Task 38627976

Name MCL1_RE_A24_A17_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND7392_0
Workunit 31577712
Created 24 Apr 2026, 14:49:58 UTC
Sent 24 Apr 2026, 14:50:03 UTC
Report deadline 29 Apr 2026, 14:50:03 UTC
Received 24 Apr 2026, 18:54:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651931
Run time 3 hours 56 min 37 sec
CPU time 3 hours 50 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,305.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 507.14 MB
Peak swap size 6.54 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:57:57 (8344): wrapper (7.9.26016): starting
23:57:57 (8344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A17_0.pdb
QB_A24_A17_0.xml
QB_A24_A17.inpcrd
QB_A24_A17_input.yaml
QB_A24_A17.pdb
QB_A24_A17.prmtop
QB_A24_A17_sys.xml
run.bat
run.sh
23:57:59 (8344): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:57:59 (8344): 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
03:53:35 (8344): C:/Windows/system32/cmd.exe exited; CPU time 13814.046875
03:53:35 (8344): 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: 271539003 bytes.
Dumping objects ->
{3835680} normal block at 0x000001C8A5F59DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835669} normal block at 0x000001C8A5F599D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835658} normal block at 0x000001C8A5F30410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835647} normal block at 0x000001C8A5F309C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001C8A5F30950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835605} normal block at 0x000001C8A7E38150, 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) : {3835592} normal block at 0x000001C8A5F2DD90, 8 bytes long.
 Data: <   &#167;&#200;   > 00 00 87 A7 C8 01 00 00 
{3834065} normal block at 0x000001C8A5F2DED0, 8 bytes long.
 Data: < &#215; &#165;&#200;   > A0 D7 F1 A5 C8 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C8A5F21340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C8A5F21DD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001C8A5F362E0, 16 bytes long.
 Data: <&#184;g &#165;&#200;           > B8 67 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C8A5F35BB0, 16 bytes long.
 Data: < g &#165;&#200;           > 90 67 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C8A5F31A10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001C8A5F35B60, 16 bytes long.
 Data: <hg &#165;&#200;           > 68 67 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C8A5F35A20, 16 bytes long.
 Data: <@g &#165;&#200;           > 40 67 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C8A5F35930, 16 bytes long.
 Data: < g &#165;&#200;           > 18 67 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C8A5F356B0, 16 bytes long.
 Data: < f &#165;&#200;           > F0 66 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C8A5F308E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001C8A5F36290, 16 bytes long.
 Data: <   &#165;&#200;           > 88 EE F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C8A5F316B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001C8A5F35B10, 16 bytes long.
 Data: <`  &#165;&#200;           > 60 EE F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8A5F355C0, 16 bytes long.
 Data: <8  &#165;&#200;           > 38 EE F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C8A5F36380, 16 bytes long.
 Data: <   &#165;&#200;           > 10 EE F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C8A5F36240, 16 bytes long.
 Data: <   &#165;&#200;           > E8 ED F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C8A5F35660, 16 bytes long.
 Data: <&#192;  &#165;&#200;           > C0 ED F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C8A5F358E0, 16 bytes long.
 Data: <   &#165;&#200;           > 98 ED F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C8A5F31230, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001C8A5F35A70, 16 bytes long.
 Data: <p  &#165;&#200;           > 70 ED F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8A5F1ED70, 320 bytes long.
 Data: <pZ &#165;&#200;   0  &#165;&#200;   > 70 5A F3 A5 C8 01 00 00 30 12 F3 A5 C8 01 00 00 
{278} normal block at 0x000001C8A5F36010, 16 bytes long.
 Data: <&#208;f &#165;&#200;           > D0 66 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C8A5F35610, 16 bytes long.
 Data: <&#168;f &#165;&#200;           > A8 66 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C8A5F31710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001C8A5F359D0, 16 bytes long.
 Data: < f &#165;&#200;           > 80 66 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8A5F31950, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001C8A5F363D0, 16 bytes long.
 Data: <&#200;e &#165;&#200;           > C8 65 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C8A5F35ED0, 16 bytes long.
 Data: < e &#165;&#200;           > A0 65 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C8A5F36060, 16 bytes long.
 Data: <xe &#165;&#200;           > 78 65 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C8A5F35980, 16 bytes long.
 Data: <Pe &#165;&#200;           > 50 65 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C8A5F361F0, 16 bytes long.
 Data: <(e &#165;&#200;           > 28 65 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C8A5F354D0, 16 bytes long.
 Data: < e &#165;&#200;           > 00 65 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C8A5F35AC0, 16 bytes long.
 Data: <`  &#165;&#200;           > 60 05 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C8A5F30560, 40 bytes long.
 Data: <&#192;Z &#165;&#200;   P  &#167;&#200;   > C0 5A F3 A5 C8 01 00 00 50 81 E3 A7 C8 01 00 00 
{264} normal block at 0x000001C8A5F35CF0, 16 bytes long.
 Data: < d &#165;&#200;           > E0 64 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8A5F361A0, 16 bytes long.
 Data: <&#184;d &#165;&#200;           > B8 64 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C8A5F319B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001C8A5F35890, 16 bytes long.
 Data: < d &#165;&#200;           > 90 64 F3 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C8A5F36490, 992 bytes long.
 Data: < X &#165;&#200;   &#176;  &#165;&#200;   > 90 58 F3 A5 C8 01 00 00 B0 19 F3 A5 C8 01 00 00 
{96} normal block at 0x000001C8A5F31050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001C8A5F2D700, 16 bytes long.
 Data: <0&#211; &#165;&#200;           > 30 D3 F1 A5 C8 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001C8A5F1D330, 40 bytes long.
 Data: < &#215; &#165;&#200;   P  &#165;&#200;   > 00 D7 F2 A5 C8 01 00 00 50 10 F3 A5 C8 01 00 00 
{71} normal block at 0x000001C8A5F2D520, 16 bytes long.
 Data: <   &#191;            > 80 EA 01 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C8A5F2D430, 16 bytes long.
 Data: <@  &#191;            > 40 E9 01 BF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C8A5F2D1B0, 16 bytes long.
 Data: < W &#190;            > F8 57 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C8A5F2D4D0, 16 bytes long.
 Data: <&#216;W &#190;            > D8 57 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C8A5F2DCF0, 16 bytes long.
 Data: <P  &#190;            > 50 04 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C8A5F2D390, 16 bytes long.
 Data: <0  &#190;            > 30 04 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C8A5F2E0B0, 16 bytes long.
 Data: <   &#190;            > E0 02 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C8A5F2D480, 16 bytes long.
 Data: <   &#190;            > 10 04 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C8A5F2D2F0, 16 bytes long.
 Data: <p  &#190;            > 70 04 FE BE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C8A5F2D3E0, 16 bytes long.
 Data: < &#192; &#190;            > 18 C0 FC BE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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