Task 38618254

Name p38_2_A13_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND4034_0
Workunit 31569775
Created 18 Apr 2026, 11:15:15 UTC
Sent 18 Apr 2026, 11:15:25 UTC
Report deadline 23 Apr 2026, 11:15:25 UTC
Received 19 Apr 2026, 7:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 9 hours 26 min 1 sec
CPU time 8 hours 27 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.16 GB
Peak swap size 9.87 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
17:47:05 (53584): wrapper (7.9.26016): starting
17:47:05 (53584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
17:47:06 (53584): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:47:06 (53584): 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
03:17:48 (53584): C:/Windows/system32/cmd.exe exited; CPU time 30424.656250
03:17:48 (53584): 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: 940253593 bytes.
Dumping objects ->
{3835498} normal block at 0x00000200666B4DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x00000200666B4CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x00000200666B4C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x00000200666B4BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x00000200666B4B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x000002006841B780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835410} normal block at 0x00000200666ADE20, 8 bytes long.
 Data: <  ff    > 00 00 66 66 00 02 00 00 
{3833957} normal block at 0x00000200666ADDD0, 8 bytes long.
 Data: <&#160;&#213;if    > A0 D5 69 66 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000200666A0850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000200666A19F0, 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 0x00000200666B57B0, 16 bytes long.
 Data: <&#232;ekf            > E8 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000200666B60C0, 16 bytes long.
 Data: <&#192;ekf            > C0 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000200666B1130, 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 0x00000200666B5BC0, 16 bytes long.
 Data: < ekf            > 98 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000200666B5760, 16 bytes long.
 Data: <pekf            > 70 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000200666B5F80, 16 bytes long.
 Data: <Hekf            > 48 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000200666B6200, 16 bytes long.
 Data: < ekf            > 20 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000200666B4920, 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 0x00000200666B56C0, 16 bytes long.
 Data: <X&#179;if            > 58 B3 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000200666B0830, 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 0x00000200666B5F30, 16 bytes long.
 Data: <0&#179;if            > 30 B3 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200666B5FD0, 16 bytes long.
 Data: < &#179;if            > 08 B3 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000200666B5670, 16 bytes long.
 Data: <&#224;&#178;if            > E0 B2 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000200666B5530, 16 bytes long.
 Data: <&#184;&#178;if            > B8 B2 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000200666B5B70, 16 bytes long.
 Data: < &#178;if            > 90 B2 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200666B55D0, 16 bytes long.
 Data: <h&#178;if            > 68 B2 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000200666B0C50, 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 0x00000200666B53F0, 16 bytes long.
 Data: <@&#178;if            > 40 B2 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002006669B240, 320 bytes long.
 Data: <&#240;Skf    P kf    > F0 53 6B 66 00 02 00 00 50 0C 6B 66 00 02 00 00 
{274} normal block at 0x00000200666B5620, 16 bytes long.
 Data: < ekf            > 00 65 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200666B5EE0, 16 bytes long.
 Data: <&#216;dkf            > D8 64 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000200666B0DD0, 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 0x00000200666B5C10, 16 bytes long.
 Data: <&#176;dkf            > B0 64 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000200666B1190, 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 0x00000200666B53A0, 16 bytes long.
 Data: <&#248;ckf            > F8 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000200666B5D50, 16 bytes long.
 Data: <&#208;ckf            > D0 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200666B5580, 16 bytes long.
 Data: <&#168;ckf            > A8 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000200666B5B20, 16 bytes long.
 Data: < ckf            > 80 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000200666B5AD0, 16 bytes long.
 Data: <Xckf            > 58 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000200666B5440, 16 bytes long.
 Data: <0ckf            > 30 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200666B61B0, 16 bytes long.
 Data: <&#240;Fkf            > F0 46 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200666B46F0, 40 bytes long.
 Data: <&#176;akf     &#183;Ah    > B0 61 6B 66 00 02 00 00 80 B7 41 68 00 02 00 00 
{260} normal block at 0x00000200666B5350, 16 bytes long.
 Data: < ckf            > 10 63 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000200666B5710, 16 bytes long.
 Data: <&#232;bkf            > E8 62 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000200666B0B90, 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 0x00000200666B5DF0, 16 bytes long.
 Data: <&#192;bkf            > C0 62 6B 66 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000200666B62C0, 992 bytes long.
 Data: <&#240;]kf      kf    > F0 5D 6B 66 00 02 00 00 90 0B 6B 66 00 02 00 00 
{92} normal block at 0x00000200666B0FB0, 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 0x00000200666AD3D0, 16 bytes long.
 Data: <&#192;&#225;if            > C0 E1 69 66 00 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002006669E1C0, 40 bytes long.
 Data: <&#208;&#211;jf    &#176; kf    > D0 D3 6A 66 00 02 00 00 B0 0F 6B 66 00 02 00 00 
{69} normal block at 0x00000200666AD790, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000200666ADA60, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000200666AD060, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000200666AD560, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000200666AD510, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000200666AD920, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000200666ADBA0, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000200666AD290, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000200666AD470, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000200666ACF20, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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