Task 38642748

Name shp2_A26_A17_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-2-6-RND3062_1
Workunit 31588059
Created 6 May 2026, 21:03:18 UTC
Sent 6 May 2026, 21:03:27 UTC
Report deadline 11 May 2026, 21:03:27 UTC
Received 8 May 2026, 3:37:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642071
Run time 10 hours 27 min 3 sec
CPU time 10 hours 27 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,880.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 804.69 MB
Peak swap size 7.02 GB
Peak disk usage 4.58 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:32:10 (4812): wrapper (7.9.26016): starting
05:32:10 (4812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
05:32:28 (4812): Library/usr/bin/tar.exe exited; CPU time 0.093750
05:32:29 (4812): 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\14\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\14\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835237} normal block at 0x0000023A6B9CD600, 8 bytes long.
 Data: <   k:   > 00 00 97 6B 3A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023A6D6C4920, 1080 bytes long.
 Data: <,e              > 2C 65 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023A6B9C1910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:05:50 (24480): wrapper (7.9.26016): starting
19:05:50 (24480): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
05:37:09 (24480): C:/Windows/system32/cmd.exe exited; CPU time 37623.500000
05:37:09 (24480): 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: 662873111 bytes.
Dumping objects ->
{3850008} normal block at 0x000001DB1AF70F20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849997} normal block at 0x000001DB19335410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849986} normal block at 0x000001DB193353A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849975} normal block at 0x000001DB19335330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849964} normal block at 0x000001DB19334FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849933} normal block at 0x000001DB1AFE3DF0, 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) : {3849920} normal block at 0x000001DB1932D810, 8 bytes long.
 Data: <    &#219;   > 00 00 80 19 DB 01 00 00 
{3848642} normal block at 0x000001DB1932E1C0, 8 bytes long.
 Data: <&#176;&#217;1 &#219;   > B0 D9 31 19 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DB193217A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DB19322820, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001DB193366A0, 16 bytes long.
 Data: <Xm3 &#219;           > 58 6D 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB19335C00, 16 bytes long.
 Data: <0m3 &#219;           > 30 6D 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB19330070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001DB19335BB0, 16 bytes long.
 Data: < m3 &#219;           > 08 6D 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB19335AC0, 16 bytes long.
 Data: <&#224;l3 &#219;           > E0 6C 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB19336970, 16 bytes long.
 Data: <&#184;l3 &#219;           > B8 6C 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB19336420, 16 bytes long.
 Data: < l3 &#219;           > 90 6C 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB19335170, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001DB193362E0, 16 bytes long.
 Data: < &#245;1 &#219;           > 08 F5 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB1932FE30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001DB193369C0, 16 bytes long.
 Data: <&#224;&#244;1 &#219;           > E0 F4 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB19336600, 16 bytes long.
 Data: <&#184;&#244;1 &#219;           > B8 F4 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB19336510, 16 bytes long.
 Data: < &#244;1 &#219;           > 90 F4 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB193365B0, 16 bytes long.
 Data: <h&#244;1 &#219;           > 68 F4 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB19335B10, 16 bytes long.
 Data: <@&#244;1 &#219;           > 40 F4 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB19336790, 16 bytes long.
 Data: < &#244;1 &#219;           > 18 F4 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB193301F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001DB19336650, 16 bytes long.
 Data: <&#240;&#243;1 &#219;           > F0 F3 31 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB1931F3F0, 320 bytes long.
 Data: <Pf3 &#219;   &#240; 3 &#219;   > 50 66 33 19 DB 01 00 00 F0 01 33 19 DB 01 00 00 
{275} normal block at 0x000001DB193360B0, 16 bytes long.
 Data: <pl3 &#219;           > 70 6C 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB19335D40, 16 bytes long.
 Data: <Hl3 &#219;           > 48 6C 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB19330010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001DB19336380, 16 bytes long.
 Data: < l3 &#219;           > 20 6C 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB19330490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001DB19336240, 16 bytes long.
 Data: <hk3 &#219;           > 68 6B 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB19335E80, 16 bytes long.
 Data: <@k3 &#219;           > 40 6B 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB19335F20, 16 bytes long.
 Data: < k3 &#219;           > 18 6B 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB19336880, 16 bytes long.
 Data: <&#240;j3 &#219;           > F0 6A 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB19336830, 16 bytes long.
 Data: <&#200;j3 &#219;           > C8 6A 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB19336920, 16 bytes long.
 Data: <&#160;j3 &#219;           > A0 6A 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB19335B60, 16 bytes long.
 Data: < T3 &#219;           > 80 54 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB19335480, 40 bytes long.
 Data: <`[3 &#219;   &#240;=&#254; &#219;   > 60 5B 33 19 DB 01 00 00 F0 3D FE 1A DB 01 00 00 
{261} normal block at 0x000001DB19336290, 16 bytes long.
 Data: < j3 &#219;           > 80 6A 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB19335DE0, 16 bytes long.
 Data: <Xj3 &#219;           > 58 6A 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB1932F8F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001DB193363D0, 16 bytes long.
 Data: <0j3 &#219;           > 30 6A 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB19336A30, 992 bytes long.
 Data: <&#208;c3 &#219;   &#240;&#248;2 &#219;   > D0 63 33 19 DB 01 00 00 F0 F8 32 19 DB 01 00 00 
{93} normal block at 0x000001DB19330430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001DB1932DBD0, 16 bytes long.
 Data: <&#224; 3 &#219;           > E0 0E 33 19 DB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DB19330EE0, 40 bytes long.
 Data: <&#208;&#219;2 &#219;   0 3 &#219;   > D0 DB 32 19 DB 01 00 00 30 04 33 19 DB 01 00 00 
{70} normal block at 0x000001DB1932DB80, 16 bytes long.
 Data: < &#234;&#232;&#174;&#247;           > 80 EA E8 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DB1932DE50, 16 bytes long.
 Data: <@&#233;&#232;&#174;&#247;           > 40 E9 E8 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB1932E120, 16 bytes long.
 Data: <&#248;W&#229;&#174;&#247;           > F8 57 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB1932DEA0, 16 bytes long.
 Data: <&#216;W&#229;&#174;&#247;           > D8 57 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB1932DFE0, 16 bytes long.
 Data: <P &#229;&#174;&#247;           > 50 04 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB1932DAE0, 16 bytes long.
 Data: <0 &#229;&#174;&#247;           > 30 04 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB1932D7C0, 16 bytes long.
 Data: <&#224; &#229;&#174;&#247;           > E0 02 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB1932DCC0, 16 bytes long.
 Data: <  &#229;&#174;&#247;           > 10 04 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB1932D450, 16 bytes long.
 Data: <p &#229;&#174;&#247;           > 70 04 E5 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB1932DA90, 16 bytes long.
 Data: < &#192;&#227;&#174;&#247;           > 18 C0 E3 AE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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