Task 38619741

Name p38_2_A16_A08_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND8312_0
Workunit 31571060
Created 19 Apr 2026, 1:11:20 UTC
Sent 19 Apr 2026, 1:11:25 UTC
Report deadline 24 Apr 2026, 1:11:25 UTC
Received 20 Apr 2026, 8:47:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 4 hours 51 min 3 sec
CPU time 4 hours 46 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.54 MB
Peak swap size 6.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:13:02 (14688): wrapper (7.9.26016): starting
12:13:02 (14688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
12:13:08 (14688): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:08 (14688): 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 'D:\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 'D:\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
17:03:52 (14688): C:/Windows/system32/cmd.exe exited; CPU time 17175.968750
17:03:52 (14688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 324739301 bytes.
Dumping objects ->
{3835567} normal block at 0x000001A676DE0AE0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001A676DE1410, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001A676DE1020, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001A676DE0CA0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001A676DE0D10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001A676EDBB40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x000001A67520DCB0, 8 bytes long.
 Data: <   u&#166;   > 00 00 19 75 A6 01 00 00 
{3833969} normal block at 0x000001A67520DB20, 8 bytes long.
 Data: < C&#243;v&#166;   > 10 43 F3 76 A6 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001A675201440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001A675202420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001A675216570, 16 bytes long.
 Data: < o!u&#166;           > 98 6F 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A675215F30, 16 bytes long.
 Data: <po!u&#166;           > 70 6F 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A67520FBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001A675216200, 16 bytes long.
 Data: <Ho!u&#166;           > 48 6F 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A675215E40, 16 bytes long.
 Data: < o!u&#166;           > 20 6F 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A6752168E0, 16 bytes long.
 Data: <&#248;n!u&#166;           > F8 6E 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A6752161B0, 16 bytes long.
 Data: <&#208;n!u&#166;           > D0 6E 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A675211DB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001A675215F80, 16 bytes long.
 Data: < &#185; u&#166;           > 08 B9 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A6752105F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001A675216610, 16 bytes long.
 Data: <&#224;&#184; u&#166;           > E0 B8 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A675216C00, 16 bytes long.
 Data: <&#184;&#184; u&#166;           > B8 B8 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A675216520, 16 bytes long.
 Data: < &#184; u&#166;           > 90 B8 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A675215E90, 16 bytes long.
 Data: <h&#184; u&#166;           > 68 B8 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A675216390, 16 bytes long.
 Data: <@&#184; u&#166;           > 40 B8 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A675216160, 16 bytes long.
 Data: < &#184; u&#166;           > 18 B8 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A67520FB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001A675216890, 16 bytes long.
 Data: <&#240;&#183; u&#166;           > F0 B7 1F 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A6751FB7F0, 320 bytes long.
 Data: < h!u&#166;   p&#251; u&#166;   > 90 68 21 75 A6 01 00 00 70 FB 20 75 A6 01 00 00 
{280} normal block at 0x000001A675216BB0, 16 bytes long.
 Data: <&#176;n!u&#166;           > B0 6E 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A675216A70, 16 bytes long.
 Data: < n!u&#166;           > 88 6E 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A67520FAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001A675216840, 16 bytes long.
 Data: <`n!u&#166;           > 60 6E 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A6752100B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001A6752162F0, 16 bytes long.
 Data: <&#168;m!u&#166;           > A8 6D 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A6752167F0, 16 bytes long.
 Data: < m!u&#166;           > 80 6D 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A675216A20, 16 bytes long.
 Data: <Xm!u&#166;           > 58 6D 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A675216660, 16 bytes long.
 Data: <0m!u&#166;           > 30 6D 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A675216980, 16 bytes long.
 Data: < m!u&#166;           > 08 6D 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A6752164D0, 16 bytes long.
 Data: <&#224;l!u&#166;           > E0 6C 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A6752166B0, 16 bytes long.
 Data: <&#160; !u&#166;           > A0 1A 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A675211AA0, 40 bytes long.
 Data: <&#176;f!u&#166;   @&#187;&#237;v&#166;   > B0 66 21 75 A6 01 00 00 40 BB ED 76 A6 01 00 00 
{266} normal block at 0x000001A675216340, 16 bytes long.
 Data: <&#192;l!u&#166;           > C0 6C 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A675215DF0, 16 bytes long.
 Data: < l!u&#166;           > 98 6C 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A675210770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001A675216480, 16 bytes long.
 Data: <pl!u&#166;           > 70 6C 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A675216C70, 992 bytes long.
 Data: < d!u&#166;   p !u&#166;   > 80 64 21 75 A6 01 00 00 70 07 21 75 A6 01 00 00 
{98} normal block at 0x000001A67520F930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001A67520E020, 16 bytes long.
 Data: <0!!u&#166;           > 30 21 21 75 A6 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001A675212130, 40 bytes long.
 Data: < &#224; u&#166;   0&#249; u&#166;   > 20 E0 20 75 A6 01 00 00 30 F9 20 75 A6 01 00 00 
{75} normal block at 0x000001A67520D580, 16 bytes long.
 Data: < &#234;k&#137;&#247;           > 80 EA 6B 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001A67520DD00, 16 bytes long.
 Data: <@&#233;k&#137;&#247;           > 40 E9 6B 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A67520D760, 16 bytes long.
 Data: <&#248;Wh&#137;&#247;           > F8 57 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A67520DC60, 16 bytes long.
 Data: <&#216;Wh&#137;&#247;           > D8 57 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A67520DA30, 16 bytes long.
 Data: <P h&#137;&#247;           > 50 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A67520D710, 16 bytes long.
 Data: <0 h&#137;&#247;           > 30 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A67520DFD0, 16 bytes long.
 Data: <&#224; h&#137;&#247;           > E0 02 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A67520E430, 16 bytes long.
 Data: <  h&#137;&#247;           > 10 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A67520E250, 16 bytes long.
 Data: <p h&#137;&#247;           > 70 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A67520D7B0, 16 bytes long.
 Data: < &#192;f&#137;&#247;           > 18 C0 66 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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