Task 38583025

Name PFKFB3_A39_A34_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND8492_0
Workunit 31547233
Created 13 Dec 2025, 17:40:19 UTC
Sent 13 Dec 2025, 17:40:24 UTC
Report deadline 18 Dec 2025, 17:40:24 UTC
Received 14 Dec 2025, 0:49:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 198644
Run time 6 hours 10 min 10 sec
CPU time 6 hours 10 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 804.77 MB
Peak swap size 13.14 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:01:40 (8940): wrapper (7.9.26016): starting
11:01:40 (8940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A34_0.pdb
QB_A39_A34_0.xml
QB_A39_A34_equil.pdb
QB_A39_A34.inpcrd
QB_A39_A34_input.yaml
QB_A39_A34_mdlambda.pdb
QB_A39_A34_min.pdb
QB_A39_A34_npt.pdb
QB_A39_A34.pdb
QB_A39_A34.prmtop
QB_A39_A34_sys.xml
QB_A39_A34_therm.pdb
run.bat
run.sh
11:01:42 (8940): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:01:42 (8940): 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
16:44:02 (8940): C:/Windows/system32/cmd.exe exited; CPU time 22210.718750
16:44:02 (8940): 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: 214658289 bytes.
Dumping objects ->
{3835304} normal block at 0x000001DB96266EA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001DB962669D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001DB962668F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x000001DB96266C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001DB962665E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x000001DB9617AD40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001DB961DD670, 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) : {3835215} normal block at 0x000001DB945B6400, 8 bytes long.
 Data: <  O&#148;&#219;   > 00 00 4F 94 DB 01 00 00 
{3834564} normal block at 0x000001DB961DCEE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001DB945B6590, 8 bytes long.
 Data: <`p&&#150;&#219;   > 60 70 26 96 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001DB945C0E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB945AA990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001DB945C21B0, 16 bytes long.
 Data: <84\&#148;&#219;           > 38 34 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB945C2160, 16 bytes long.
 Data: < 4\&#148;&#219;           > 10 34 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DB945BD4B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001DB945C2110, 16 bytes long.
 Data: <&#232;3\&#148;&#219;           > E8 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DB945C20C0, 16 bytes long.
 Data: <&#192;3\&#148;&#219;           > C0 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DB945C2660, 16 bytes long.
 Data: < 3\&#148;&#219;           > 98 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB945C2BB0, 16 bytes long.
 Data: <p3\&#148;&#219;           > 70 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB945BB410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001DB945C2020, 16 bytes long.
 Data: <&#232;&#193;[&#148;&#219;           > E8 C1 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB945BD750, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001DB945C2B10, 16 bytes long.
 Data: <&#192;&#193;[&#148;&#219;           > C0 C1 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DB945C2430, 16 bytes long.
 Data: < &#193;[&#148;&#219;           > 98 C1 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB945C23E0, 16 bytes long.
 Data: <p&#193;[&#148;&#219;           > 70 C1 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DB945C1F80, 16 bytes long.
 Data: <H&#193;[&#148;&#219;           > 48 C1 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB945C2A20, 16 bytes long.
 Data: < &#193;[&#148;&#219;           > 20 C1 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB945C25C0, 16 bytes long.
 Data: <&#248;&#192;[&#148;&#219;           > F8 C0 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DB945BD330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001DB945C2980, 16 bytes long.
 Data: <&#208;&#192;[&#148;&#219;           > D0 C0 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DB945BC0D0, 320 bytes long.
 Data: < )\&#148;&#219;   0&#211;[&#148;&#219;   > 80 29 5C 94 DB 01 00 00 30 D3 5B 94 DB 01 00 00 
{269} normal block at 0x000001DB945C22F0, 16 bytes long.
 Data: <P3\&#148;&#219;           > 50 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB945C1EE0, 16 bytes long.
 Data: <(3\&#148;&#219;           > 28 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB945BE170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001DB945C2930, 16 bytes long.
 Data: < 3\&#148;&#219;           > 00 33 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB945BD990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001DB945C2610, 16 bytes long.
 Data: <H2\&#148;&#219;           > 48 32 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB945C28E0, 16 bytes long.
 Data: < 2\&#148;&#219;           > 20 32 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB945C2C00, 16 bytes long.
 Data: <&#248;1\&#148;&#219;           > F8 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DB945C1E90, 16 bytes long.
 Data: <&#208;1\&#148;&#219;           > D0 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB945C1D50, 16 bytes long.
 Data: <&#168;1\&#148;&#219;           > A8 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB945C1E40, 16 bytes long.
 Data: < 1\&#148;&#219;           > 80 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB945C1FD0, 16 bytes long.
 Data: <&#160;&#179;[&#148;&#219;           > A0 B3 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DB945BB3A0, 40 bytes long.
 Data: <&#208; \&#148;&#219;   @&#173; &#150;&#219;   > D0 1F 5C 94 DB 01 00 00 40 AD 17 96 DB 01 00 00 
{255} normal block at 0x000001DB945C2890, 16 bytes long.
 Data: <`1\&#148;&#219;           > 60 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DB945C29D0, 16 bytes long.
 Data: <81\&#148;&#219;           > 38 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DB945BD870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001DB945C1F30, 16 bytes long.
 Data: < 1\&#148;&#219;           > 10 31 5C 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001DB945C3110, 992 bytes long.
 Data: <0 \&#148;&#219;   p&#216;[&#148;&#219;   > 30 1F 5C 94 DB 01 00 00 70 D8 5B 94 DB 01 00 00 
{87} normal block at 0x000001DB945BDBD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001DB945B7170, 16 bytes long.
 Data: <&#176;&#175;[&#148;&#219;           > B0 AF 5B 94 DB 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001DB945BAFB0, 40 bytes long.
 Data: <pq[&#148;&#219;   &#208;&#219;[&#148;&#219;   > 70 71 5B 94 DB 01 00 00 D0 DB 5B 94 DB 01 00 00 
{64} normal block at 0x000001DB945B6EF0, 16 bytes long.
 Data: < &#234;&#190;&#243;&#247;           > 80 EA BE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB945B68B0, 16 bytes long.
 Data: <@&#233;&#190;&#243;&#247;           > 40 E9 BE F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB945B6A40, 16 bytes long.
 Data: <&#248;W&#187;&#243;&#247;           > F8 57 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB945B6860, 16 bytes long.
 Data: <&#216;W&#187;&#243;&#247;           > D8 57 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DB945B6900, 16 bytes long.
 Data: <P &#187;&#243;&#247;           > 50 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DB945B6BD0, 16 bytes long.
 Data: <0 &#187;&#243;&#247;           > 30 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DB945B65E0, 16 bytes long.
 Data: <&#224; &#187;&#243;&#247;           > E0 02 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DB945B6770, 16 bytes long.
 Data: <  &#187;&#243;&#247;           > 10 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001DB945B6EA0, 16 bytes long.
 Data: <p &#187;&#243;&#247;           > 70 04 BB F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001DB945B6E50, 16 bytes long.
 Data: < &#192;&#185;&#243;&#247;           > 18 C0 B9 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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