <&#192;^&#231;"]     &#231;"]   > C0 5E E7 22 5D 02 00 00 10 13 E7 22 5D 02 00 00 
{274} normal block at 0x0000025D22E75DD0, 16 bytes long.
 Data: <@d&#231;"]           > 40 64 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025D22E75970, 16 bytes long.
 Data: < d&#231;"]           > 18 64 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025D22E70890, 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 0x0000025D22E75560, 16 bytes long.
 Data: <&#240;c&#231;"]           > F0 63 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025D22E713D0, 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 0x0000025D22E75BF0, 16 bytes long.
 Data: <8c&#231;"]           > 38 63 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025D22E75510, 16 bytes long.
 Data: < c&#231;"]           > 10 63 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025D22E756F0, 16 bytes long.
 Data: <&#232;b&#231;"]           > E8 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025D22E75790, 16 bytes long.
 Data: <&#192;b&#231;"]           > C0 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025D22E75CE0, 16 bytes long.
 Data: < b&#231;"]           > 98 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025D22E75E20, 16 bytes long.
 Data: <pb&#231;"]           > 70 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025D22E75C90, 16 bytes long.
 Data: <0F&#231;"]           > 30 46 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025D22E74630, 40 bytes long.
 Data: < \&#231;"]   &#160;b&#208;$]   > 90 5C E7 22 5D 02 00 00 A0 62 D0 24 5D 02 00 00 
{260} normal block at 0x0000025D22E755B0, 16 bytes long.
 Data: <Pb&#231;"]           > 50 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025D22E75D30, 16 bytes long.
 Data: <(b&#231;"]           > 28 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025D22E707D0, 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 0x0000025D22E753D0, 16 bytes long.
 Data: < b&#231;"]           > 00 62 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025D22E76200, 992 bytes long.
 Data: <&#208;S&#231;"]   &#208; &#231;"]   > D0 53 E7 22 5D 02 00 00 D0 07 E7 22 5D 02 00 00 
{92} normal block at 0x0000025D22E714F0, 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 0x0000025D22E6DBB0, 16 bytes long.
 Data: <@ &#231;"]           > 40 06 E7 22 5D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000025D22E70640, 40 bytes long.
 Data: <&#176;&#219;&#230;"]   &#240; &#231;"]   > B0 DB E6 22 5D 02 00 00 F0 14 E7 22 5D 02 00 00 
{69} normal block at 0x0000025D22E6D200, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025D22E6DA20, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025D22E6D0C0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025D22E6DD40, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025D22E6D020, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025D22E6D930, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025D22E6D7A0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025D22E6CEE0, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025D22E6D9D0, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025D22E6D840, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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