Task 38609720

Name PTP1B_A01_A10_r0_4-QUICO_ATM_GAFF2_NAGL_PTP1B-4-6-RND9020_0
Workunit 31562727
Created 15 Apr 2026, 2:21:09 UTC
Sent 15 Apr 2026, 2:21:17 UTC
Report deadline 20 Apr 2026, 2:21:17 UTC
Received 15 Apr 2026, 9:17:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597152
Run time 6 hours 46 min 44 sec
CPU time 5 hours 18 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,454.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 567.26 MB
Peak swap size 5.14 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:28:38 (24972): wrapper (7.9.26016): starting
22:28:38 (24972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A10_0.pdb
QB_A01_A10_0.xml
QB_A01_A10.inpcrd
QB_A01_A10_input.yaml
QB_A01_A10.pdb
QB_A01_A10.prmtop
QB_A01_A10_sys.xml
run.bat
run.sh
22:28:39 (24972): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:28:39 (24972): 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 'G:\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 'G:\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
05:13:37 (24972): C:/Windows/system32/cmd.exe exited; CPU time 19081.265625
05:13:37 (24972): 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: 363440985 bytes.
Dumping objects ->
{3835267} normal block at 0x0000027CC3816540, 48 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000027CC1B32770, 48 bytes long.
 Data: <HOME=G:\ProgramD> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835245} normal block at 0x0000027CC1B32700, 48 bytes long.
 Data: <TMP=G:\ProgramDa> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835234} normal block at 0x0000027CC1B327E0, 48 bytes long.
 Data: <TEMP=G:\ProgramD> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000027CC1B32620, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835192} normal block at 0x0000027CC377D690, 64 bytes long.
 Data: <PATH=G:\ProgramD> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x0000027CC37DD5A0, 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) : {3835178} normal block at 0x0000027CC1B2B620, 8 bytes long.
 Data: <  &#175;&#193;|   > 00 00 AF C1 7C 02 00 00 
{3834557} normal block at 0x0000027CC37DCF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000027CC1B2B6C0, 8 bytes long.
 Data: <p&#195;&#177;&#193;|   > 70 C3 B1 C1 7C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027CC1B1F000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027CC1B1BF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000027CC1B337B0, 16 bytes long.
 Data: <XC&#179;&#193;|           > 58 43 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027CC1B33490, 16 bytes long.
 Data: <0C&#179;&#193;|           > 30 43 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027CC1B2D680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000027CC1B33940, 16 bytes long.
 Data: < C&#179;&#193;|           > 08 43 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027CC1B33440, 16 bytes long.
 Data: <&#224;B&#179;&#193;|           > E0 42 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027CC1B333F0, 16 bytes long.
 Data: <&#184;B&#179;&#193;|           > B8 42 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027CC1B33350, 16 bytes long.
 Data: < B&#179;&#193;|           > 90 42 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027CC1B32930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000027CC1B32F40, 16 bytes long.
 Data: <(&#223;&#177;&#193;|           > 28 DF B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027CC1B2D920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000027CC1B332B0, 16 bytes long.
 Data: < &#223;&#177;&#193;|           > 00 DF B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027CC1B33620, 16 bytes long.
 Data: <&#216;&#222;&#177;&#193;|           > D8 DE B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027CC1B33080, 16 bytes long.
 Data: <&#176;&#222;&#177;&#193;|           > B0 DE B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027CC1B33BC0, 16 bytes long.
 Data: < &#222;&#177;&#193;|           > 88 DE B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027CC1B33A30, 16 bytes long.
 Data: <`&#222;&#177;&#193;|           > 60 DE B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027CC1B33B70, 16 bytes long.
 Data: <8&#222;&#177;&#193;|           > 38 DE B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027CC1B2D860, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000027CC1B335D0, 16 bytes long.
 Data: < &#222;&#177;&#193;|           > 10 DE B1 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027CC1B1DE10, 320 bytes long.
 Data: <&#208;5&#179;&#193;|   `&#216;&#178;&#193;|   > D0 35 B3 C1 7C 02 00 00 60 D8 B2 C1 7C 02 00 00 
{273} normal block at 0x0000027CC1B33300, 16 bytes long.
 Data: <pB&#179;&#193;|           > 70 42 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027CC1B33760, 16 bytes long.
 Data: <HB&#179;&#193;|           > 48 42 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027CC1B2D4A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000027CC1B333A0, 16 bytes long.
 Data: < B&#179;&#193;|           > 20 42 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027CC1B2DBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000027CC1B339E0, 16 bytes long.
 Data: <hA&#179;&#193;|           > 68 41 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027CC1B33210, 16 bytes long.
 Data: <@A&#179;&#193;|           > 40 41 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027CC1B33580, 16 bytes long.
 Data: < A&#179;&#193;|           > 18 41 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027CC1B33260, 16 bytes long.
 Data: <&#240;@&#179;&#193;|           > F0 40 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027CC1B331C0, 16 bytes long.
 Data: <&#200;@&#179;&#193;|           > C8 40 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027CC1B33170, 16 bytes long.
 Data: <&#160;@&#179;&#193;|           > A0 40 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027CC1B338A0, 16 bytes long.
 Data: < *&#179;&#193;|           > 10 2A B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027CC1B32A10, 40 bytes long.
 Data: <&#160;8&#179;&#193;|    &#214;w&#195;|   > A0 38 B3 C1 7C 02 00 00 90 D6 77 C3 7C 02 00 00 
{259} normal block at 0x0000027CC1B33670, 16 bytes long.
 Data: < @&#179;&#193;|           > 80 40 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027CC1B33120, 16 bytes long.
 Data: <X@&#179;&#193;|           > 58 40 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027CC1B2D560, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000027CC1B33990, 16 bytes long.
 Data: <0@&#179;&#193;|           > 30 40 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027CC1B34030, 992 bytes long.
 Data: < 9&#179;&#193;|   `&#213;&#178;&#193;|   > 90 39 B3 C1 7C 02 00 00 60 D5 B2 C1 7C 02 00 00 
{91} normal block at 0x0000027CC1B2D320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000027CC1B2ADB0, 16 bytes long.
 Data: <P(&#179;&#193;|           > 50 28 B3 C1 7C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000027CC1B32850, 40 bytes long.
 Data: <&#176;&#173;&#178;&#193;|    &#211;&#178;&#193;|   > B0 AD B2 C1 7C 02 00 00 20 D3 B2 C1 7C 02 00 00 
{68} normal block at 0x0000027CC1B2AEA0, 16 bytes long.
 Data: < &#234;z&#171;&#247;           > 80 EA 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027CC1B2AD10, 16 bytes long.
 Data: <@&#233;z&#171;&#247;           > 40 E9 7A AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027CC1B2B850, 16 bytes long.
 Data: <&#248;Ww&#171;&#247;           > F8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027CC1B2B580, 16 bytes long.
 Data: <&#216;Ww&#171;&#247;           > D8 57 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027CC1B2AA90, 16 bytes long.
 Data: <P w&#171;&#247;           > 50 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027CC1B2B7B0, 16 bytes long.
 Data: <0 w&#171;&#247;           > 30 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027CC1B2AAE0, 16 bytes long.
 Data: <&#224; w&#171;&#247;           > E0 02 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027CC1B2B260, 16 bytes long.
 Data: <  w&#171;&#247;           > 10 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027CC1B2B9E0, 16 bytes long.
 Data: <p w&#171;&#247;           > 70 04 77 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027CC1B2B940, 16 bytes long.
 Data: < &#192;u&#171;&#247;           > 18 C0 75 AB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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