Task 38584410

Name PFKFB3_A07_A32_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8770_0
Workunit 31547977
Created 17 Dec 2025, 16:14:42 UTC
Sent 17 Dec 2025, 16:14:47 UTC
Report deadline 22 Dec 2025, 16:14:47 UTC
Received 18 Dec 2025, 11:36:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 6 hours 54 min 38 sec
CPU time 6 hours 47 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 769.01 MB
Peak swap size 3.98 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:41:21 (22348): wrapper (7.9.26016): starting
05:41:21 (22348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
05:41:26 (22348): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:41:26 (22348): 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 'D:\ProgramData\BOINC\slots\3\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 'D:\ProgramData\BOINC\slots\3\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
12:34:37 (22348): C:/Windows/system32/cmd.exe exited; CPU time 24476.781250
12:34:37 (22348): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 399798245 bytes.
Dumping objects ->
{3835348} normal block at 0x000001F39A3E7F90, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x000001F3986F4EF0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001F3986F4E80, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x000001F3986F4940, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001F3986F4DA0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x000001F39A3F6050, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000001F39A40D8F0, 100 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) : {3835258} normal block at 0x000001F3986EDA10, 8 bytes long.
 Data: <  &#176; &#243;   > 00 00 B0 98 F3 01 00 00 
{3834596} normal block at 0x000001F39A40CA90, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F3986ED8D0, 8 bytes long.
 Data: <&#208;&#213;m &#243;   > D0 D5 6D 98 F3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F3986E1280, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F3986E2560, 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 0x000001F3986F5790, 16 bytes long.
 Data: <Xgo &#243;           > 58 67 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F3986F55B0, 16 bytes long.
 Data: <0go &#243;           > 30 67 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3986F16C0, 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 0x000001F3986F5560, 16 bytes long.
 Data: < go &#243;           > 08 67 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F3986F5A10, 16 bytes long.
 Data: <&#224;fo &#243;           > E0 66 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F3986F5510, 16 bytes long.
 Data: <&#184;fo &#243;           > B8 66 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F3986F56F0, 16 bytes long.
 Data: < fo &#243;           > 90 66 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F3986F4F60, 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 0x000001F3986F60A0, 16 bytes long.
 Data: <  n &#243;           > 08 06 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F3986F1660, 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 0x000001F3986F5FB0, 16 bytes long.
 Data: <&#224; n &#243;           > E0 05 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F3986F5E20, 16 bytes long.
 Data: <&#184; n &#243;           > B8 05 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F3986F59C0, 16 bytes long.
 Data: <  n &#243;           > 90 05 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3986F54C0, 16 bytes long.
 Data: <h n &#243;           > 68 05 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F3986F5B50, 16 bytes long.
 Data: <@ n &#243;           > 40 05 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3986F6320, 16 bytes long.
 Data: <  n &#243;           > 18 05 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3986F1840, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x000001F3986F5BF0, 16 bytes long.
 Data: <&#240; n &#243;           > F0 04 6E 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F3986E04F0, 320 bytes long.
 Data: <&#240;[o &#243;   @ o &#243;   > F0 5B 6F 98 F3 01 00 00 40 18 6F 98 F3 01 00 00 
{275} normal block at 0x000001F3986F6050, 16 bytes long.
 Data: <pfo &#243;           > 70 66 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F3986F5C90, 16 bytes long.
 Data: <Hfo &#243;           > 48 66 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3986F0B20, 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 0x000001F3986F5970, 16 bytes long.
 Data: < fo &#243;           > 20 66 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F3986F0EE0, 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 0x000001F3986F5880, 16 bytes long.
 Data: <heo &#243;           > 68 65 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F3986F60F0, 16 bytes long.
 Data: <@eo &#243;           > 40 65 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3986F5740, 16 bytes long.
 Data: < eo &#243;           > 18 65 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F3986F5B00, 16 bytes long.
 Data: <&#240;do &#243;           > F0 64 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F3986F6280, 16 bytes long.
 Data: <&#200;do &#243;           > C8 64 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F3986F63C0, 16 bytes long.
 Data: <&#160;do &#243;           > A0 64 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F3986F6000, 16 bytes long.
 Data: <&#224;Ko &#243;           > E0 4B 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3986F4BE0, 40 bytes long.
 Data: < `o &#243;   P`?&#154;&#243;   > 00 60 6F 98 F3 01 00 00 50 60 3F 9A F3 01 00 00 
{261} normal block at 0x000001F3986F56A0, 16 bytes long.
 Data: < do &#243;           > 80 64 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F3986F5830, 16 bytes long.
 Data: <Xdo &#243;           > 58 64 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F3986F0E80, 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 0x000001F3986F57E0, 16 bytes long.
 Data: <0do &#243;           > 30 64 6F 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F3986F6430, 992 bytes long.
 Data: <&#224;Wo &#243;     o &#243;   > E0 57 6F 98 F3 01 00 00 80 0E 6F 98 F3 01 00 00 
{93} normal block at 0x000001F3986F0940, 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 0x000001F3986EDBF0, 16 bytes long.
 Data: <&#160;&#236;m &#243;           > A0 EC 6D 98 F3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F3986DECA0, 40 bytes long.
 Data: <&#240;&#219;n &#243;   @	o &#243;   > F0 DB 6E 98 F3 01 00 00 40 09 6F 98 F3 01 00 00 
{70} normal block at 0x000001F3986EDB00, 16 bytes long.
 Data: < &#234; &#131;&#246;           > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F3986EDAB0, 16 bytes long.
 Data: <@&#233; &#131;&#246;           > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F3986ED4C0, 16 bytes long.
 Data: <&#248;W &#131;&#246;           > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F3986EDE70, 16 bytes long.
 Data: <&#216;W &#131;&#246;           > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F3986ED650, 16 bytes long.
 Data: <P  &#131;&#246;           > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F3986EDC40, 16 bytes long.
 Data: <0  &#131;&#246;           > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F3986ED5B0, 16 bytes long.
 Data: <&#224;  &#131;&#246;           > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F3986ED880, 16 bytes long.
 Data: <   &#131;&#246;           > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F3986ED970, 16 bytes long.
 Data: <p  &#131;&#246;           > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F3986ED2E0, 16 bytes long.
 Data: < &#192; &#131;&#246;           > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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