Task 38599622

Name PTP1B_A08_A06_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND5169_1
Workunit 31554492
Created 8 Apr 2026, 19:30:15 UTC
Sent 8 Apr 2026, 19:30:19 UTC
Report deadline 13 Apr 2026, 19:30:19 UTC
Received 9 Apr 2026, 10:42:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 4 hours 30 min 12 sec
CPU time 4 hours 10 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 633.52 MB
Peak swap size 5.22 GB
Peak disk usage 2.98 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:06:27 (10636): wrapper (7.9.26016): starting
08:06:27 (10636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
08:06:29 (10636): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:06:29 (10636): 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 'E:\Boinc\Data\slots\11\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 'E:\Boinc\Data\slots\11\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
12:40:50 (10636): C:/Windows/system32/cmd.exe exited; CPU time 15029.171875
12:40:50 (10636): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 290324775 bytes.
Dumping objects ->
{3835549} normal block at 0x0000024B9995DA00, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x0000024B999F5F00, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x0000024B999F6440, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x0000024B999F7160, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x0000024B999F6860, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x0000024B97C03CD0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x0000024B97BF2340, 255 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) : {3835460} normal block at 0x0000024B97BFDF50, 8 bytes long.
 Data: <  &#187;&#151;K   > 00 00 BB 97 4B 02 00 00 
{3834710} normal block at 0x0000024B97BF1E40, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000024B97BFD8C0, 8 bytes long.
 Data: < &#218;&#190;&#151;K   > 90 DA BE 97 4B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024B97BF1D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024B97BEEC40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000024B97C05E70, 16 bytes long.
 Data: < l&#192;&#151;K           > 08 6C C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024B97C05A10, 16 bytes long.
 Data: <&#224;k&#192;&#151;K           > E0 6B C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024B97BFFBE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000024B97C06320, 16 bytes long.
 Data: <&#184;k&#192;&#151;K           > B8 6B C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024B97C06370, 16 bytes long.
 Data: < k&#192;&#151;K           > 90 6B C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024B97C06280, 16 bytes long.
 Data: <hk&#192;&#151;K           > 68 6B C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024B97C06730, 16 bytes long.
 Data: <@k&#192;&#151;K           > 40 6B C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024B97C03B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000024B97C066E0, 16 bytes long.
 Data: <&#184;W&#192;&#151;K           > B8 57 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024B97BFFF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000024B97C05E20, 16 bytes long.
 Data: < W&#192;&#151;K           > 90 57 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024B97C06230, 16 bytes long.
 Data: <hW&#192;&#151;K           > 68 57 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024B97C06190, 16 bytes long.
 Data: <@W&#192;&#151;K           > 40 57 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024B97C05C90, 16 bytes long.
 Data: < W&#192;&#151;K           > 18 57 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024B97C05D30, 16 bytes long.
 Data: <&#240;V&#192;&#151;K           > F0 56 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024B97C059C0, 16 bytes long.
 Data: <&#200;V&#192;&#151;K           > C8 56 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024B97C004E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000024B97C05D80, 16 bytes long.
 Data: <&#160;V&#192;&#151;K           > A0 56 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024B97C056A0, 320 bytes long.
 Data: < ]&#192;&#151;K   &#224; &#192;&#151;K   > 80 5D C0 97 4B 02 00 00 E0 04 C0 97 4B 02 00 00 
{277} normal block at 0x0000024B97C065A0, 16 bytes long.
 Data: < k&#192;&#151;K           > 20 6B C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024B97C06690, 16 bytes long.
 Data: <&#248;j&#192;&#151;K           > F8 6A C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024B97BFFB20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000024B97C06550, 16 bytes long.
 Data: <&#208;j&#192;&#151;K           > D0 6A C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024B97C00420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000024B97C060F0, 16 bytes long.
 Data: < j&#192;&#151;K           > 18 6A C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024B97C05EC0, 16 bytes long.
 Data: <&#240;i&#192;&#151;K           > F0 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024B97C05C40, 16 bytes long.
 Data: <&#200;i&#192;&#151;K           > C8 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024B97C05970, 16 bytes long.
 Data: <&#160;i&#192;&#151;K           > A0 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024B97C06050, 16 bytes long.
 Data: <xi&#192;&#151;K           > 78 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024B97C060A0, 16 bytes long.
 Data: <Pi&#192;&#151;K           > 50 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024B97C06000, 16 bytes long.
 Data: <0A&#192;&#151;K           > 30 41 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024B97C04130, 40 bytes long.
 Data: < `&#192;&#151;K   &#208;<&#192;&#151;K   > 00 60 C0 97 4B 02 00 00 D0 3C C0 97 4B 02 00 00 
{263} normal block at 0x0000024B97C05B50, 16 bytes long.
 Data: <0i&#192;&#151;K           > 30 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024B97C05FB0, 16 bytes long.
 Data: < i&#192;&#151;K           > 08 69 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024B97BFFEE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000024B97C06820, 16 bytes long.
 Data: <&#224;h&#192;&#151;K           > E0 68 C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024B97C068E0, 992 bytes long.
 Data: < h&#192;&#151;K   &#224;&#254;&#191;&#151;K   > 20 68 C0 97 4B 02 00 00 E0 FE BF 97 4B 02 00 00 
{95} normal block at 0x0000024B97BFFD60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000024B97BFDE10, 16 bytes long.
 Data: <&#160;:&#192;&#151;K           > A0 3A C0 97 4B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000024B97C03AA0, 40 bytes long.
 Data: < &#222;&#191;&#151;K   `&#253;&#191;&#151;K   > 10 DE BF 97 4B 02 00 00 60 FD BF 97 4B 02 00 00 
{72} normal block at 0x0000024B97BFE2C0, 16 bytes long.
 Data: < &#234;&#139;<&#246;           > 80 EA 8B 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000024B97BFDAF0, 16 bytes long.
 Data: <@&#233;&#139;<&#246;           > 40 E9 8B 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000024B97BFE1D0, 16 bytes long.
 Data: <&#248;W <&#246;           > F8 57 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024B97BFDE60, 16 bytes long.
 Data: <&#216;W <&#246;           > D8 57 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024B97BFDCD0, 16 bytes long.
 Data: <P  <&#246;           > 50 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024B97BFDA00, 16 bytes long.
 Data: <0  <&#246;           > 30 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024B97BFD780, 16 bytes long.
 Data: <&#224;  <&#246;           > E0 02 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024B97BFDF00, 16 bytes long.
 Data: <   <&#246;           > 10 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024B97BFE090, 16 bytes long.
 Data: <p  <&#246;           > 70 04 88 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024B97BFDC30, 16 bytes long.
 Data: < &#192;&#134;<&#246;           > 18 C0 86 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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