Task 38583550

Name PFKFB3_A01_A16_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND0400_0
Workunit 31547651
Created 14 Dec 2025, 8:34:24 UTC
Sent 14 Dec 2025, 8:34:29 UTC
Report deadline 19 Dec 2025, 8:34:29 UTC
Received 17 Dec 2025, 17:32:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642528
Run time 13 hours 54 min 22 sec
CPU time 13 hours 54 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.70 MB
Peak swap size 4.70 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:36:04 (2380): wrapper (7.9.26016): starting
00:36:04 (2380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A16_0.pdb
QB_A01_A16_0.xml
QB_A01_A16_equil.pdb
QB_A01_A16.inpcrd
QB_A01_A16_input.yaml
QB_A01_A16_mdlambda.pdb
QB_A01_A16_min.pdb
QB_A01_A16_npt.pdb
QB_A01_A16.pdb
QB_A01_A16.prmtop
QB_A01_A16_sys.xml
QB_A01_A16_therm.pdb
run.bat
run.sh
00:36:31 (2380): Library/usr/bin/tar.exe exited; CPU time 0.046875
00:36:31 (2380): 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 'B:\boinc\slots\1\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 'B:\boinc\slots\1\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
14:39:07 (2380): C:/Windows/system32/cmd.exe exited; CPU time 50062.218750
14:39:07 (2380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 534091789 bytes.
Dumping objects ->
{3835174} normal block at 0x000001E672365EE0, 48 bytes long.
 Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835163} normal block at 0x000001E673F524B0, 32 bytes long.
 Data: <HOME=B:\boinc\sl> 48 4F 4D 45 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835152} normal block at 0x000001E673F52630, 32 bytes long.
 Data: <TMP=B:\boinc\slo> 54 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 6F 
{3835141} normal block at 0x000001E673F52570, 32 bytes long.
 Data: <TEMP=B:\boinc\sl> 54 45 4D 50 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
{3835130} normal block at 0x000001E673F522D0, 32 bytes long.
 Data: <TMPDIR=B:\boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 62 6F 69 6E 63 5C 
{3835099} normal block at 0x000001E672365E00, 48 bytes long.
 Data: <PATH=B:\boinc\sl> 50 41 54 48 3D 42 3A 5C 62 6F 69 6E 63 5C 73 6C 
..\api\boinc_api.cpp(309) : {3835086} normal block at 0x000001E672336350, 8 bytes long.
 Data: <  &#203;s&#230;   > 00 00 CB 73 E6 01 00 00 
{3833945} normal block at 0x000001E672335E50, 8 bytes long.
 Data: < &#210;&#232;s&#230;   > 80 D2 E8 73 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E672341140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E67232A980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001E6723424F0, 16 bytes long.
 Data: <x34r&#230;           > 78 33 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E672342630, 16 bytes long.
 Data: <P34r&#230;           > 50 33 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E67233C4A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001E6723421D0, 16 bytes long.
 Data: <(34r&#230;           > 28 33 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E672342900, 16 bytes long.
 Data: < 34r&#230;           > 00 33 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E672342810, 16 bytes long.
 Data: <&#216;24r&#230;           > D8 32 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E6723427C0, 16 bytes long.
 Data: <&#176;24r&#230;           > B0 32 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E67233AB00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001E672342090, 16 bytes long.
 Data: < Z2r&#230;           > 88 5A 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E67233BDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001E672342180, 16 bytes long.
 Data: <`Z2r&#230;           > 60 5A 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E672342DB0, 16 bytes long.
 Data: <8Z2r&#230;           > 38 5A 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E672342A90, 16 bytes long.
 Data: < Z2r&#230;           > 10 5A 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E6723429A0, 16 bytes long.
 Data: <&#232;Y2r&#230;           > E8 59 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E6723422C0, 16 bytes long.
 Data: <&#192;Y2r&#230;           > C0 59 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E672342720, 16 bytes long.
 Data: < Y2r&#230;           > 98 59 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E67233BD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001E672342C70, 16 bytes long.
 Data: <pY2r&#230;           > 70 59 32 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E672325970, 320 bytes long.
 Data: <p,4r&#230;    &#189;3r&#230;   > 70 2C 34 72 E6 01 00 00 20 BD 33 72 E6 01 00 00 
{268} normal block at 0x000001E672342FE0, 16 bytes long.
 Data: < 24r&#230;           > 90 32 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E672342540, 16 bytes long.
 Data: <h24r&#230;           > 68 32 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E67233C080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001E672342EA0, 16 bytes long.
 Data: <@24r&#230;           > 40 32 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E67233C7A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001E672342E50, 16 bytes long.
 Data: < 14r&#230;           > 88 31 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E672342590, 16 bytes long.
 Data: <`14r&#230;           > 60 31 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E672342400, 16 bytes long.
 Data: <814r&#230;           > 38 31 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E6723428B0, 16 bytes long.
 Data: < 14r&#230;           > 10 31 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E6723420E0, 16 bytes long.
 Data: <&#232;04r&#230;           > E8 30 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E672342F90, 16 bytes long.
 Data: <&#192;04r&#230;           > C0 30 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E6723425E0, 16 bytes long.
 Data: <&#192;&#172;3r&#230;           > C0 AC 33 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E67233ACC0, 40 bytes long.
 Data: <&#224;%4r&#230;    ^6r&#230;   > E0 25 34 72 E6 01 00 00 00 5E 36 72 E6 01 00 00 
{254} normal block at 0x000001E672342270, 16 bytes long.
 Data: <&#160;04r&#230;           > A0 30 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E672342450, 16 bytes long.
 Data: <x04r&#230;           > 78 30 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E67233BA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001E672342D60, 16 bytes long.
 Data: <P04r&#230;           > 50 30 34 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001E672343050, 992 bytes long.
 Data: <`-4r&#230;    &#186;3r&#230;   > 60 2D 34 72 E6 01 00 00 20 BA 33 72 E6 01 00 00 
{86} normal block at 0x000001E67233C020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001E672335DB0, 16 bytes long.
 Data: <&#224;&#171;3r&#230;           > E0 AB 33 72 E6 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001E67233ABE0, 40 bytes long.
 Data: <&#176;]3r&#230;    &#192;3r&#230;   > B0 5D 33 72 E6 01 00 00 20 C0 33 72 E6 01 00 00 
{63} normal block at 0x000001E672336850, 16 bytes long.
 Data: < &#234;3&#196;&#246;           > 80 EA 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E672336670, 16 bytes long.
 Data: <@&#233;3&#196;&#246;           > 40 E9 33 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E6723361C0, 16 bytes long.
 Data: <&#248;W0&#196;&#246;           > F8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E672336580, 16 bytes long.
 Data: <&#216;W0&#196;&#246;           > D8 57 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E672335F90, 16 bytes long.
 Data: <P 0&#196;&#246;           > 50 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E672336490, 16 bytes long.
 Data: <0 0&#196;&#246;           > 30 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E672336800, 16 bytes long.
 Data: <&#224; 0&#196;&#246;           > E0 02 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E6723364E0, 16 bytes long.
 Data: <  0&#196;&#246;           > 10 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001E6723362B0, 16 bytes long.
 Data: <p 0&#196;&#246;           > 70 04 30 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001E672336440, 16 bytes long.
 Data: < &#192;.&#196;&#246;           > 18 C0 2E C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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