Task 38601115

Name PTP1B_A08_A07_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-5-6-RND8628_0
Workunit 31555740
Created 9 Apr 2026, 10:34:42 UTC
Sent 9 Apr 2026, 10:34:49 UTC
Report deadline 14 Apr 2026, 10:34:49 UTC
Received 9 Apr 2026, 17:22:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 2 hours 12 min 55 sec
CPU time 2 hours 12 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 578.40 MB
Peak swap size 12.73 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:12:51 (71244): wrapper (7.9.26016): starting
10:12:51 (71244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
10:12:52 (71244): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:12:52 (71244): 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
12:22:33 (71244): C:/Windows/system32/cmd.exe exited; CPU time 7975.765625
12:22:33 (71244): 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: 150463143 bytes.
Dumping objects ->
{3835538} normal block at 0x00000229C9C257B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000229C9C25EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x00000229C9C259E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x00000229C9C25970, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000229C9C25E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x00000229CBA26150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x00000229CBA3EDB0, 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) : {3835449} normal block at 0x00000229C9C1E530, 8 bytes long.
 Data: <   &#202;)   > 00 00 20 CA 29 02 00 00 
{3834671} normal block at 0x00000229CBA3F490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000229C9C1EA30, 8 bytes long.
 Data: <&#208;&#166;&#196;&#201;)   > D0 A6 C4 C9 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000229C9C11820, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229C9C13460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000229C9C26E20, 16 bytes long.
 Data: <&#216;t&#194;&#201;)           > D8 74 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000229C9C26DD0, 16 bytes long.
 Data: <&#176;t&#194;&#201;)           > B0 74 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000229C9C21F70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000229C9C269C0, 16 bytes long.
 Data: < t&#194;&#201;)           > 88 74 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000229C9C267E0, 16 bytes long.
 Data: <`t&#194;&#201;)           > 60 74 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229C9C27140, 16 bytes long.
 Data: <8t&#194;&#201;)           > 38 74 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000229C9C26F10, 16 bytes long.
 Data: < t&#194;&#201;)           > 10 74 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000229C9C25AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000229C9C26E70, 16 bytes long.
 Data: <&#232; &#194;&#201;)           > E8 0F C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000229C9C21A30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000229C9C26880, 16 bytes long.
 Data: <&#192; &#194;&#201;)           > C0 0F C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229C9C27000, 16 bytes long.
 Data: <  &#194;&#201;)           > 98 0F C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000229C9C26510, 16 bytes long.
 Data: <p &#194;&#201;)           > 70 0F C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229C9C26830, 16 bytes long.
 Data: <H &#194;&#201;)           > 48 0F C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000229C9C265B0, 16 bytes long.
 Data: <  &#194;&#201;)           > 20 0F C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000229C9C26650, 16 bytes long.
 Data: <&#248; &#194;&#201;)           > F8 0E C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229C9C217F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000229C9C262E0, 16 bytes long.
 Data: <&#208; &#194;&#201;)           > D0 0E C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229C9C20ED0, 320 bytes long.
 Data: <&#224;b&#194;&#201;)   &#240; &#194;&#201;)   > E0 62 C2 C9 29 02 00 00 F0 17 C2 C9 29 02 00 00 
{267} normal block at 0x00000229C9C26420, 16 bytes long.
 Data: <&#240;s&#194;&#201;)           > F0 73 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000229C9C26600, 16 bytes long.
 Data: <&#200;s&#194;&#201;)           > C8 73 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000229C9C21370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000229C9C270A0, 16 bytes long.
 Data: <&#160;s&#194;&#201;)           > A0 73 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000229C9C216D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000229C9C26C90, 16 bytes long.
 Data: <&#232;r&#194;&#201;)           > E8 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000229C9C268D0, 16 bytes long.
 Data: <&#192;r&#194;&#201;)           > C0 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000229C9C266F0, 16 bytes long.
 Data: < r&#194;&#201;)           > 98 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229C9C26EC0, 16 bytes long.
 Data: <pr&#194;&#201;)           > 70 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000229C9C263D0, 16 bytes long.
 Data: <Hr&#194;&#201;)           > 48 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000229C9C26240, 16 bytes long.
 Data: < r&#194;&#201;)           > 20 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000229C9C26790, 16 bytes long.
 Data: <&#240;\&#194;&#201;)           > F0 5C C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000229C9C25CF0, 40 bytes long.
 Data: < g&#194;&#201;)   Pa&#162;&#203;)   > 90 67 C2 C9 29 02 00 00 50 61 A2 CB 29 02 00 00 
{253} normal block at 0x00000229C9C26920, 16 bytes long.
 Data: < r&#194;&#201;)           > 00 72 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000229C9C26380, 16 bytes long.
 Data: <&#216;q&#194;&#201;)           > D8 71 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000229C9C21DF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000229C9C266A0, 16 bytes long.
 Data: <&#176;q&#194;&#201;)           > B0 71 C2 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000229C9C271B0, 992 bytes long.
 Data: <&#160;f&#194;&#201;)   &#240; &#194;&#201;)   > A0 66 C2 C9 29 02 00 00 F0 1D C2 C9 29 02 00 00 
{85} normal block at 0x00000229C9C21D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000229C9C1DEF0, 16 bytes long.
 Data: <p&#199;&#192;&#201;)           > 70 C7 C0 C9 29 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000229C9C0C770, 40 bytes long.
 Data: <&#240;&#222;&#193;&#201;)   0 &#194;&#201;)   > F0 DE C1 C9 29 02 00 00 30 1D C2 C9 29 02 00 00 
{62} normal block at 0x00000229C9C1DE00, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000229C9C1E3F0, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000229C9C1DD10, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000229C9C1E4E0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000229C9C1E9E0, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000229C9C1DC70, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000229C9C1DDB0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000229C9C1E080, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000229C9C1E490, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000229C9C1E5D0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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