Task 38628300

Name p38_2_A23_A28_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND1221_0
Workunit 31577967
Created 24 Apr 2026, 17:32:34 UTC
Sent 24 Apr 2026, 17:32:52 UTC
Report deadline 29 Apr 2026, 17:32:52 UTC
Received 25 Apr 2026, 3:22:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 39 min 17 sec
CPU time 2 hours 33 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.34 MB
Peak swap size 6.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:43:15 (30124): wrapper (7.9.26016): starting
02:43:15 (30124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A28_0.pdb
QB_A23_A28_0.xml
QB_A23_A28.inpcrd
QB_A23_A28_input.yaml
QB_A23_A28.pdb
QB_A23_A28.prmtop
QB_A23_A28_sys.xml
run.bat
run.sh
02:43:16 (30124): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:43:16 (30124): 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\3\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\3\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
05:21:59 (30124): C:/Windows/system32/cmd.exe exited; CPU time 9207.375000
05:21:59 (30124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 155415565 bytes.
Dumping objects ->
{3835225} normal block at 0x00000188F1D6DD00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x00000188F1D6DC20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x00000188F1D6E470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x00000188F1D6E940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x00000188F01B1ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x00000188F1DB8780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x00000188F020ED70, 141 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) : {3835136} normal block at 0x00000188F01AF3A0, 8 bytes long.
 Data: <  Q&#240;    > 00 00 51 F0 88 01 00 00 
{3834539} normal block at 0x00000188F020E550, 141 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 0x00000188F01AEE00, 8 bytes long.
 Data: < i &#240;    > 00 69 1B F0 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000188F01A2C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000188F01A3A40, 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 0x00000188F01B76D0, 16 bytes long.
 Data: < &#130; &#240;            > 88 82 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000188F01B6FA0, 16 bytes long.
 Data: <`&#130; &#240;            > 60 82 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000188F01B2820, 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 0x00000188F01B7A40, 16 bytes long.
 Data: <8&#130; &#240;            > 38 82 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000188F01B79A0, 16 bytes long.
 Data: < &#130; &#240;            > 10 82 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000188F01B7EF0, 16 bytes long.
 Data: <&#232;  &#240;            > E8 81 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188F01B7EA0, 16 bytes long.
 Data: <&#192;  &#240;            > C0 81 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000188F01B1CA0, 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 0x00000188F01B74F0, 16 bytes long.
 Data: <X&#199; &#240;            > 58 C7 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000188F01B27C0, 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 0x00000188F01B7810, 16 bytes long.
 Data: <0&#199; &#240;            > 30 C7 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000188F01B7590, 16 bytes long.
 Data: < &#199; &#240;            > 08 C7 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188F01B72C0, 16 bytes long.
 Data: <&#224;&#198; &#240;            > E0 C6 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188F01B7450, 16 bytes long.
 Data: <&#184;&#198; &#240;            > B8 C6 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188F01B7770, 16 bytes long.
 Data: < &#198; &#240;            > 90 C6 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000188F01B7B30, 16 bytes long.
 Data: <h&#198; &#240;            > 68 C6 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000188F01B24C0, 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 0x00000188F01B7540, 16 bytes long.
 Data: <@&#198; &#240;            > 40 C6 19 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000188F019C640, 320 bytes long.
 Data: <@u &#240;    &#192;$ &#240;    > 40 75 1B F0 88 01 00 00 C0 24 1B F0 88 01 00 00 
{274} normal block at 0x00000188F01B7400, 16 bytes long.
 Data: <&#160;  &#240;            > A0 81 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000188F01B7680, 16 bytes long.
 Data: <x  &#240;            > 78 81 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000188F01B28E0, 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 0x00000188F01B7130, 16 bytes long.
 Data: <P  &#240;            > 50 81 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000188F01B3180, 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 0x00000188F01B7220, 16 bytes long.
 Data: <   &#240;            > 98 80 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000188F01B74A0, 16 bytes long.
 Data: <p  &#240;            > 70 80 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188F01B70E0, 16 bytes long.
 Data: <H  &#240;            > 48 80 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000188F01B7CC0, 16 bytes long.
 Data: <   &#240;            > 20 80 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188F01B79F0, 16 bytes long.
 Data: <&#248;  &#240;            > F8 7F 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000188F01B7270, 16 bytes long.
 Data: <&#208;  &#240;            > D0 7F 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000188F01B78B0, 16 bytes long.
 Data: <&#176;  &#240;            > B0 1F 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000188F01B1FB0, 40 bytes long.
 Data: <&#176;x &#240;     &#135;&#219;&#241;    > B0 78 1B F0 88 01 00 00 80 87 DB F1 88 01 00 00 
{260} normal block at 0x00000188F01B7860, 16 bytes long.
 Data: <&#176;  &#240;            > B0 7F 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000188F01B7310, 16 bytes long.
 Data: <   &#240;            > 88 7F 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000188F01B2B20, 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 0x00000188F01B7950, 16 bytes long.
 Data: <`  &#240;            > 60 7F 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000188F01B7F60, 992 bytes long.
 Data: <Py &#240;     + &#240;    > 50 79 1B F0 88 01 00 00 20 2B 1B F0 88 01 00 00 
{92} normal block at 0x00000188F01B2460, 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 0x00000188F01AEDB0, 16 bytes long.
 Data: <   &#240;            > 00 1A 1B F0 88 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000188F01B1A00, 40 bytes long.
 Data: <&#176;&#237; &#240;    `$ &#240;    > B0 ED 1A F0 88 01 00 00 60 24 1B F0 88 01 00 00 
{69} normal block at 0x00000188F01AED10, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000188F01AFAD0, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 90 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000188F01AF260, 16 bytes long.
 Data: <&#248;W &#224;&#246;           > F8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000188F01AFA80, 16 bytes long.
 Data: <&#216;W &#224;&#246;           > D8 57 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000188F01AF710, 16 bytes long.
 Data: <P  &#224;&#246;           > 50 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000188F01AF850, 16 bytes long.
 Data: <0  &#224;&#246;           > 30 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000188F01AEEF0, 16 bytes long.
 Data: <&#224;  &#224;&#246;           > E0 02 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000188F01AF9E0, 16 bytes long.
 Data: <   &#224;&#246;           > 10 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000188F01AEC20, 16 bytes long.
 Data: <p  &#224;&#246;           > 70 04 8D E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000188F01AFA30, 16 bytes long.
 Data: < &#192;&#139;&#224;&#246;           > 18 C0 8B E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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