Task 38583419

Name PFKFB3_A28_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND2719_0
Workunit 31547554
Created 14 Dec 2025, 4:29:47 UTC
Sent 14 Dec 2025, 4:29:48 UTC
Report deadline 19 Dec 2025, 4:29:48 UTC
Received 14 Dec 2025, 23:04:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642213
Run time 15 hours 35 min 27 sec
CPU time 15 hours 35 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,952.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.29 MB
Peak swap size 5.45 GB
Peak disk usage 4.33 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:34:30 (12920): wrapper (7.9.26016): starting
22:34:30 (12920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
22:34:52 (12920): Library/usr/bin/tar.exe exited; CPU time 0.156250
22:34:52 (12920): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:01:57 (12920): C:/Windows/system32/cmd.exe exited; CPU time 56127.703125
17:01:57 (12920): 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: 951097807 bytes.
Dumping objects ->
{3835443} normal block at 0x000002A4BE1A75D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835432} normal block at 0x000002A4BE1A7410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x000002A4BE1A7CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835410} normal block at 0x000002A4BE1A7AA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835399} normal block at 0x000002A4BE1A7C60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835368} normal block at 0x000002A4BE1E32C0, 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) : {3835355} normal block at 0x000002A4BC34D9D0, 8 bytes long.
 Data: <   &#188;&#164;   > 00 00 88 BC A4 02 00 00 
{3833959} normal block at 0x000002A4BC34D520, 8 bytes long.
 Data: < &#213;3&#188;&#164;   > 90 D5 33 BC A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A4BC340D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A4BC342380, 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 0x000002A4BC356000, 16 bytes long.
 Data: <hf5&#188;&#164;           > 68 66 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A4BC355F60, 16 bytes long.
 Data: <@f5&#188;&#164;           > 40 66 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A4BC350EB0, 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 0x000002A4BC355790, 16 bytes long.
 Data: < f5&#188;&#164;           > 18 66 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A4BC3557E0, 16 bytes long.
 Data: <&#240;e5&#188;&#164;           > F0 65 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A4BC355BF0, 16 bytes long.
 Data: <&#200;e5&#188;&#164;           > C8 65 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A4BC355E70, 16 bytes long.
 Data: <&#160;e5&#188;&#164;           > A0 65 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A4BC353B20, 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 0x000002A4BC355600, 16 bytes long.
 Data: <h&#191;3&#188;&#164;           > 68 BF 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A4BC351570, 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 0x000002A4BC355E20, 16 bytes long.
 Data: <@&#191;3&#188;&#164;           > 40 BF 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A4BC356230, 16 bytes long.
 Data: < &#191;3&#188;&#164;           > 18 BF 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A4BC355FB0, 16 bytes long.
 Data: <&#240;&#190;3&#188;&#164;           > F0 BE 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A4BC3555B0, 16 bytes long.
 Data: <&#200;&#190;3&#188;&#164;           > C8 BE 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A4BC355920, 16 bytes long.
 Data: <&#160;&#190;3&#188;&#164;           > A0 BE 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A4BC355560, 16 bytes long.
 Data: <x&#190;3&#188;&#164;           > 78 BE 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A4BC351210, 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 0x000002A4BC355470, 16 bytes long.
 Data: <P&#190;3&#188;&#164;           > 50 BE 33 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A4BC33BE50, 320 bytes long.
 Data: <pT5&#188;&#164;     5&#188;&#164;   > 70 54 35 BC A4 02 00 00 10 12 35 BC A4 02 00 00 
{275} normal block at 0x000002A4BC3562D0, 16 bytes long.
 Data: < e5&#188;&#164;           > 80 65 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A4BC355F10, 16 bytes long.
 Data: <Xe5&#188;&#164;           > 58 65 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A4BC351150, 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 0x000002A4BC355C90, 16 bytes long.
 Data: <0e5&#188;&#164;           > 30 65 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A4BC350BB0, 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 0x000002A4BC355D30, 16 bytes long.
 Data: <xd5&#188;&#164;           > 78 64 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A4BC3556A0, 16 bytes long.
 Data: <Pd5&#188;&#164;           > 50 64 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A4BC355380, 16 bytes long.
 Data: <(d5&#188;&#164;           > 28 64 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A4BC355D80, 16 bytes long.
 Data: < d5&#188;&#164;           > 00 64 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A4BC355EC0, 16 bytes long.
 Data: <&#216;c5&#188;&#164;           > D8 63 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A4BC355AB0, 16 bytes long.
 Data: <&#176;c5&#188;&#164;           > B0 63 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A4BC3558D0, 16 bytes long.
 Data: <&#240;85&#188;&#164;           > F0 38 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A4BC3538F0, 40 bytes long.
 Data: <&#208;X5&#188;&#164;   &#192;2 &#190;&#164;   > D0 58 35 BC A4 02 00 00 C0 32 1E BE A4 02 00 00 
{261} normal block at 0x000002A4BC355740, 16 bytes long.
 Data: < c5&#188;&#164;           > 90 63 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A4BC3560F0, 16 bytes long.
 Data: <hc5&#188;&#164;           > 68 63 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A4BC350970, 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 0x000002A4BC355CE0, 16 bytes long.
 Data: <@c5&#188;&#164;           > 40 63 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A4BC356340, 992 bytes long.
 Data: <&#224;\5&#188;&#164;   p	5&#188;&#164;   > E0 5C 35 BC A4 02 00 00 70 09 35 BC A4 02 00 00 
{93} normal block at 0x000002A4BC3510F0, 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 0x000002A4BC34DA20, 16 bytes long.
 Data: <p<5&#188;&#164;           > 70 3C 35 BC A4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A4BC353C70, 40 bytes long.
 Data: < &#218;4&#188;&#164;   &#240; 5&#188;&#164;   > 20 DA 34 BC A4 02 00 00 F0 10 35 BC A4 02 00 00 
{70} normal block at 0x000002A4BC34D5C0, 16 bytes long.
 Data: < &#234;	>&#246;           > 80 EA 09 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A4BC34D7F0, 16 bytes long.
 Data: <@&#233;	>&#246;           > 40 E9 09 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A4BC34D840, 16 bytes long.
 Data: <&#248;W >&#246;           > F8 57 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A4BC34D480, 16 bytes long.
 Data: <&#216;W >&#246;           > D8 57 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A4BC34D980, 16 bytes long.
 Data: <P  >&#246;           > 50 04 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A4BC34D4D0, 16 bytes long.
 Data: <0  >&#246;           > 30 04 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A4BC34D8E0, 16 bytes long.
 Data: <&#224;  >&#246;           > E0 02 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A4BC34D2A0, 16 bytes long.
 Data: <   >&#246;           > 10 04 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A4BC34CFD0, 16 bytes long.
 Data: <p  >&#246;           > 70 04 06 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A4BC34D750, 16 bytes long.
 Data: < &#192; >&#246;           > 18 C0 04 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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