Task 38609390

Name p38_A27_A22_r0_4-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND0368_1
Workunit 31562456
Created 14 Apr 2026, 23:23:38 UTC
Sent 14 Apr 2026, 23:23:49 UTC
Report deadline 19 Apr 2026, 23:23:49 UTC
Received 15 Apr 2026, 3:59:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 4 hours 33 min 49 sec
CPU time 4 hours 33 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 750.02 MB
Peak swap size 12.92 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:25:24 (3220): wrapper (7.9.26016): starting
01:25:24 (3220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
01:25:25 (3220): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:25:25 (3220): 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\25\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\25\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
05:55:59 (3220): C:/Windows/system32/cmd.exe exited; CPU time 16429.281250
05:55:59 (3220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 236377299 bytes.
Dumping objects ->
{3835679} normal block at 0x0000028F72BECA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x0000028F72BED140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x0000028F70EE4850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x0000028F70EE47E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000028F70EE4700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x0000028F72C36040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x0000028F70EDB110, 200 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) : {3835590} normal block at 0x0000028F70EDD650, 8 bytes long.
 Data: <  &#231;p&#143;   > 00 00 E7 70 8F 02 00 00 
{3834756} normal block at 0x0000028F70EDB330, 200 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 0x0000028F70EDD380, 8 bytes long.
 Data: < &#214;&#236;p&#143;   > 20 D6 EC 70 8F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028F70ED1550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028F70ED1B90, 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 0x0000028F70EE5960, 16 bytes long.
 Data: < e&#238;p&#143;           > 18 65 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028F70EE5730, 16 bytes long.
 Data: <&#240;d&#238;p&#143;           > F0 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028F70EE08C0, 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 0x0000028F70EE58C0, 16 bytes long.
 Data: <&#200;d&#238;p&#143;           > C8 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028F70EE5FA0, 16 bytes long.
 Data: <&#160;d&#238;p&#143;           > A0 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028F70EE59B0, 16 bytes long.
 Data: <xd&#238;p&#143;           > 78 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028F70EE56E0, 16 bytes long.
 Data: <Pd&#238;p&#143;           > 50 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028F70EE49A0, 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 0x0000028F70EE5690, 16 bytes long.
 Data: <8&#253;&#236;p&#143;           > 38 FD EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028F70EE0980, 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 0x0000028F70EE5640, 16 bytes long.
 Data: < &#253;&#236;p&#143;           > 10 FD EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028F70EE5AA0, 16 bytes long.
 Data: <&#232;&#252;&#236;p&#143;           > E8 FC EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028F70EE5AF0, 16 bytes long.
 Data: <&#192;&#252;&#236;p&#143;           > C0 FC EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028F70EE5870, 16 bytes long.
 Data: < &#252;&#236;p&#143;           > 98 FC EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028F70EE5410, 16 bytes long.
 Data: <p&#252;&#236;p&#143;           > 70 FC EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028F70EE55F0, 16 bytes long.
 Data: <H&#252;&#236;p&#143;           > 48 FC EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028F70EE0C20, 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 0x0000028F70EE55A0, 16 bytes long.
 Data: < &#252;&#236;p&#143;           > 20 FC EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028F70ECFC20, 320 bytes long.
 Data: <&#160;U&#238;p&#143;     &#238;p&#143;   > A0 55 EE 70 8F 02 00 00 20 0C EE 70 8F 02 00 00 
{274} normal block at 0x0000028F70EE5B40, 16 bytes long.
 Data: <0d&#238;p&#143;           > 30 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028F70EE5500, 16 bytes long.
 Data: < d&#238;p&#143;           > 08 64 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028F70EE1520, 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 0x0000028F70EE6180, 16 bytes long.
 Data: <&#224;c&#238;p&#143;           > E0 63 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028F70EE14C0, 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 0x0000028F70EE52D0, 16 bytes long.
 Data: <(c&#238;p&#143;           > 28 63 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028F70EE5B90, 16 bytes long.
 Data: < c&#238;p&#143;           > 00 63 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028F70EE5C80, 16 bytes long.
 Data: <&#216;b&#238;p&#143;           > D8 62 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028F70EE5780, 16 bytes long.
 Data: <&#176;b&#238;p&#143;           > B0 62 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028F70EE5460, 16 bytes long.
 Data: < b&#238;p&#143;           > 88 62 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028F70EE53C0, 16 bytes long.
 Data: <`b&#238;p&#143;           > 60 62 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028F70EE60E0, 16 bytes long.
 Data: <&#240;J&#238;p&#143;           > F0 4A EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028F70EE4AF0, 40 bytes long.
 Data: <&#224;`&#238;p&#143;   @`&#195;r&#143;   > E0 60 EE 70 8F 02 00 00 40 60 C3 72 8F 02 00 00 
{260} normal block at 0x0000028F70EE5C30, 16 bytes long.
 Data: <@b&#238;p&#143;           > 40 62 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028F70EE5370, 16 bytes long.
 Data: < b&#238;p&#143;           > 18 62 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028F70EE1160, 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 0x0000028F70EE5820, 16 bytes long.
 Data: <&#240;a&#238;p&#143;           > F0 61 EE 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028F70EE61F0, 992 bytes long.
 Data: < X&#238;p&#143;   ` &#238;p&#143;   > 20 58 EE 70 8F 02 00 00 60 11 EE 70 8F 02 00 00 
{92} normal block at 0x0000028F70EE0BC0, 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 0x0000028F70EDDA60, 16 bytes long.
 Data: <&#160;&#227;&#236;p&#143;           > A0 E3 EC 70 8F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028F70ECE3A0, 40 bytes long.
 Data: <`&#218;&#237;p&#143;   &#192; &#238;p&#143;   > 60 DA ED 70 8F 02 00 00 C0 0B EE 70 8F 02 00 00 
{69} normal block at 0x0000028F70EDD740, 16 bytes long.
 Data: < &#234;&#174;&#252;&#246;           > 80 EA AE FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028F70EDD600, 16 bytes long.
 Data: <@&#233;&#174;&#252;&#246;           > 40 E9 AE FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028F70EDD6F0, 16 bytes long.
 Data: <&#248;W&#171;&#252;&#246;           > F8 57 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028F70EDCFC0, 16 bytes long.
 Data: <&#216;W&#171;&#252;&#246;           > D8 57 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028F70EDD3D0, 16 bytes long.
 Data: <P &#171;&#252;&#246;           > 50 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028F70EDDC90, 16 bytes long.
 Data: <0 &#171;&#252;&#246;           > 30 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028F70EDD1A0, 16 bytes long.
 Data: <&#224; &#171;&#252;&#246;           > E0 02 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028F70EDDD80, 16 bytes long.
 Data: <  &#171;&#252;&#246;           > 10 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028F70EDDE20, 16 bytes long.
 Data: <p &#171;&#252;&#246;           > 70 04 AB FC F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028F70EDD6A0, 16 bytes long.
 Data: < &#192;&#169;&#252;&#246;           > 18 C0 A9 FC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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