Task 38611099

Name hif2a_A11_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND0067_0
Workunit 31563885
Created 15 Apr 2026, 16:01:27 UTC
Sent 15 Apr 2026, 16:02:10 UTC
Report deadline 20 Apr 2026, 16:02:10 UTC
Received 16 Apr 2026, 10:57:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651090
Run time 3 hours 46 min 48 sec
CPU time 3 hours 46 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,343.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.49 MB
Peak swap size 24.55 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:22:40 (5680): wrapper (7.9.26016): starting
09:22:40 (5680): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
09:22:41 (5680): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:22:41 (5680): 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\2\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\2\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
12:50:13 (5680): C:/Windows/system32/cmd.exe exited; CPU time 13608.250000
12:50:13 (5680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 186469079 bytes.
Dumping objects ->
{3835235} normal block at 0x000001D1D5EB38A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x000001D1D5EB3600, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001D1D5EB3C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835202} normal block at 0x000001D1D5EB3590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x000001D1D3F54B60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835160} normal block at 0x000001D1D5E250C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835149} normal block at 0x000001D1D5E3ED00, 102 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) : {3835146} normal block at 0x000001D1D3F4D910, 8 bytes long.
 Data: <  <&#212;&#209;   > 00 00 3C D4 D1 01 00 00 
{3834549} normal block at 0x000001D1D5E3F490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001D1D3F4E220, 8 bytes long.
 Data: <`&#217;&#243;&#211;&#209;   > 60 D9 F3 D3 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D1D3F40C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D1D3F427D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D1D3F558A0, 16 bytes long.
 Data: <8k&#245;&#211;&#209;           > 38 6B F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D1D3F55FD0, 16 bytes long.
 Data: < k&#245;&#211;&#209;           > 10 6B F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D1D3F50460, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D1D3F55C60, 16 bytes long.
 Data: <&#232;j&#245;&#211;&#209;           > E8 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D1D3F55A30, 16 bytes long.
 Data: <&#192;j&#245;&#211;&#209;           > C0 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D1D3F55F80, 16 bytes long.
 Data: < j&#245;&#211;&#209;           > 98 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D1D3F56390, 16 bytes long.
 Data: <pj&#245;&#211;&#209;           > 70 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D1D3F54D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D1D3F56570, 16 bytes long.
 Data: <x &#244;&#211;&#209;           > 78 00 F4 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D1D3F4F7A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D1D3F562F0, 16 bytes long.
 Data: <P &#244;&#211;&#209;           > 50 00 F4 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D1D3F55D50, 16 bytes long.
 Data: <( &#244;&#211;&#209;           > 28 00 F4 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1D3F55C10, 16 bytes long.
 Data: <  &#244;&#211;&#209;           > 00 00 F4 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1D3F56520, 16 bytes long.
 Data: <&#216;&#255;&#243;&#211;&#209;           > D8 FF F3 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D1D3F563E0, 16 bytes long.
 Data: <&#176;&#255;&#243;&#211;&#209;           > B0 FF F3 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1D3F562A0, 16 bytes long.
 Data: < &#255;&#243;&#211;&#209;           > 88 FF F3 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1D3F50340, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D1D3F56430, 16 bytes long.
 Data: <`&#255;&#243;&#211;&#209;           > 60 FF F3 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D1D3F3FF60, 320 bytes long.
 Data: <0d&#245;&#211;&#209;   @ &#245;&#211;&#209;   > 30 64 F5 D3 D1 01 00 00 40 03 F5 D3 D1 01 00 00 
{281} normal block at 0x000001D1D3F55E90, 16 bytes long.
 Data: <Pj&#245;&#211;&#209;           > 50 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1D3F55E40, 16 bytes long.
 Data: <(j&#245;&#211;&#209;           > 28 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1D3F4FA40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D1D3F55BC0, 16 bytes long.
 Data: < j&#245;&#211;&#209;           > 00 6A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1D3F50400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D1D3F55DF0, 16 bytes long.
 Data: <Hi&#245;&#211;&#209;           > 48 69 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1D3F559E0, 16 bytes long.
 Data: < i&#245;&#211;&#209;           > 20 69 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1D3F55850, 16 bytes long.
 Data: <&#248;h&#245;&#211;&#209;           > F8 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1D3F55B20, 16 bytes long.
 Data: <&#208;h&#245;&#211;&#209;           > D0 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1D3F567A0, 16 bytes long.
 Data: <&#168;h&#245;&#211;&#209;           > A8 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1D3F561B0, 16 bytes long.
 Data: < h&#245;&#211;&#209;           > 80 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D1D3F55F30, 16 bytes long.
 Data: < J&#245;&#211;&#209;           > 10 4A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1D3F54A10, 40 bytes long.
 Data: <0_&#245;&#211;&#209;   &#192;P&#226;&#213;&#209;   > 30 5F F5 D3 D1 01 00 00 C0 50 E2 D5 D1 01 00 00 
{267} normal block at 0x000001D1D3F56700, 16 bytes long.
 Data: <`h&#245;&#211;&#209;           > 60 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1D3F56160, 16 bytes long.
 Data: <8h&#245;&#211;&#209;           > 38 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1D3F4FDA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D1D3F566B0, 16 bytes long.
 Data: < h&#245;&#211;&#209;           > 10 68 F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1D3F56810, 992 bytes long.
 Data: <&#176;f&#245;&#211;&#209;   &#160;&#253;&#244;&#211;&#209;   > B0 66 F5 D3 D1 01 00 00 A0 FD F4 D3 D1 01 00 00 
{99} normal block at 0x000001D1D3F502E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D1D3F4E1D0, 16 bytes long.
 Data: <&#240;J&#245;&#211;&#209;           > F0 4A F5 D3 D1 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D1D3F54AF0, 40 bytes long.
 Data: <&#208;&#225;&#244;&#211;&#209;   &#224; &#245;&#211;&#209;   > D0 E1 F4 D3 D1 01 00 00 E0 02 F5 D3 D1 01 00 00 
{76} normal block at 0x000001D1D3F4D410, 16 bytes long.
 Data: < &#234;9&#196;&#247;           > 80 EA 39 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D1D3F4DA50, 16 bytes long.
 Data: <@&#233;9&#196;&#247;           > 40 E9 39 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D1D3F4E090, 16 bytes long.
 Data: <&#248;W6&#196;&#247;           > F8 57 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D1D3F4DE10, 16 bytes long.
 Data: <&#216;W6&#196;&#247;           > D8 57 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D1D3F4D5A0, 16 bytes long.
 Data: <P 6&#196;&#247;           > 50 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D1D3F4D870, 16 bytes long.
 Data: <0 6&#196;&#247;           > 30 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D1D3F4D460, 16 bytes long.
 Data: <&#224; 6&#196;&#247;           > E0 02 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D1D3F4D3C0, 16 bytes long.
 Data: <  6&#196;&#247;           > 10 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D1D3F4D500, 16 bytes long.
 Data: <p 6&#196;&#247;           > 70 04 36 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D1D3F4DD70, 16 bytes long.
 Data: < &#192;4&#196;&#247;           > 18 C0 34 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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