Task 38600594

Name MCL1_A35_A41_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND6082_0
Workunit 31555283
Created 9 Apr 2026, 5:02:12 UTC
Sent 9 Apr 2026, 5:02:21 UTC
Report deadline 14 Apr 2026, 5:02:21 UTC
Received 9 Apr 2026, 16:01:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 45 min 2 sec
CPU time 4 hours 34 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.23 MB
Peak swap size 12.61 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:05:03 (596): wrapper (7.9.26016): starting
06:05:03 (596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
06:05:04 (596): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:05:04 (596): 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
10:49:25 (596): C:/Windows/system32/cmd.exe exited; CPU time 16443.078125
10:49:25 (596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 205322577 bytes.
Dumping objects ->
{3835568} normal block at 0x0000018CF3DF5170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x0000018CF3DF53A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x0000018CF3DF5090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x0000018CF3DF4DF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x0000018CF3DF4FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000018CF5B5A620, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000018CF3DDBBA0, 235 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) : {3835479} normal block at 0x0000018CF3DEEEF0, 8 bytes long.
 Data: <  )&#244;&#140;   > 00 00 29 F4 8C 01 00 00 
{3834703} normal block at 0x0000018CF3DF1580, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000018CF3DEEAE0, 8 bytes long.
 Data: <&#208;&#237;&#221;&#243;&#140;   > D0 ED DD F3 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018CF3DE2440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018CF3DE3A90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000018CF3DF6370, 16 bytes long.
 Data: <  &#223;&#243;&#140;           > 98 0B DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018CF3DF6320, 16 bytes long.
 Data: <p &#223;&#243;&#140;           > 70 0B DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018CF3DF1790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000018CF3DF62D0, 16 bytes long.
 Data: <H &#223;&#243;&#140;           > 48 0B DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018CF3DF6140, 16 bytes long.
 Data: <  &#223;&#243;&#140;           > 20 0B DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018CF3DF6BE0, 16 bytes long.
 Data: <&#248; &#223;&#243;&#140;           > F8 0A DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018CF3DF6B90, 16 bytes long.
 Data: <&#208; &#223;&#243;&#140;           > D0 0A DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018CF3DE0510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000018CF3DF6050, 16 bytes long.
 Data: <(	&#222;&#243;&#140;           > 28 09 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018CF3DF1C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000018CF3DF6000, 16 bytes long.
 Data: < 	&#222;&#243;&#140;           > 00 09 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018CF3DF68C0, 16 bytes long.
 Data: <&#216; &#222;&#243;&#140;           > D8 08 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018CF3DF66E0, 16 bytes long.
 Data: <&#176; &#222;&#243;&#140;           > B0 08 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018CF3DF6230, 16 bytes long.
 Data: <  &#222;&#243;&#140;           > 88 08 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018CF3DF6910, 16 bytes long.
 Data: <` &#222;&#243;&#140;           > 60 08 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018CF3DF64B0, 16 bytes long.
 Data: <8 &#222;&#243;&#140;           > 38 08 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018CF3DF2690, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000018CF3DF6410, 16 bytes long.
 Data: <  &#222;&#243;&#140;           > 10 08 DE F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018CF3DE0810, 320 bytes long.
 Data: < d&#223;&#243;&#140;    &&#223;&#243;&#140;   > 10 64 DF F3 8C 01 00 00 90 26 DF F3 8C 01 00 00 
{273} normal block at 0x0000018CF3DF5FB0, 16 bytes long.
 Data: <&#176; &#223;&#243;&#140;           > B0 0A DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018CF3DF5DD0, 16 bytes long.
 Data: <  &#223;&#243;&#140;           > 88 0A DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018CF3DF1CD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000018CF3DF6780, 16 bytes long.
 Data: <` &#223;&#243;&#140;           > 60 0A DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018CF3DF1BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000018CF3DF6280, 16 bytes long.
 Data: <&#168;	&#223;&#243;&#140;           > A8 09 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018CF3DF5F10, 16 bytes long.
 Data: < 	&#223;&#243;&#140;           > 80 09 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018CF3DF6190, 16 bytes long.
 Data: <X	&#223;&#243;&#140;           > 58 09 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018CF3DF61E0, 16 bytes long.
 Data: <0	&#223;&#243;&#140;           > 30 09 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018CF3DF5D80, 16 bytes long.
 Data: < 	&#223;&#243;&#140;           > 08 09 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018CF3DF6B40, 16 bytes long.
 Data: <&#224; &#223;&#243;&#140;           > E0 08 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018CF3DF6460, 16 bytes long.
 Data: <`&#208;&#221;&#243;&#140;           > 60 D0 DD F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018CF3DDD060, 40 bytes long.
 Data: <`d&#223;&#243;&#140;    &#166;&#181;&#245;&#140;   > 60 64 DF F3 8C 01 00 00 20 A6 B5 F5 8C 01 00 00 
{259} normal block at 0x0000018CF3DF6AF0, 16 bytes long.
 Data: <&#192; &#223;&#243;&#140;           > C0 08 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018CF3DF6730, 16 bytes long.
 Data: <  &#223;&#243;&#140;           > 98 08 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018CF3DF1A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000018CF3DF5D30, 16 bytes long.
 Data: <p &#223;&#243;&#140;           > 70 08 DF F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018CF3DF0870, 992 bytes long.
 Data: <0]&#223;&#243;&#140;   0 &#223;&#243;&#140;   > 30 5D DF F3 8C 01 00 00 30 1A DF F3 8C 01 00 00 
{91} normal block at 0x0000018CF3DF2390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000018CF3DEE450, 16 bytes long.
 Data: <p&#196;&#221;&#243;&#140;           > 70 C4 DD F3 8C 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018CF3DDC470, 40 bytes long.
 Data: <P&#228;&#222;&#243;&#140;    #&#223;&#243;&#140;   > 50 E4 DE F3 8C 01 00 00 90 23 DF F3 8C 01 00 00 
{68} normal block at 0x0000018CF3DEECC0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018CF3DEE810, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018CF3DEF080, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018CF3DEE7C0, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018CF3DEED60, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018CF3DEEC70, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018CF3DEE6D0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018CF3DEE1D0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018CF3DEE770, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018CF3DEEE00, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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