Task 38585238

Name HIF2A_A05_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND7356_0
Workunit 31548639
Created 19 Dec 2025, 12:49:50 UTC
Sent 19 Dec 2025, 12:49:56 UTC
Report deadline 24 Dec 2025, 12:49:56 UTC
Received 19 Dec 2025, 17:26:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605936
Run time 4 hours 35 min
CPU time 3 hours 34 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,054.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 440.05 MB
Peak swap size 6.43 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:51:55 (12372): wrapper (7.9.26016): starting
07:51:55 (12372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
07:51:56 (12372): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:51:56 (12372): 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 'D:\Data\slots\16\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 'D:\Data\slots\16\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
12:25:53 (12372): C:/Windows/system32/cmd.exe exited; CPU time 12887.718750
12:25:53 (12372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 294223163 bytes.
Dumping objects ->
{3835278} normal block at 0x0000020CD4D21730, 48 bytes long.
 Data: <PATH=D:\Data\slo> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{3835267} normal block at 0x0000020CD4E66410, 32 bytes long.
 Data: <HOME=D:\Data\slo> 48 4F 4D 45 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{3835256} normal block at 0x0000020CD4E65CF0, 32 bytes long.
 Data: <TMP=D:\Data\slot> 54 4D 50 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 74 
{3835245} normal block at 0x0000020CD4E65D50, 32 bytes long.
 Data: <TEMP=D:\Data\slo> 54 45 4D 50 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{3835234} normal block at 0x0000020CD4E662F0, 32 bytes long.
 Data: <TMPDIR=D:\Data\s> 54 4D 50 44 49 52 3D 44 3A 5C 44 61 74 61 5C 73 
{3835203} normal block at 0x0000020CD4D20F50, 48 bytes long.
 Data: <PATH=D:\Data\slo> 50 41 54 48 3D 44 3A 5C 44 61 74 61 5C 73 6C 6F 
{3835192} normal block at 0x0000020CD4D502C0, 141 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) : {3835189} normal block at 0x0000020CD31C6A20, 8 bytes long.
 Data: <   &#211;    > 00 00 1A D3 0C 02 00 00 
{3834568} normal block at 0x0000020CD4D50870, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x0000020CD31C71A0, 8 bytes long.
 Data: < x&#235;&#212;    > 00 78 EB D4 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020CD31D0340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020CD31C7CB0, 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 0x0000020CD31D1BF0, 16 bytes long.
 Data: < 9 &#211;            > 88 39 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020CD31D1920, 16 bytes long.
 Data: <`9 &#211;            > 60 39 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020CD31CBC20, 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 0x0000020CD31D18D0, 16 bytes long.
 Data: <89 &#211;            > 38 39 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020CD31D1830, 16 bytes long.
 Data: < 9 &#211;            > 10 39 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020CD31D17E0, 16 bytes long.
 Data: <&#232;8 &#211;            > E8 38 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020CD31D16A0, 16 bytes long.
 Data: <&#192;8 &#211;            > C0 38 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020CD31CD2C0, 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 0x0000020CD31D14C0, 16 bytes long.
 Data: <&#168;^ &#211;            > A8 5E 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020CD31CBDA0, 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 0x0000020CD31D1AB0, 16 bytes long.
 Data: < ^ &#211;            > 80 5E 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020CD31D2190, 16 bytes long.
 Data: <X^ &#211;            > 58 5E 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020CD31D15B0, 16 bytes long.
 Data: <0^ &#211;            > 30 5E 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020CD31D1880, 16 bytes long.
 Data: < ^ &#211;            > 08 5E 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020CD31D1C90, 16 bytes long.
 Data: <&#224;] &#211;            > E0 5D 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020CD31D1420, 16 bytes long.
 Data: <&#184;] &#211;            > B8 5D 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020CD31CC3A0, 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 0x0000020CD31D1790, 16 bytes long.
 Data: < ] &#211;            > 90 5D 1B D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020CD31B5D90, 320 bytes long.
 Data: <   &#211;    &#160;&#195; &#211;    > 90 17 1D D3 0C 02 00 00 A0 C3 1C D3 0C 02 00 00 
{273} normal block at 0x0000020CD31D1BA0, 16 bytes long.
 Data: <&#160;8 &#211;            > A0 38 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020CD31D2000, 16 bytes long.
 Data: <x8 &#211;            > 78 38 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020CD31CB860, 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 0x0000020CD31D1FB0, 16 bytes long.
 Data: <P8 &#211;            > 50 38 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020CD31CB620, 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 0x0000020CD31D1470, 16 bytes long.
 Data: < 7 &#211;            > 98 37 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020CD31D1380, 16 bytes long.
 Data: <p7 &#211;            > 70 37 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020CD31D2140, 16 bytes long.
 Data: <H7 &#211;            > 48 37 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020CD31D20F0, 16 bytes long.
 Data: < 7 &#211;            > 20 37 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020CD31D20A0, 16 bytes long.
 Data: <&#248;6 &#211;            > F8 36 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020CD31D1600, 16 bytes long.
 Data: <&#208;6 &#211;            > D0 36 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020CD31D13D0, 16 bytes long.
 Data: <@&#207; &#211;            > 40 CF 1C D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020CD31CCF40, 40 bytes long.
 Data: <&#208;  &#211;    P &#210;&#212;    > D0 13 1D D3 0C 02 00 00 50 0F D2 D4 0C 02 00 00 
{259} normal block at 0x0000020CD31D1F60, 16 bytes long.
 Data: <&#176;6 &#211;            > B0 36 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020CD31D1A60, 16 bytes long.
 Data: < 6 &#211;            > 88 36 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020CD31CBB60, 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 0x0000020CD31D1510, 16 bytes long.
 Data: <`6 &#211;            > 60 36 1D D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020CD31D3660, 992 bytes long.
 Data: <   &#211;    `&#187; &#211;    > 10 15 1D D3 0C 02 00 00 60 BB 1C D3 0C 02 00 00 
{91} normal block at 0x0000020CD31CB980, 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 0x0000020CD31C7510, 16 bytes long.
 Data: <0&#211; &#211;            > 30 D3 1C D3 0C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020CD31CD330, 40 bytes long.
 Data: < u &#211;     &#185; &#211;    > 10 75 1C D3 0C 02 00 00 80 B9 1C D3 0C 02 00 00 
{68} normal block at 0x0000020CD31C69D0, 16 bytes long.
 Data: < &#234;h &#247;           > 80 EA 68 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020CD31C6CA0, 16 bytes long.
 Data: <@&#233;h &#247;           > 40 E9 68 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020CD31C6C50, 16 bytes long.
 Data: <&#248;We &#247;           > F8 57 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020CD31C72E0, 16 bytes long.
 Data: <&#216;We &#247;           > D8 57 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020CD31C6D40, 16 bytes long.
 Data: <P e &#247;           > 50 04 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020CD31C6BB0, 16 bytes long.
 Data: <0 e &#247;           > 30 04 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020CD31C7100, 16 bytes long.
 Data: <&#224; e &#247;           > E0 02 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020CD31C6930, 16 bytes long.
 Data: <  e &#247;           > 10 04 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020CD31C7420, 16 bytes long.
 Data: <p e &#247;           > 70 04 65 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020CD31C6FC0, 16 bytes long.
 Data: < &#192;c &#247;           > 18 C0 63 90 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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