Task 38582991

Name HIF2A_A07_A04_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND8573_0
Workunit 31547205
Created 13 Dec 2025, 16:38:35 UTC
Sent 13 Dec 2025, 16:38:40 UTC
Report deadline 18 Dec 2025, 16:38:40 UTC
Received 13 Dec 2025, 19:14:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632103
Run time 2 hours 35 min 37 sec
CPU time 2 hours 39 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,120.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.72 MB
Peak swap size 9.64 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:39:41 (8916): wrapper (7.9.26016): starting
17:39:41 (8916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
17:39:42 (8916): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:39:42 (8916): 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\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 'C:\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
20:13:11 (8916): C:/Windows/system32/cmd.exe exited; CPU time 9597.000000
20:13:11 (8916): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 104948563 bytes.
Dumping objects ->
{3835364} normal block at 0x000001D144B36960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000001D144B35CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001D144B365E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835331} normal block at 0x000001D144B368F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001D144B36880, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835289} normal block at 0x000001D146813FA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001D144B38530, 180 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) : {3835275} normal block at 0x000001D144B06E90, 8 bytes long.
 Data: <  &#173;D&#209;   > 00 00 AD 44 D1 01 00 00 
{3834622} normal block at 0x000001D144B38AD0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x000001D144B06850, 8 bytes long.
 Data: <@$&#135;F&#209;   > 40 24 87 46 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x000001D144B11600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001D144B12540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x000001D144B12E60, 16 bytes long.
 Data: <(9&#177;D&#209;           > 28 39 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D144B12D70, 16 bytes long.
 Data: < 9&#177;D&#209;           > 00 39 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D144B0BD70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x000001D144B12CD0, 16 bytes long.
 Data: <&#216;8&#177;D&#209;           > D8 38 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D144B12FA0, 16 bytes long.
 Data: <&#176;8&#177;D&#209;           > B0 38 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D144B12C80, 16 bytes long.
 Data: < 8&#177;D&#209;           > 88 38 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D144B12C30, 16 bytes long.
 Data: <`8&#177;D&#209;           > 60 38 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D144B0CD70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x000001D144B12F50, 16 bytes long.
 Data: <&#216;$&#177;D&#209;           > D8 24 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D144B0B710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x000001D144B12BE0, 16 bytes long.
 Data: <&#176;$&#177;D&#209;           > B0 24 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D144B12960, 16 bytes long.
 Data: < $&#177;D&#209;           > 88 24 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D144B12B40, 16 bytes long.
 Data: <`$&#177;D&#209;           > 60 24 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D144B12910, 16 bytes long.
 Data: <8$&#177;D&#209;           > 38 24 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D144B12B90, 16 bytes long.
 Data: < $&#177;D&#209;           > 10 24 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D144B12820, 16 bytes long.
 Data: <&#232;#&#177;D&#209;           > E8 23 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D144B0B6B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x000001D144B13090, 16 bytes long.
 Data: <&#192;#&#177;D&#209;           > C0 23 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D144B123C0, 320 bytes long.
 Data: < 0&#177;D&#209;   &#176;&#182;&#176;D&#209;   > 90 30 B1 44 D1 01 00 00 B0 B6 B0 44 D1 01 00 00 
{284} normal block at 0x000001D144B127D0, 16 bytes long.
 Data: <@8&#177;D&#209;           > 40 38 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D144B13130, 16 bytes long.
 Data: < 8&#177;D&#209;           > 18 38 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D144B0B8F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x000001D144B13590, 16 bytes long.
 Data: <&#240;7&#177;D&#209;           > F0 37 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D144B0BA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x000001D144B13310, 16 bytes long.
 Data: <87&#177;D&#209;           > 38 37 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D144B128C0, 16 bytes long.
 Data: < 7&#177;D&#209;           > 10 37 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D144B12AA0, 16 bytes long.
 Data: <&#232;6&#177;D&#209;           > E8 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D144B13220, 16 bytes long.
 Data: <&#192;6&#177;D&#209;           > C0 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D144B13540, 16 bytes long.
 Data: < 6&#177;D&#209;           > 98 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D144B12A00, 16 bytes long.
 Data: <p6&#177;D&#209;           > 70 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D144B129B0, 16 bytes long.
 Data: <&#208;&#202;&#176;D&#209;           > D0 CA B0 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D144B0CAD0, 40 bytes long.
 Data: <&#176;)&#177;D&#209;   &#160;? F&#209;   > B0 29 B1 44 D1 01 00 00 A0 3F 81 46 D1 01 00 00 
{270} normal block at 0x000001D144B134F0, 16 bytes long.
 Data: <P6&#177;D&#209;           > 50 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D144B12FF0, 16 bytes long.
 Data: <(6&#177;D&#209;           > 28 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D144B0B350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x000001D144B12730, 16 bytes long.
 Data: < 6&#177;D&#209;           > 00 36 B1 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D144B13600, 992 bytes long.
 Data: <0'&#177;D&#209;   P&#179;&#176;D&#209;   > 30 27 B1 44 D1 01 00 00 50 B3 B0 44 D1 01 00 00 
{102} normal block at 0x000001D144B0BD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x000001D144B06EE0, 16 bytes long.
 Data: <0&#207;&#176;D&#209;           > 30 CF B0 44 D1 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000001D144B0CF30, 40 bytes long.
 Data: <&#224;n&#176;D&#209;    &#189;&#176;D&#209;   > E0 6E B0 44 D1 01 00 00 10 BD B0 44 D1 01 00 00 
{79} normal block at 0x000001D144B067B0, 16 bytes long.
 Data: < &#234; v&#247;           > 80 EA 18 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D144B07020, 16 bytes long.
 Data: <@&#233; v&#247;           > 40 E9 18 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D144B06490, 16 bytes long.
 Data: <&#248;W v&#247;           > F8 57 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D144B07110, 16 bytes long.
 Data: <&#216;W v&#247;           > D8 57 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D144B063F0, 16 bytes long.
 Data: <P  v&#247;           > 50 04 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D144B06FD0, 16 bytes long.
 Data: <0  v&#247;           > 30 04 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D144B06B70, 16 bytes long.
 Data: <&#224;  v&#247;           > E0 02 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D144B06DF0, 16 bytes long.
 Data: <   v&#247;           > 10 04 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D144B06A30, 16 bytes long.
 Data: <p  v&#247;           > 70 04 15 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D144B071B0, 16 bytes long.
 Data: < &#192; v&#247;           > 18 C0 13 76 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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