Task 38601624

Name PTP1B_A10_A21_r0_3-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND8083_0
Workunit 31556150
Created 9 Apr 2026, 15:42:12 UTC
Sent 9 Apr 2026, 15:42:15 UTC
Report deadline 14 Apr 2026, 15:42:15 UTC
Received 10 Apr 2026, 3:15:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 9 min 47 sec
CPU time 5 hours 43 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 577.41 MB
Peak swap size 12.78 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:49:36 (13600): wrapper (7.9.26016): starting
15:49:36 (13600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A21_0.pdb
QB_A10_A21_0.xml
QB_A10_A21.inpcrd
QB_A10_A21_input.yaml
QB_A10_A21.pdb
QB_A10_A21.prmtop
QB_A10_A21_sys.xml
run.bat
run.sh
15:49:37 (13600): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:49:37 (13600): 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\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 'C:\ProgramData\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
21:58:41 (13600): C:/Windows/system32/cmd.exe exited; CPU time 20597.718750
21:58:41 (13600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 272379347 bytes.
Dumping objects ->
{3835566} normal block at 0x0000022F66DB3A60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000022F66DB3AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000022F66DB3830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000022F66DB39F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000022F66DB3980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000022F68A67920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000022F66E8EEB0, 235 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) : {3835477} normal block at 0x0000022F66DACA70, 8 bytes long.
 Data: <  &#212;f/   > 00 00 D4 66 2F 02 00 00 
{3834701} normal block at 0x0000022F66D9EC20, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000022F66DAC9D0, 8 bytes long.
 Data: <0,&#175;h/   > 30 2C AF 68 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022F66DA14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022F66D9DE10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022F66DB4F80, 16 bytes long.
 Data: <&#184;W&#219;f/           > B8 57 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F66DB4F30, 16 bytes long.
 Data: < W&#219;f/           > 90 57 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F66DB0770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000022F66DB4C10, 16 bytes long.
 Data: <hW&#219;f/           > 68 57 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F66DB4B70, 16 bytes long.
 Data: <@W&#219;f/           > 40 57 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F66DB4B20, 16 bytes long.
 Data: < W&#219;f/           > 18 57 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F66DB4AD0, 16 bytes long.
 Data: <&#240;V&#219;f/           > F0 56 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F66D9EFC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000022F66DB4D00, 16 bytes long.
 Data: < 	&#218;f/           > 08 09 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F66DB0BF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022F66DB4A80, 16 bytes long.
 Data: <&#224; &#218;f/           > E0 08 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F66DB4440, 16 bytes long.
 Data: <&#184; &#218;f/           > B8 08 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F66DB49E0, 16 bytes long.
 Data: <  &#218;f/           > 90 08 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F66DB4BC0, 16 bytes long.
 Data: <h &#218;f/           > 68 08 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F66DB4990, 16 bytes long.
 Data: <@ &#218;f/           > 40 08 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F66DB43A0, 16 bytes long.
 Data: <  &#218;f/           > 18 08 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F66DAFFF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022F66DB45D0, 16 bytes long.
 Data: <&#240; &#218;f/           > F0 07 DA 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F66DA07F0, 320 bytes long.
 Data: <&#208;E&#219;f/   &#240;&#255;&#218;f/   > D0 45 DB 66 2F 02 00 00 F0 FF DA 66 2F 02 00 00 
{272} normal block at 0x0000022F66DB4940, 16 bytes long.
 Data: <&#208;V&#219;f/           > D0 56 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F66DB4350, 16 bytes long.
 Data: <&#168;V&#219;f/           > A8 56 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F66DB06B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000022F66DB4FD0, 16 bytes long.
 Data: < V&#219;f/           > 80 56 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F66DB01D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000022F66DB4E90, 16 bytes long.
 Data: <&#200;U&#219;f/           > C8 55 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F66DB4E40, 16 bytes long.
 Data: <&#160;U&#219;f/           > A0 55 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F66DB4580, 16 bytes long.
 Data: <xU&#219;f/           > 78 55 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F66DB47B0, 16 bytes long.
 Data: <PU&#219;f/           > 50 55 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F66DB4850, 16 bytes long.
 Data: <(U&#219;f/           > 28 55 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F66DB4A30, 16 bytes long.
 Data: < U&#219;f/           > 00 55 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F66DB4CB0, 16 bytes long.
 Data: <0&#240;&#217;f/           > 30 F0 D9 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F66D9F030, 40 bytes long.
 Data: <&#176;L&#219;f/    y&#166;h/   > B0 4C DB 66 2F 02 00 00 20 79 A6 68 2F 02 00 00 
{258} normal block at 0x0000022F66DB4C60, 16 bytes long.
 Data: <&#224;T&#219;f/           > E0 54 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022F66DB4760, 16 bytes long.
 Data: <&#184;T&#219;f/           > B8 54 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022F66DB04D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000022F66DB43F0, 16 bytes long.
 Data: < T&#219;f/           > 90 54 DB 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022F66DB5490, 992 bytes long.
 Data: <&#240;C&#219;f/   &#208; &#219;f/   > F0 43 DB 66 2F 02 00 00 D0 04 DB 66 2F 02 00 00 
{90} normal block at 0x0000022F66DB0230, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000022F66DAD790, 16 bytes long.
 Data: <&#224;&#249;&#217;f/           > E0 F9 D9 66 2F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022F66D9F9E0, 40 bytes long.
 Data: < &#215;&#218;f/   0 &#219;f/   > 90 D7 DA 66 2F 02 00 00 30 02 DB 66 2F 02 00 00 
{67} normal block at 0x0000022F66DACC00, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F66DAD290, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F66DAD4C0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F66DACBB0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F66DAD740, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F66DAD380, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F66DAC8E0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F66DAC930, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022F66DAD470, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022F66DACB60, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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