Task 38616651

Name p38_2_A04_A15_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND9005_0
Workunit 31568457
Created 17 Apr 2026, 21:55:29 UTC
Sent 17 Apr 2026, 21:55:44 UTC
Report deadline 22 Apr 2026, 21:55:44 UTC
Received 18 Apr 2026, 5:55:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 517637
Run time 7 hours 59 min 22 sec
CPU time 8 hours 3 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,031.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.65 MB
Peak swap size 9.74 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:57:56 (9616): wrapper (7.9.26016): starting
23:57:56 (9616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
23:57:57 (9616): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:57:57 (9616): 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
07:54:05 (9616): C:/Windows/system32/cmd.exe exited; CPU time 29000.000000
07:54:05 (9616): 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: 388292199 bytes.
Dumping objects ->
{3835361} normal block at 0x0000017A38213C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835350} normal block at 0x0000017A38213D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x0000017A364003C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835328} normal block at 0x0000017A36400430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835317} normal block at 0x0000017A36400900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835286} normal block at 0x0000017A381B8420, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000017A38208610, 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) : {3835272} normal block at 0x0000017A363FD980, 8 bytes long.
 Data: <  &#140;6z   > 00 00 8C 36 7A 01 00 00 
{3834604} normal block at 0x0000017A38208C40, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017A363FDA70, 8 bytes long.
 Data: <P&#216;>6z   > 50 D8 3E 36 7A 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017A363F0D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017A363F2510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000017A36405D90, 16 bytes long.
 Data: < i@6z           > 98 69 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017A36406420, 16 bytes long.
 Data: <pi@6z           > 70 69 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017A36401750, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000017A364058E0, 16 bytes long.
 Data: <Hi@6z           > 48 69 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017A36406600, 16 bytes long.
 Data: < i@6z           > 20 69 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017A36406380, 16 bytes long.
 Data: <&#248;h@6z           > F8 68 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017A364062E0, 16 bytes long.
 Data: <&#208;h@6z           > D0 68 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017A364004A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000017A364060B0, 16 bytes long.
 Data: <&#168;&#243;>6z           > A8 F3 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017A364018D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000017A36406560, 16 bytes long.
 Data: < &#243;>6z           > 80 F3 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017A364063D0, 16 bytes long.
 Data: <X&#243;>6z           > 58 F3 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017A36405AC0, 16 bytes long.
 Data: <0&#243;>6z           > 30 F3 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017A36405F70, 16 bytes long.
 Data: < &#243;>6z           > 08 F3 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017A364061A0, 16 bytes long.
 Data: <&#224;&#242;>6z           > E0 F2 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017A36406150, 16 bytes long.
 Data: <&#184;&#242;>6z           > B8 F2 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017A364016F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000017A36405890, 16 bytes long.
 Data: < &#242;>6z           > 90 F2 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017A363EF290, 320 bytes long.
 Data: < X@6z   &#240; @6z   > 90 58 40 36 7A 01 00 00 F0 16 40 36 7A 01 00 00 
{277} normal block at 0x0000017A36405A70, 16 bytes long.
 Data: <&#176;h@6z           > B0 68 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017A36405CA0, 16 bytes long.
 Data: < h@6z           > 88 68 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017A36401510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000017A36406470, 16 bytes long.
 Data: <`h@6z           > 60 68 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017A36400FD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000017A36405BB0, 16 bytes long.
 Data: <&#168;g@6z           > A8 67 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017A36405930, 16 bytes long.
 Data: < g@6z           > 80 67 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017A364064C0, 16 bytes long.
 Data: <Xg@6z           > 58 67 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017A36406060, 16 bytes long.
 Data: <0g@6z           > 30 67 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017A36406010, 16 bytes long.
 Data: < g@6z           > 08 67 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017A36406290, 16 bytes long.
 Data: <&#224;f@6z           > E0 66 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017A36406100, 16 bytes long.
 Data: <&#224;	@6z           > E0 09 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017A364009E0, 40 bytes long.
 Data: < a@6z    &#132; 8z   > 00 61 40 36 7A 01 00 00 20 84 1B 38 7A 01 00 00 
{263} normal block at 0x0000017A36405840, 16 bytes long.
 Data: <&#192;f@6z           > C0 66 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017A364057F0, 16 bytes long.
 Data: < f@6z           > 98 66 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017A364012D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000017A36405ED0, 16 bytes long.
 Data: <pf@6z           > 70 66 40 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017A36406670, 992 bytes long.
 Data: <&#208;^@6z   &#208; @6z   > D0 5E 40 36 7A 01 00 00 D0 12 40 36 7A 01 00 00 
{95} normal block at 0x0000017A36401870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000017A363FDC50, 16 bytes long.
 Data: <@&#230;>6z           > 40 E6 3E 36 7A 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017A363EE640, 40 bytes long.
 Data: <P&#220;?6z   p @6z   > 50 DC 3F 36 7A 01 00 00 70 18 40 36 7A 01 00 00 
{72} normal block at 0x0000017A363FD160, 16 bytes long.
 Data: < &#234;&#234; &#246;           > 80 EA EA 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017A363FD520, 16 bytes long.
 Data: <@&#233;&#234; &#246;           > 40 E9 EA 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017A363FD570, 16 bytes long.
 Data: <&#248;W&#231; &#246;           > F8 57 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017A363FDBB0, 16 bytes long.
 Data: <&#216;W&#231; &#246;           > D8 57 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017A363FDCF0, 16 bytes long.
 Data: <P &#231; &#246;           > 50 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017A363FD1B0, 16 bytes long.
 Data: <0 &#231; &#246;           > 30 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017A363FD2F0, 16 bytes long.
 Data: <&#224; &#231; &#246;           > E0 02 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017A363FD8E0, 16 bytes long.
 Data: <  &#231; &#246;           > 10 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017A363FD750, 16 bytes long.
 Data: <p &#231; &#246;           > 70 04 E7 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017A363FDB60, 16 bytes long.
 Data: < &#192;&#229; &#246;           > 18 C0 E5 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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