Task 38611725

Name p38_A26_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND9661_1
Workunit 31564141
Created 15 Apr 2026, 22:44:41 UTC
Sent 15 Apr 2026, 22:44:52 UTC
Report deadline 20 Apr 2026, 22:44:52 UTC
Received 16 Apr 2026, 8:16:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 7 hours 50 min 15 sec
CPU time 7 hours 26 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.86 MB
Peak swap size 19.05 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:27:05 (15020): wrapper (7.9.26016): starting
02:27:05 (15020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
02:27:07 (15020): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:27:07 (15020): 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\1\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\1\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
10:16:26 (15020): C:/Windows/system32/cmd.exe exited; CPU time 26799.218750
10:16:26 (15020): 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: 320276669 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000493270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000493190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000492D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000492CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x00000000004930B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000000000260AD00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000000000256DA90, 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) : {3835137} normal block at 0x000000000048D210, 8 bytes long.
 Data: <  E     > 00 00 45 00 00 00 00 00 
{3834535} normal block at 0x000000000256D410, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000048C860, 8 bytes long.
 Data: <&#176;&#234;V     > B0 EA 56 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000485980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000486900, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000492680, 16 bytes long.
 Data: < +I             > 08 2B 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000492040, 16 bytes long.
 Data: <&#224;*I             > E0 2A 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000490660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000000004919B0, 16 bytes long.
 Data: <&#184;*I             > B8 2A 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000492630, 16 bytes long.
 Data: < *I             > 90 2A 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000492540, 16 bytes long.
 Data: <h*I             > 68 2A 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000004924F0, 16 bytes long.
 Data: <@*I             > 40 2A 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000492E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000492310, 16 bytes long.
 Data: < &#193;H             > 88 C1 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000490CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000000004922C0, 16 bytes long.
 Data: <`&#193;H             > 60 C1 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004921D0, 16 bytes long.
 Data: <8&#193;H             > 38 C1 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004925E0, 16 bytes long.
 Data: < &#193;H             > 10 C1 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004918C0, 16 bytes long.
 Data: <&#232;&#192;H             > E8 C0 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000491FA0, 16 bytes long.
 Data: <&#192;&#192;H             > C0 C0 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000491C30, 16 bytes long.
 Data: < &#192;H             > 98 C0 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000491380, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x0000000000492220, 16 bytes long.
 Data: <p&#192;H             > 70 C0 48 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000048C070, 320 bytes long.
 Data: < "I       I     > 20 22 49 00 00 00 00 00 80 13 49 00 00 00 00 00 
{267} normal block at 0x0000000000492720, 16 bytes long.
 Data: < *I             > 20 2A 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000491B90, 16 bytes long.
 Data: <&#248;)I             > F8 29 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000490C00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000000000492130, 16 bytes long.
 Data: <&#208;)I             > D0 29 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000490F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000491B40, 16 bytes long.
 Data: < )I             > 18 29 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000492590, 16 bytes long.
 Data: <&#240;(I             > F0 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000492270, 16 bytes long.
 Data: <&#200;(I             > C8 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000004924A0, 16 bytes long.
 Data: <&#160;(I             > A0 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000004923B0, 16 bytes long.
 Data: <x(I             > 78 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000492770, 16 bytes long.
 Data: <P(I             > 50 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000004926D0, 16 bytes long.
 Data: < &#206;G             > 90 CE 47 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000047CE90, 40 bytes long.
 Data: <&#208;&I      &#173;`     > D0 26 49 00 00 00 00 00 00 AD 60 02 00 00 00 00 
{253} normal block at 0x0000000000491AA0, 16 bytes long.
 Data: <0(I             > 30 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000491A50, 16 bytes long.
 Data: < (I             > 08 28 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000004908A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000000000492400, 16 bytes long.
 Data: <&#224;'I             > E0 27 49 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000004927E0, 992 bytes long.
 Data: < $I     &#160; I     > 00 24 49 00 00 00 00 00 A0 08 49 00 00 00 00 00 
{85} normal block at 0x0000000000490840, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000048C7C0, 16 bytes long.
 Data: <&#160;&#194;G             > A0 C2 47 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000047C2A0, 40 bytes long.
 Data: <&#192;&#199;H     @ I     > C0 C7 48 00 00 00 00 00 40 08 49 00 00 00 00 00 
{62} normal block at 0x000000000048CB80, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000048CF90, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000048CFE0, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000048CBD0, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000048C360, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000048CE50, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000048CAE0, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000048C950, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000048D170, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000048CB30, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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