Task 38617620

Name p38_2_A04_A15_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9005_0
Workunit 31569250
Created 18 Apr 2026, 5:55:17 UTC
Sent 18 Apr 2026, 5:55:20 UTC
Report deadline 23 Apr 2026, 5:55:20 UTC
Received 18 Apr 2026, 12:03:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 43 min 36 sec
CPU time 4 hours 42 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.39 MB
Peak swap size 6.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:20:01 (44504): wrapper (7.9.26016): starting
02:20:01 (44504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
02:20:05 (44504): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:20:05 (44504): 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
07:02:49 (44504): C:/Windows/system32/cmd.exe exited; CPU time 16975.562500
07:02:49 (44504): 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: 327719921 bytes.
Dumping objects ->
{3835570} normal block at 0x0000028745D708B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x0000028745D707D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x0000028745D71020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x0000028745D70840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x0000028745D70D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x0000028745EC5D90, 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) : {3835482} normal block at 0x00000287441CC250, 8 bytes long.
 Data: <  |D&#135;   > 00 00 7C 44 87 02 00 00 
{3833973} normal block at 0x00000287441CC200, 8 bytes long.
 Data: < j&#245;E&#135;   > 10 6A F5 45 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000287441C2000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000287441C2DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x00000287441D7580, 16 bytes long.
 Data: <X+ D&#135;           > 58 2B 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000287441D7D00, 16 bytes long.
 Data: <0+ D&#135;           > 30 2B 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000287441D15F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x00000287441D7490, 16 bytes long.
 Data: < + D&#135;           > 08 2B 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000287441D7350, 16 bytes long.
 Data: <&#224;* D&#135;           > E0 2A 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000287441D7CB0, 16 bytes long.
 Data: <&#184;* D&#135;           > B8 2A 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000287441D7170, 16 bytes long.
 Data: < * D&#135;           > 90 2A 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000287441D3540, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x00000287441D78F0, 16 bytes long.
 Data: <h  D&#135;           > 68 0A 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000287441D14D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x00000287441D7530, 16 bytes long.
 Data: <@  D&#135;           > 40 0A 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000287441D77B0, 16 bytes long.
 Data: <   D&#135;           > 18 0A 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000287441D7210, 16 bytes long.
 Data: <&#240;	 D&#135;           > F0 09 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000287441D7A80, 16 bytes long.
 Data: <&#200;	 D&#135;           > C8 09 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000287441D7AD0, 16 bytes long.
 Data: <&#160;	 D&#135;           > A0 09 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000287441D7080, 16 bytes long.
 Data: <x	 D&#135;           > 78 09 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000287441D0BD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x00000287441D7D50, 16 bytes long.
 Data: <P	 D&#135;           > 50 09 1C 44 87 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000287441C0950, 320 bytes long.
 Data: <P} D&#135;   &#208;  D&#135;   > 50 7D 1D 44 87 02 00 00 D0 0B 1D 44 87 02 00 00 
{282} normal block at 0x00000287441D7120, 16 bytes long.
 Data: <p* D&#135;           > 70 2A 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000287441D6FE0, 16 bytes long.
 Data: <H* D&#135;           > 48 2A 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000287441D13B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x00000287441D7030, 16 bytes long.
 Data: < * D&#135;           > 20 2A 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000287441D1890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x00000287441D6EF0, 16 bytes long.
 Data: <h) D&#135;           > 68 29 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000287441D6F90, 16 bytes long.
 Data: <@) D&#135;           > 40 29 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000287441D7710, 16 bytes long.
 Data: < ) D&#135;           > 18 29 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000287441D74E0, 16 bytes long.
 Data: <&#240;( D&#135;           > F0 28 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000287441D76C0, 16 bytes long.
 Data: <&#200;( D&#135;           > C8 28 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000287441D7440, 16 bytes long.
 Data: <&#160;( D&#135;           > A0 28 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000287441D7C10, 16 bytes long.
 Data: < 3 D&#135;           > 80 33 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000287441D3380, 40 bytes long.
 Data: < | D&#135;    ]&#236;E&#135;   > 10 7C 1D 44 87 02 00 00 90 5D EC 45 87 02 00 00 
{268} normal block at 0x00000287441D7BC0, 16 bytes long.
 Data: < ( D&#135;           > 80 28 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000287441D7A30, 16 bytes long.
 Data: <X( D&#135;           > 58 28 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000287441D1830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x00000287441D71C0, 16 bytes long.
 Data: <0( D&#135;           > 30 28 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000287441D2830, 992 bytes long.
 Data: <&#192;q D&#135;   0  D&#135;   > C0 71 1D 44 87 02 00 00 30 18 1D 44 87 02 00 00 
{100} normal block at 0x00000287441D1290, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x00000287441CC160, 16 bytes long.
 Data: <&#240;3 D&#135;           > F0 33 1D 44 87 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x00000287441D33F0, 40 bytes long.
 Data: <`&#193; D&#135;      D&#135;   > 60 C1 1C 44 87 02 00 00 90 12 1D 44 87 02 00 00 
{77} normal block at 0x00000287441CB530, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000287441CC340, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000287441CBDA0, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000287441CBF30, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000287441CC480, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000287441CC0C0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000287441CBD00, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000287441CC070, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000287441CB670, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000287441CBAD0, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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