Task 38602775

Name p38_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND5616_0
Workunit 31557128
Created 10 Apr 2026, 6:57:03 UTC
Sent 10 Apr 2026, 6:57:10 UTC
Report deadline 15 Apr 2026, 6:57:10 UTC
Received 10 Apr 2026, 17:58:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603318
Run time 4 hours 44 min 25 sec
CPU time 4 hours 44 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,735.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 721.70 MB
Peak swap size 12.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:21:02 (50548): wrapper (7.9.26016): starting
09:21:02 (50548): 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
09:21:03 (50548): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:21:03 (50548): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:56:51 (50548): C:/Windows/system32/cmd.exe exited; CPU time 17065.000000
13:56:51 (50548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 331506534 bytes.
Dumping objects ->
{3835228} normal block at 0x00000245AF314880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000245AF3149D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000245AF314730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x00000245AF3146C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000245AF314650, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x00000245B10B6540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000245B10CD520, 85 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) : {3835139} normal block at 0x00000245AF30A6E0, 8 bytes long.
 Data: <  +&#175;E   > 00 00 2B AF 45 02 00 00 
{3834537} normal block at 0x00000245B10CCBC0, 85 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 0x00000245AF30ABE0, 8 bytes long.
 Data: < &#215;/&#175;E   > 00 D7 2F AF 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000245AF301E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000245AF2FEF70, 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 0x00000245AF3160A0, 16 bytes long.
 Data: <&#216;d1&#175;E           > D8 64 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000245AF315BA0, 16 bytes long.
 Data: <&#176;d1&#175;E           > B0 64 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000245AF310960, 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 0x00000245AF316050, 16 bytes long.
 Data: < d1&#175;E           > 88 64 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245AF315F10, 16 bytes long.
 Data: <`d1&#175;E           > 60 64 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245AF315330, 16 bytes long.
 Data: <8d1&#175;E           > 38 64 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000245AF315E20, 16 bytes long.
 Data: < d1&#175;E           > 10 64 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245AF314810, 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 0x00000245AF3151F0, 16 bytes long.
 Data: <  0&#175;E           > 88 14 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000245AF3113E0, 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 0x00000245AF315830, 16 bytes long.
 Data: <` 0&#175;E           > 60 14 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245AF3156F0, 16 bytes long.
 Data: <8 0&#175;E           > 38 14 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000245AF315A10, 16 bytes long.
 Data: <  0&#175;E           > 10 14 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000245AF315560, 16 bytes long.
 Data: <&#232; 0&#175;E           > E8 13 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245AF315C40, 16 bytes long.
 Data: <&#192; 0&#175;E           > C0 13 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000245AF3157E0, 16 bytes long.
 Data: <  0&#175;E           > 98 13 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000245AF310EA0, 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 0x00000245AF316000, 16 bytes long.
 Data: <p 0&#175;E           > 70 13 30 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000245AF301370, 320 bytes long.
 Data: < `1&#175;E   &#160; 1&#175;E   > 00 60 31 AF 45 02 00 00 A0 0E 31 AF 45 02 00 00 
{274} normal block at 0x00000245AF3152E0, 16 bytes long.
 Data: <&#240;c1&#175;E           > F0 63 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000245AF315D80, 16 bytes long.
 Data: <&#200;c1&#175;E           > C8 63 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245AF3109C0, 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 0x00000245AF3156A0, 16 bytes long.
 Data: <&#160;c1&#175;E           > A0 63 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000245AF310900, 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 0x00000245AF315B00, 16 bytes long.
 Data: <&#232;b1&#175;E           > E8 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000245AF315AB0, 16 bytes long.
 Data: <&#192;b1&#175;E           > C0 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245AF315F60, 16 bytes long.
 Data: < b1&#175;E           > 98 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000245AF315FB0, 16 bytes long.
 Data: <pb1&#175;E           > 70 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000245AF316140, 16 bytes long.
 Data: <Hb1&#175;E           > 48 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245AF315380, 16 bytes long.
 Data: < b1&#175;E           > 20 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000245AF315880, 16 bytes long.
 Data: <&#160;G1&#175;E           > A0 47 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245AF3147A0, 40 bytes long.
 Data: < X1&#175;E   @e &#177;E   > 80 58 31 AF 45 02 00 00 40 65 0B B1 45 02 00 00 
{260} normal block at 0x00000245AF315D30, 16 bytes long.
 Data: < b1&#175;E           > 00 62 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000245AF3154C0, 16 bytes long.
 Data: <&#216;a1&#175;E           > D8 61 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000245AF311200, 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 0x00000245AF3160F0, 16 bytes long.
 Data: <&#176;a1&#175;E           > B0 61 31 AF 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000245AF3161B0, 992 bytes long.
 Data: <&#240;`1&#175;E     1&#175;E   > F0 60 31 AF 45 02 00 00 00 12 31 AF 45 02 00 00 
{92} normal block at 0x00000245AF311320, 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 0x00000245AF30A4B0, 16 bytes long.
 Data: <&#240;&#253;/&#175;E           > F0 FD 2F AF 45 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000245AF2FFDF0, 40 bytes long.
 Data: <&#176;&#164;0&#175;E     1&#175;E   > B0 A4 30 AF 45 02 00 00 20 13 31 AF 45 02 00 00 
{69} normal block at 0x00000245AF30A870, 16 bytes long.
 Data: < &#234;2!&#246;           > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000245AF30AB90, 16 bytes long.
 Data: <@&#233;2!&#246;           > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000245AF30A5A0, 16 bytes long.
 Data: <&#248;W/!&#246;           > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000245AF30AC80, 16 bytes long.
 Data: <&#216;W/!&#246;           > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000245AF30B040, 16 bytes long.
 Data: <P /!&#246;           > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000245AF30A3C0, 16 bytes long.
 Data: <0 /!&#246;           > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000245AF30A320, 16 bytes long.
 Data: <&#224; /!&#246;           > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245AF30A960, 16 bytes long.
 Data: <  /!&#246;           > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000245AF30B180, 16 bytes long.
 Data: <p /!&#246;           > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000245AF30A5F0, 16 bytes long.
 Data: < &#192;-!&#246;           > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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